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Research and Reports

Publications

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  1. S. H. Zhou, Y. Wang, S. Q. Shi, F. Sommer, L. Q. Chen, Z. K. Liu and R. E. Napolitano, Thermodynamic Assessment and Modeling of Phase Equilibria for the Cu-Mg Binary System Aided by the First-Principles Calculations, J. Phase Equilib., 2006, submitted.
  2. S. Zhang, Q. Han and Z.-K. Liu, Fundamental understanding of Na-induced high temperature embrittlement in Al-Mg alloys, Philosophical Magazine, 2006.
  3. L. Zhang, L. Q. Chen and Q. Du, Morphology of Critical Nuclei in Solid State Phase Transformations, Physical Reivew Letters, 2006, to be submitted.
  4. J. X. Zhang, W. M. Feng, Z. K. Liu and L. Q. Chen, Three-Dimensional Phase-Field Simulations of Equilibrium Morphology of Misfitting Precipitates, Acta Mater., 2006, to be submitted.
  5. S. J. Zhang, C. Brubaker, C. Jiang, M. Yang, Y. Zhong, Q. Y. Han and Z. K. Liu, A combined first-principles calculation and thermodynamic modeling of the F-K-Na system, Mater. Sci. Eng. A, Vol.418, 2006, 161-171.
  6. T. Wang, L.-Q. Chen and Z.-K. Liu, First-Principles Calculations and Phenomenological Modeling of Lattice Misfit in Ni-base Superalloys, Mater. Sci. Eng. A, 2006, accepted.
  7. Y. Wang, Z.-K. Liu, L. Q. Chen, L. Burakovsky and R. R. Ahuja, First-Principles Calculation of MgO: Phonon Theory Vs Mean-Field Potential Approach, J. Appl. Phys., 2006, accepted.
  8. T. Wang, Z. K. Liu and L. Q. Chen, Coarsening Kinetics of Gamma-Prime Precipitates in Ni-Al-Mo System, Acta Mater., Vol.to be submitted, 2006.
  9. T. Wang, L. Q. Chen and Z. K. Liu, Lattice Parameters and Local Lattice Distortions in Fcc-Ni Solutions, Metall. Mater. Trans., 2006, submitted.
  10. P. E. A. Turchi, L. Kaufman and Z.-K. Liu, Modeling of Ni-Cr-Mo based alloys: Part II: Kinetics, CALPHAD, 2006, submitted.
  11. P. E. A. Turchi, L. Kaufman and Z. K. Liu, Modeling of Ni-Cr-Mo based alloys: Part I - phase stability, CALPHAD, Vol.30, 2006, 70-87.
  12. K. Teranishi, J. Zhang, T. Wang, P. Raghavan, L.-Q. Chen and Z.-K. Liu, Readily Regenerable Reduced Microstructure Representations, Computational Materials Science, 2006, under review, 18 pages.
  13. K. Teranishi, P. Raghavan, J. Sun and P. Micharelis, An Evaluation of Limited Memory Sparse Linear Solvers for Thermo-Mechanical Applications, International Journal of Numerical Methods for Engineering, 2006, under reveiw, 25 pages.
  14. K. Teranishi, P. Raghavan and B. F. Smith, Parallel Scalable Tree-Based Incomplete Factorization Preconditioning, SIAM J. Sci. Comput., 2006, to be submitted.
  15. D. Shin, R. Arroyave, Z.-K. Liu and A. Van de Walle, Thermodynamic properties of binary HCP solution phases from special quasirandom structures, Phys. Rev. B, 2006, accepted.
  16. S. Shang, Y. Wang, R. Arroyave and Z.-K. Liu, Phase stability in a- and b-rhombohedral boron, Phys. Rev. Lett., 2006, submitted.
  17. D. J. Seol, S. Y. Hu, C. Wolverton, J. Murray, H. Weiland, Z. K. Liu and L. Q. Chen, A Computational Simulation of Precipitation During Stress Aging of Al-Cu Alloys, Acta Mater., 2006, submitted.
  18. C. Ravi, C. Wolverton and V. Ozolins, Predicting Metastable Phase Boundaries in Al-Cu Alloys from First-Principles Calculations of Free Energies: The Role of Atomic Vibrations, Europhys. Lett., Vol.73, 719, 2006.
  19. M. Ohno, A. Kozlov, R. Arroyave, Z. K. Liu and R. Schmid-Fetzer, Thermodynamic modeling of the Ca-Sn system based on finite temperature quantities from first-principles and experiment, Acta Mater., 2006.
  20. I. Lee, P. Raghavan and E. G. Ng, Effective Preconditioning through Ordering Interleaved with Incomplete Factorization, the SIAM Journal on Matrix Analysis and Applications, Vol. 27, 2006, 1069-1088.
  21. C. Jiang, L. Q. Chen and Z. K. Liu, First-principles study of constitutional and thermal point defects in B2PdIn, Intermetallics, Vol.14, 2006, 248-254.
  22. S. Y. Hu, J. Murray, H. Weiland, Z. K. Liu and L. Q. Chen, Thermodynamic Description and Growth Kinetics of Stoichiometric Precipitates in the Phase-Field Approach, CALPHAD, 2006, accepted.
  23. S. Y. Hu, M. I. Baskes, M. Stan and L. Q. Chen, Atomistic Calculations of Interfacial Energies, Nucleus Shape and Size of Precipitates in Al-Cu Alloys, Acta Mater., 2006, accepted.
  24. W. J. Golumbfskie, R. Arroyave, D. Shin and Z. K. Liu, Finite-temperature thermodynamic and vibrational properties of Al-Ni-Y compounds via first-principles calculations, Acta Mater., Vol.54, 2006, 2291-2304.
  25. W. Golumbfskie and Z. K. Liu, CALPHAD/first-principles re-modeling of the Co-Y binary system, J. Alloy. Compd., Vol.407, 2006, 193-200.
  26. W. M. Feng, P. Yu, S. Y. Hu, Z. K. Liu, Q. Du and L. Q. Chen, Spectral Implementation of Adaptive Moving Mesh Method for Phase-Field Equations, J. Comput. Phys., 2006, Accepted.
  27. M. Emelianenko, Z. K. Liu and Q. Du, A new algorithm for the automation of phase diagram calculation, Comput. Mater. Sci., Vol.35, 2006, 61-74.
  28. Q. Du and D. Wang, Mesh Optimization Based on the Centroidal Voronoi Tessellation, International Journal of Numerical Analysis and Modeling, 2006, accepted.
  29. Q. Du, M. Emeliaenko and L. Ju, Convergence properties of Lloyd’s iteration for computing the CVT, SIAM J. Numer. Anal., Vol.44, 2006, 102-119.
  30. R. Arroyave and Z.-K. Liu, Intermetallics in the Mg-Ca-Sn ternary System: Structural, Vibrational and Thermodynamic Properties from First Principles, Phys. Rev. B, 2006, accepted.
  31. R. Arroyave and Z. K. Liu, Thermodynamic modelling of the Zn-Zr system, CALPHAD, Vol.30, 2006, 1-13.
  32. R. Arroyave, A. van de Walle and Z.-K. Liu, First-principles calculations of the Zn-Zr system, Acta Mater., Vol.54, 2006, 473-482.
  33. S. H. Zhou, Y. Wang, C. Jiang, J. Z. Zhu, L. Q. Chen and Z. K. Liu, First-principles calculations and thermodynamic modeling of the Ni-Mo system, Mater. Sci. Eng. A, Vol.397, 2005, 288-296.
  34. Y. Zhong, M. Yang and Z. K. Liu, Contribution of first-principles energetics to Al-Mg thermodynamic modeling, CALPHAD, Vol.29, 2005, 303-311.
  35. Y. Zhong, A. A. Luo, J. O. Sofo and Z. K. Liu, First-principles investigation of laves phases in Mg-Al-Ca system, Mater. Sci. Forum, Vol.488-489, 2005, 169-175.
  36. P. Yu and Q. Du, A Variational Construction of Anistropic Mobility in Phase-Field Simulation, Discrete and Continuous Dynamic Systems, B, Vol.6, 2005, 391.
  37. P. Yu, S. Hu, Q. Du and L. Chen, An iterative perturbation scheme for treating inhomogeneous, elasticity in phase field models, J. Comput. Phys., Vol.208, 2005, 34-50.
  38. Y. Wang, C. Woodward, S. H. Zhou, Z. K. Liu and L. Q. Chen, Structural stability of Ni-Mo compounds from first-principles calculations, Scripta Mater., Vol.52, 2005, 17-20.
  39. Y. Wang, Z. K. Liu, L. Q. Chen, L. Burakovsky, D. L. Preston, W. Luo, B. Johansson and R. Ahuja, Mean-field potential calculations of shock-compressed porous carbon, Phys. Rev. B, Vol.71, 2005, 054110.
  40. J. W. Wang, C. Wolverton, S. Muller, Z. K. Liu and L. Q. Chen, First-principles growth kinetics and morphological evolution of Cu nanoscale particles in Al, Acta Mater., Vol.53, 2005, 2759-2764.
  41. A. Venimadhav, A. Soukiassian, D. A. Tenne, Q. Li, X. X. Xi, D. G. Schlom, R. Arroyave, Z. K. Liu, H. P. Sun, X. Q. Pan, M. Lee and N. P. Ong, Structural and transport properties of epitaxial NaxCoO2 thin films, Appl. Phys. Lett., Vol.87, 2005, 172104.
  42. P. E. A. Turchi, V. Drchal, J. Kudrnovsky, C. Colinet, L. Kaufman and Z. K. Liu, Application of ab initio and CALPHAD thermodynamics to Mo-Ta-W alloys, Phys. Rev. B, Vol.71, 2005, 094206.
  43. J. Sun, P. Michaleris, A. Gupta and P. Raghavan, A Fast Implementation of the FETI-DP Method: FETI-DP-RBS-LNA and Applications on Large Scale Problems with Localized Nonlinearities, International Journal for Numerical Methods in Engineering, Vol. 60, 2005, pp. 833--858.
  44. C. Ravi and C. Wolverton, Comparison of Thermodynamic Databases for 3xxand 6xxx Aluminum Alloys, Mater. Trans. A, Vol.36A,, 2005, 2013.
  45. K. Ozturk, Y. Zhong, L. Q. Chen, C. Wolverton, J. O. Sofo and Z. K. Liu, Linking first-principles energetics to CALPHAD: An application to thermodynamic modeling of the Al-Ca binary system, Metall. Mater. Trans. A, Vol.36A, 2005, 5-13.
  46. C. Jiang, L. Q. Chen and Z. K. Liu, First-principles study of constitutional point defects in B2NiAl using special quasirandom structures, Acta Mater., Vol.53, 2005, 2643-2652.
  47. R. E. García, W. C. Carter and S. A. Langer The Effect of Texture and Microstructure on the Macroscopic Properties of Polycrystalline Piezoelectrics: Application to BaTiO3 and PZN-PT, J. Am. Ceram. Soc., Vol.88, 2005, 750.
  48. R. E. Garcia, S. A. Langer and W. C. Carter, Finite element implementation of a thermodynamic description of piezoelectric microstructures, J. Am. Ceram. Soc., Vol.88, 2005, 742-749.
  49. Q. Du, C. Liu and X. Wang, Retrieving topological information from the phase field models, SIAM J. Appl. Math., Vol.65, 2005, 1913.
  50. Q. Du and W. Zhu, Modified exponential time differencing schemes: analysis and applications, BIT Numer Math, Vol.45, 2005, 307-328.
  51. Q. Du, P. Yu and C. Liu, FENE Dumbbell models and its several linear and nonlinear closure approximations, SIAM J. Multiscale Model. Simul., Vol.4, 2005, 709-731.
  52. Q. Du and D. Wang, New progress in robust and quality Delaunay mesh generation, J. Computational Applied Mathematics, Vol.195, 2005, 8-23.
  53. Q. Du, C. Liu, R.Ryham and X. Wang, Phase field modeling of the spontaneous curvature effect in cell membranes, Comm Pure Appl Anal, Vol.4, 2005, 537-548.
  54. Q. Du, C. Liu, R. Ryham and X. Wang, A phase field formulation of the Willmore problem, Nonlinearity, Vol.18, 2005, 1249-1267.
  55. Q. Du and D. S. Wang, Anisotropic centroidal Voronoi tessellations and their applications, SIAM J. Sci. Comput., Vol.26, 2005, 737-761.
  56. Q. Du, C. Liu and P. Yu, From Micro to Macro Dynamics Via a New Closure Approximation to the FENE Model of Polymeric Fluids, SIAM Multiscale Modeling and Simulations, Vol.3, 2005, 895-917.
  57. Q. Du and L. Ju, Approximations of a Ginzburg-Landau model for superconducting hollow spheres based on spherical centroidal Voronoi tessellations, Mathematics of Computation, Vol.74, 2005, 1257-1280.
  58. R. Arroyave, D. Shin and Z. K. Liu, Ab initio thermodynamic properties of stoichiometric phases in the Ni-Al system, Acta Mater., Vol.53, 2005, 1809-1819.
  59. R. Arroyave, D. Shin and Z. K. Liu, Modification of the thermodynamic model for the Mg-Zr system, CALPHAD, Vol.29, 2005, 230-238.
  60. J. Z. Zhu, T. Wang, A. J. Ardell, S. H. Zhou, Z. K. Liu and L. Q. Chen, Three-dimensional phase-field simulations of coarsening kinetics of gamma-prime particles in binary Ni-Al alloys, Acta Mater., Vol.52, 2004, 2837-2845.
  61. Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L. Q. Chen and Z. K. Liu, Ab initio lattice stability in comparison with CALPHAD lattice stability, CALPHAD, Vol.28, 2004, 79-90.
  62. Y. Wang, Z. K. Liu and L. Q. Chen, Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations, Acta Mater., Vol.52, 2004, 2665-2671.
  63. V. Vaithyanathan, C. Wolverton and L. Q. Chen, Modeling Precipitate Microstructure Evolution in Alloys With First-Principles Energetic Information, MATER SCI FORUM, Vol.vol. 449-4, 2004, 19.
  64. V. Vaithyanathan, C. Wolverton and L. Q. Chen, Multiscale Modeling of Theta' Precipitation in Al-Cu Binary Alloys, Acta Mater., Vol.52(10), 2004, p. 2973-2987.
  65. C. Ravi and C. Wolverton, First-principles study of crystal structure and stability of Al-Mg-Si-(Cu) precipitates, Acta Mater., Vol.52, 2004, 4213-4227.
  66. Z.-K. Liu, L.-Q. Chen, P. Raghavan, Q. Du, J. O. Sofo, S. A. Langer and C. Wolverton, An integrated framework for multi-scale materials simulation and design, J. Comput-Aided Mater. Des., Vol.11, 2004, 183-199.
  67. C. Jiang, C. Wolverton, J. Sofo, L. Q. Chen and Z. K. Liu, First-principles study of binary bcc alloys using special quasirandom structures, Phys. Rev. B, Vol.69, 2004, 214202.
  68. Q. Du, C. Liu and X. Wang, Retrieving topological information for phase field models, SIAM J. Applied Mathematics, 2004.
  69. Q. Du, C. Liu and X. Q. Wang, A phase field approach in the numerical study of the elastic bending energy for vesicle membranes, J. Comput. Phys., Vol.198, 2004, 450-468.
  70. Q. Du and W.Zhu, Stability analysis and applications of the exponential time differencing schemes, J. Computational Math., Vol.22, 2004, 200-209.
  71. Q. Du and D. Wang, Constrained boundary recovery for three dimensional Delaunay triangulation, Int. J. Numer. Meth. Eng., Vol.61, 2004, 1471-1500.
  72. Q. Du and L. Ju, Numerical simulations of the quantized vortices on a thin superconducting hollow sphere, J. Comput. Phys., Vol.201, 2004, 511-530.
  73. B. Bhowmick, P. Raghavan, L. McInnes and B. Norris, Faster PDE-based simulations using robust composite linear solvers, Futur. Gener. Comp. Syst., Vol.20, 2004, 373-387.
  74. N. Chawla, B. V. Patel, M. Koopman, K. K. Chawla, R. Saha, B. R. Patterson, E. R. Fuller and S. A. Langer, Microstructure-Based Simulation of Thermochemical Behavior of Composite Materials by Object Oriented Finite (OOF) Element Analysis, Mater. Charac., Vol.49, 2003, 395.

Book(s) of other one-time publication(s)

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  1. K. Teranishi and P. Raghavan, Parallel Hybrid Sparse Solvers Through Flexible Incomplete Cholesky Preconditioning, Lecture Notes in Computer Science, No. 3732, Applied Parallel Computing, 2006
  2. K. Teranishi and P. Raghavan, On the Performance of Parallel Preconditioners Based on Factors and Inverses, J. Dongarra, K. Madsen, J. Wasniewski, Eds., Revised Selected Papers from State of the Art in Scientific Computing: 7th International Conference, PARA 2004, Lyngby, Denmark, June 20-23 2004. Springer Lecture Notes of Computer Science, 2006, pp. 637-643.
  3. K. Teranishi and P. Raghavan, A Hybrid Parallel Preconditioner Using Incomplete Cholesky Factorization and Sparse Approximate Inversion, Proceedings of the 16th International Conference on Domain Decomposition Methods, Springer Verlag Lecture Notes in Computer Science (LNCS). 2006
  4. P. Raghavan, Advanced Algorithms and Software Components for Scientific Computing, Lecture Notes in Computer Science, No. 3732, Applied Parallel Computing, post-conference proceedings of PARA04, 2006, pp. 590-592.
  5. Y. Peng, L. Q. Chen and Q. Du, Applications of Moving Mesh Methods to the Fourier Spectral Approximations of Phase-Field Equations, World Scientific, 2006.
  6. Z.-K. Liu and L.-Q. Chen, Integration of First-Principles Calculations, Calphad Modeling, and Phase-Field Simulations, in Applied Computational Materials Modeling: Theory, Experiment and Simulations G. Bozzolo, Ed. Springer, 2006.
  7. M. H. Heroux, P. Raghavan and H. D. Simon, Frontiers of Scientific Computing, An edited volume, to be published in the SIAM book series on Software, Tools, and Environments; also its introductory and concluding chapters: Frontiers of Scientific Computing: An Overview, and Opportunities and Challenges for Parallel Computing in Science and Engineering, 2006.
  8. L. Q. Chen, Phase-Field Modeling, Fundamentals and Applications of Multiscale Materials Modelling, ed. Z.X. Guo, Editor, 2006.
  9. R. Arroyave, M. Ohno, R. Schmid-Fetzer and Z.-K. Liu, Finite-Temperature Thermodynamic Properties of Intermetallics in the Mg-Ca-Sn System via First-Principles Methods, A. Luo, Ed., Magnesium Technology 2006, San Francisco, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2006, pp. 175-180.
  10. Y. Zhong, A. Luo, J. F. Nie, J. O. Sofo and Z.-K. Liu, New Phases in Mg-Al-Ca System, N. R. Neelameggham, H. I. Kaplan, B. R. Powell, Eds., Magnesium Technology 2005, San Francisco, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2005, pp. 185-190.
  11. J. Sun, P. Michaleris, A. Gupta and P. Raghavan, Applications of the FETI-DP-RBS-LNA algorithm on Coupled Linear-Nonlinear Large Scale Problems with Localized Nonlinearities, Proceedings for the Sixteenth International Conference on Domain Decomposition Methods (DD16), Jan 2005,, 2005
  12. M. Menon, E. Richter, I. Lee, K. Teranishi and P. Raghavan, Large Scale Simulations of Branched Si-nanowires, Proceedings of The IEEE/ACM International Workshop on High Performance Computing for Nano-science and Technology (HPCNano05), 2005
  13. K. Malkowski and P. Raghavan, Multi-Pass Mapping Schemes For Parallel Sparse Matrix Computations, V. S. Sunderam, G. D. van Albada, P. M. A. Sloot, J. J. Dongarra, Eds., Proceedings of ICCS 2005: 5th International Conference on Computational Science, Lecture Notes in Computer Science, Computational Science- ICCS 2005 Number 3514, Springer Verlag, pp. 245-255, May 2005., 2005
  14. S. A. Langer, A. C. E. Reid, R. E. García and S.-I. Haan, OOF2: The Manual,http://www.ctcms.nist.gov/oof/oof2.html>http://www.ctcms.nist.gov/oof/oof2.html.
  15. S. Bhowmick, D. Kaushik, L. McInnes, B. Norris and P. Raghavan, Parallel Adaptive Solvers in Compressible PETSc-FUN3D Simulations,Argonne National Laboratory preprint ANL/MCS-P1279-0805, Proceedings of the 17th International Conference on Parallel Computational Fluid Dynamics, Aug 2005., 2005
  16. S. Bhowmick, D. Kaushik, L. McInnes, B. Norris and P. Raghavan, Adaptive Solvers for Computational Fluid Dynamics Applications, Proceedings of the International Conference on Parallel Computational Fluid Dynamics, May 2005, 2005
  17. R. Arroyave and Z.-K. Liu, Thermodynamics of Mg-Zn-Zr: Implication on The Effect of Zr on Grain Refining of Mg-Zn Alloys, N. R. Neelameggham, H. I. Kaplan, B. R. Powell, Eds., Magnesium Technology 2005, San Francisco, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2005, pp. 203-208.
  18. S. H. Zhou, Y. Wang, J. Z. Zhu, T. Wang, L. Q. Chen, R. A. MacKay and Z.-K. Liu, Computational Tools for Designing Ni-Base Superalloys, K. A. Green, et al., Eds., Superalloy 2004, TMS, 2004, pp. 969-975.
  19. Y. Zhong, A. A. Luo, J. O. Sofo and Z.-K. Liu, Laves Phases in Mg-Al-Ca Alloys, A. A. Luo, Ed., Magnesium Technology 2004, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2004, pp. 317-323.
  20. V. Vaithyanathan, C. Wolverton and L. Q. Chen, Modeling Precipitate Microstructure Evolution in Alloys with First-Principles Energetic Information, Designing, Processing and Properties of Advanced Engineering Materials, Pts 1 and 2., 2004, p. 19-24.
  21. K. Teranishi, P. Raghavan and Z. K. Liu, Towards A Grid Enabled System for Multicomponent Materials Design, Proceedings of CCGrid04: IEEE International Symposium on Cluster Computing and the Grid, Chicago, Illinois, April 2004, 2004.
  22. K. Teranishi and P. Raghavan, Hybrid Incomplete Cholesky-Conjugate Gradient Solvers through Flexible Preconditioning, post-conference proceedings of PARA04, Workshop on State-of-the-art in Scientific Computing, June 20-23, 2004, Lyngby, Denmark, 2004.
  23. S. Prins, R. Arroyave and Z.-K. Liu, B2 Structures and their Defect Structures: Part I. Ab Initio Enthalpy of Formation and Enthalpy of Mixing in the Al-Ni-Pt-Ru System, MRS Fall Meeting, Boston, MA, 2004, pp. S5.14.1-6.
  24. Z. K. Liu, L. Q. Chen, Q. Du, P. Raghavan, J. Sofo, S. A. Langer and C. C. Wolverton, ITR: Computational Tools for Multicomponent Materials Design, TMS Annual Meeting, Charlotte, NC, March, 2004
  25. R. E. García, A. C. E. Reid, S. A. Langer and W. C. Carter,Microstructural Modeling of Multifunctional Material Properties: The OOF Project, in Continuum Scale Simulation of Engineering Materials D. Raabe, F. Roters, F. Barlat, L.-Q. Chen, Eds. Wiley-VCH, Weinheim, 2004.
  26. L. Q. Chen and S. Y. Hu, Phase Field Method Applied to Strain-Dominated Microstructure Evolution During Solid-State Phase Transformations, in Continuum Scale Simulation of Engineering Materials - Fundamentals - Microstructures - Process Applications, 2004, Wiley-VCH. p. 271-296.
  27. L. Q. Chen, Introduction to Phase-Field Method of Microstructure Evolution, in Continuum Scale Simulation of Engineering Materials - Fundamentals - Microstructures - Process Applications, 2004, Wiley VCH. p. 37-56.
  28. S. Bhowmick, L. McInnes, B. Norris and P. Raghavan, Robust Algorithms and Software for Parallel PDE-Based Simulations, Proceedings of HPC 2004, The Twelfth Special Symposium on High Performance Computing at the 2004 Advanced Simulation Technologies Conference, Arlington, VA, pp. 37-42, April 2004., 2004.
  29. R. Arroyave, S. Prins and Z.-K. Liu, B2 Phases and their Defect Structures: Part II. Ab initio Vibrational and Electronic Free Energy in the Al-Ni-Pt-Ru System, MRS Fall Meeting, Boston, MA, 2004, pp. S5.13.1-6.
  30. P. E. A. Turchi, L. Kaufman and Z.-K. Liu, Modeling of Stability and Aging of Candidate Ni-Cr-Mo Based Alloys for the Yucca Mountain Project, LLNL Technical Report UCRL-MI-153055, May, 2003.
  31. K. Teranishi, P. Raghavan and C. Yang, Time-Memory Trade-offs Using Sparse Matrix Methods For Large-Scale Eigenvalue Problems, Proceedings of the 2003 International Conference on Computational Science and its Applications, Lecture notes in Computer Science 2677, Editors V. Kumar, M. L. Gavrilova C. J. K. Tan, and P. L'Ecuyer, pp. 840-847, May 2003, 2003.
  32. B. Norris, L. McInnes, S. Bhowmick and P. Raghavan, Adaptive Sparse Linear Solvers for Implicit CFD Using Newton-Krylov Algorithms, Proceedings of the Second MIT Conference on Computational Fluid and Solid Mechanics, Editor K. J. Bathe, Volume 2, pp. 1024-1028, June 2003, 2003.
  33. I. Lee, P. Raghavan, S. Schofield and P. Fischer, Dimension Reduction in Spectral Element Methods, Computational Fluid and Solid Mechanics 2003, Proceedings of the Second MIT Conference on Computational Fluid and Solid Mechanics, Editor K. J. Bathe, Volume 2, pp. 2039-2042, June 2003, 2003.
  34. P. Hovland, K. Keahey, L. C. McInnes, B. Norris, L. F. Diachin and P. Raghavan, A Quality of Service Approach for High-Performance Numerical Components, Proceedings of the Workshop on Quality-of-Service in Component-Based Software Engineering, Software Technologies Conference, Toulouse, France, Editor J. M. Bruel, pp. 89-98, June 2003, 2003.
  35. L. Q. Chen, S. Y. Hu, V. Vaithyanathan, C. Jiang, J. W. Wang, Z. K. Liu, C. Wolverton, J. L. Murray, H. Weiland and S. Muller, Computer modeling of phase transformations in Al-alloys, Materials Solutions Conference 2003, Pittsburgh, PA, USA, 13-15 Oct. 2003, ASM International, Member/Customer Service Center, Materials Park, OH 44073-0002, USA, 2003, pp. 133-136.
  36. S. Bhowmick, L. McInnes, B. Norris and P. Raghavan, The Role of Multi-Method Linear Solvers in PDE-Based Simulations, Proceedings of the 2003 International Conference on Computational Science and its Applications, Lecture notes in Computer Science 2677, Editors V. Kumar, M. L. Gavrilova C. J. K. Tan, and P. L'Ecuyer, pp. 828-839, May 2003, 2003.

Presentations

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  1. H. Zhang, J. Saal, A. Saendeejing, R. Arroyave, D. Shin and Z.-K. Liu, Thermodynamic Properties of Mg Alloys, TOFA 2006, Invited, 2006
  2. H. Zhang, Y. Wang, L.-Q. Chen and Z.-K. Liu, Thermodynamic modeling of the Mg-Ca-Ce system by combining the first-principles and CALPHAD methods, 2006 Beijing International Materials Week, June 25-30, Beijing, China, 2006
  3. H. Zhang, C. Ravi, L.-Q. Chen, Z.-K. Liu and C. Wolverton, Predict metastable phase boundaries in Al-Mg-Si system from first-principles, TMS Annual Meeting, San Antonio, TX, 2006
  4. J. X. Zhang, W. M. Feng, S. Y. Hu, Z. K. Liu and L. Q. Chen, Three-Dimensional Phase-Field Simulations of Equilibrium Morphology of Misfitting Precipitates, Symposium "3-Dimensional Materials Science: 3-D Representation and Computation", 2006 TMS Annual Meeting, San Antonio, TX., 2006
  5. H. Zhang, C. Ravi, C. Wolverton, L. Q. Chen and Z. K. Liu, Predicted Metastable Phase Boundaries in Al-Mg-Si from First-Principles, the symposium "Computational Thermodynamics and Phase Transformations: Atomic Modeling Based Alloy Thermodynamics", 2006 TMS Annual Meeting, San Antonio, TX., 2006
  6. T. Wang, L.-Q. Chen and Z.-K. Liu, Lattice Mismatch in Ni-base Superalloys, 2006 Beijing International Materials Week, June 25-30, Beijing, China, invited, 2006
  7. Y. Wang, Z. K. Liu, L. Q. Chen and C. Wolverton, First-principles Calculations of Interfacial Energy and Entropy, Gordon Research Conference on Physical Metallurgy, July 24-28, Poster, 2006
  8. T. Wang, Y. Wang, C. Ravi, S. Y. Hu, J. X. Zhang, S. H. Zhou, C. Wolverton, Z. K. Liu and L. Q. Chen, Integration of Computational Tools for Predicting Thermodynamics and Precipitate Microstructure Evolution, to be presented in the symposium "Materials Design Approaches and Experiences II: New Tools", TMS 2006 Annual Meeting, San Antonio, TX., (Invited), 2006
  9. T. Wang, L. Q. Chen and Z. K. Liu, Solute-Solvent Interactions in fcc-Ni, to be presented at the symposium "Hume rothery Symposium: Multi-Component Alloy Thermodynamics: Alloy Thermodynamics I: Experiment and Modeling", 2006 TMS Annual Meeting, San Antonio, TX., 2006
  10. Y. Wang, C. Wolverton, C. Ravi, Z. K. Liu and L. Q. Chen, First-Principles Calculations of Lattice Mismatch and Interfacial Energies Between Beta-Double-Prime Mg5Si6 and alpha-Al in Al-Si-Mg Ternary Alloys, the symposium. "Computational Thermodynamics and Phase Transformations: Atomic Modeling Based Alloy Thermodynamics", 2006 TMS Annual Meeting, San Antonio, TX., 2006
  11. Y. Wang, Z. K. Liu and L. Q. Chen, Linear Response Theory verses Frozen Phonon Method: Ab Initio Thermodynamic Calculations, the symposium "Computational Thermodynamics and Phase Transformations: Atomic Modeling Based Alloy Thermodynamics", 2006 TMS Annual Meeting, San Antonio, TX, 2006
  12. K. Teranishi and P. Raghavan, Parallel Incomplete Cholesky Preconditioner with Selective Sparse Approximate Inversion, 2006 SIAM Conference on Parallel Processing for Scientific Computing.San Francisco, Feb. 22 - 24, 2006, 2006
  13. D. Shin, W. Golumbfskie, R. Arroyave and Z.-K. Liu, CALPHAD/First-Principles Hybrid Approach: The Study of Phase Equilibria and Solidification Behavior of the Al-Ni-Y System, TMS Annual Meeting, San Antonio, TX, (Invited), 2006
  14. S. Prins, R. Arroyave and Z.-K. Liu, First-Principles Defect Structures in B2 Phases, TMS Annual Meeting, San Antonio, TX, 2006
  15. S. Prins and Z.-K. Liu, Thermodynamic Modelling in the Al-Ni-Pt-Ru System, Global Research, GE, Jan. 19, 2006.
  16. M. Mantina, R. Arroyave, Y. Wang, C. Wolverton, L.-Q. Chen and Z.-K. Liu, Diffusion coefficients in pure metals and dilute alloys via first-principles, Gordon Research Conference on Physical Metallurgy, July 24-28, Poster, 2006
  17. Z.-K. Liu, Computational Techniques for Nanoscale Physics, GE Global Research, Niskayuna, NY, July 5, 2006, Invited Speaker, Computational Thermodynamics and Its Applications.
  18. Z.-K. Liu, First-Principles Calculations and Thermodynamic Modeling of MaterialsMaterials Day, Penn State, April 10, 2006, Poster.
  19. Z.-K. Liu, First-Principles Calculations and Thermodynamic Modeling of Materials, Computational Day, Penn State, Feb. 28, 2006, Poster.
  20. Z.-K. Liu, “Computational Materials Science Workshop,” The Scientific and Technical Intelligence Committee (STIC), Science and Technology Expert Partnership (STEP), August 16-17, 2006, Invited Speaker / Panelist, MatCASE: Materials Computation and Simulation Environment.
  21. Z.-K. Liu, “Phase Stability Prediction Through First-Principles Calculations and CALPHAD Modeling,” Seagate, Inc., Pittsburgh, April 6, 2006.
  22. Z.-K. Liu, “Computational Materials Science and Its Applications,” Kennametal, Inc., Latrobe, PA, May 5, 2006.
  23. Z.-K. Liu, Integrating First-Principles Calculations and Thermodynamics Modeling, TMS Annual Meeting, Hume-Rothery Award Symposium, San Antonio, AL, (Invited), 2006
  24. Z.-K. Liu and M. Mantina, “Workshop on High Throughput Analysis of Multicomponent Multiphase Diffusion Data,” NIST, Feb. 8, 2006, Invited Speaker, First-principles Prediction of Chemical Diffusivities at Dilute Concentrations.
  25. Z.-K. Liu, “Computational Techniques for Nanoscale Physics,” GE Global Research, Niskayuna, NY, July 5, 2006, Invited Speaker, Computational Thermodynamics and Its Applications.
  26. S. Y. Hu, M. I. Baskes, M. Stan and H. Chen, Molecular Dynamic Simulations of Thermodynamic Properties and Phase Stability in Al-Cu Alloys, TMS (The Minerals, Metals & Materials Society) Annual Meeting. 2006. San Antonio: TMS, 2006.
  27. W. M. Feng, P. Yu, S. Y. Hu, Z. K. Liu, Q. Du and L. Q. Chen, Applications of Moving Mesh Method to Phase-field Simulations, Computational Thermodynamics and Phase Transformations: Atomic Modeling Based Alloy Thermodynamics, 2006 TMS Annual Meeting, San Antonio, TX., 2006
  28. L. Q. Chen, Phase-field modeling of precipitate microstructure evolution in alloys, to be presented at the Gordon Research Conference on Physical Metallurgy on Microstructural Evolution and Stability: Challenges at the Intersection of Experiment and Theory, the Holderness School in Plymouth, New Hampshire, USA, July 23 - 28,2006, 2006
  29. L. Q. Chen, From First-Principles to Precipitate Microstructure Evolution in Alloys, Spring meeting of the German Physical Society in Dresden, March 27-31, 2006. (Invited), 2006
  30. L. Q. Chen, Computational Microstructure Evolution, Inaugural Lecture for the Royal Society Kan Tong Po Visiting Fellowship, Hong Kong Polytechnic University, Feb. 2006., 2006
  31. L. Q. Chen, PHASE-FIELD MODELS OF PHASE TRANSFORMATIONS AND MICROSTRUCTURE EVOLTUION, City University of Hong Kong, Feb. 10, 2006., 2006
  32. L. Q. Chen, Phase-field Models of Solid State Phase Transformations and Microstructure Evolution, Department of Mechanical Engineering and Croucher Laboratory on Multiscale Modeling and Simulations, Hong Kong University of Science and Technology, Feb. 2, 2006., 2006
  33. L. Q. Chen, Multiscale Approaches to Modeling Precipitate Microstructure Evolution in alloys, presented at the International Conference on Micromechanics and Microstructure Evolution: Modeling, Simulation and Experiments, September 11 - 16, Madrid, Spain (Keynote), 2006
  34. L. Q. Chen, Modeling Thermodynamics and Microstructure Evolution of Ni-base Superalloys, in 2004 TMS Annual Meeting Symposium: Computational Phase Transformations. 2004. Charlotte, North Carolina. (invited), 2006
  35. R. Arroyave, S. Prins and Z.-K. Liu, First-principles Thermodynamic Properties of the Stable Binary B2 Phases in the Al-Ni-Ru-Ir-Pd System, TMS Annual Meeting, San Antonio, TX, (Invited), 2006
  36. R. Arroyave, M. Ohno, Z.-K. Liu and R. Schmid-Fetzer, Finite-Temperature Thermodynamic Properties of Intermetallics in the Mg-Ca-Sn System via First-Principles Methods, TMS Annual Meeting, San Antonio, TX, 2006
  37. R. Arroyave, D. Shin, A. v. d. Walle and Z.-K. Liu, The Mg-Zn-Zr System: From First-Principles to (Grain Refining). An Integrated Approach to Materials Design, TMS Annual Meeting, San Antonio, TX, 2006
  38. Y. Zhong and Z.-K. Liu, New Phases in Mg-Al-Ca System, TMS Annual Meeting, San Francisco, February, 2005
  39. C. M. Wolverton, V. Ozolins, V. Vaithyanathan and L. Q. Chen, Computational Modeling of Al-Alloys, symposium 'The Armen G. Khachaturyan Symposium on Phase Transformation and Microstructure Evolution in Crystalline Solids: Session VI", TMS 2005 Annual Meeting, San Francisco, CA, Feb 2005. (Invited), 2005
  40. T. Wang, S.-H. Zhou, J.-Z. Zhu, L.-Q. Chen and Z.-K. Liu, Diffusion in fcc and L12 Phases of Ni-Al-Mo, TMS Annual Meeting, San Francisco, February, 2005
  41. T. Wang, J.-Z. Zhu, S.-H. Zhou, Z.-K. Liu and L.-Q. Chen, Lattice Mismatch and Microstructure Evolution in Ni-Base Alloys, TMS Annual Meeting, San Francisco, February, 2005
  42. W. Wang, J. Murray, H. Weiland, S. Y. Hu and L. Q. Chen, Aging Model for Aluminum Alloys: q¡é Precipitates in Al-Cu, MS T Fall meeting, September 2005, Pittsburgh, PA., 2005.
  43. W. Wang, J. Murray, H. Weiland, S. Y. Hu and L. Q. Chen, Modeling of Thickening of Plate-Like Precipitates, CMSN workshop, Boston, MA, May 2005, 2005.
  44. T. Wang, L.-Q. Chen and Z.-K. Liu, Phase field simulation of precipitate microstructure evolution in Ni-Al-Mo superalloys, Solid-Solid Phase Transformations in Inorganic Materials, Phoenix, Arizona, 2005, 2005.
  45. T. Wang, Y. Wang, J. Z. Zhu, S. H. Zhou, R. A. MacKay, Z.-K. Liu and L. Q. Chen, Computational Tools for Ni-Base Superalloys, Materials Day, April, 2005.
  46. K. Teranishi, P. Raghavan and B. F. Smith, Parallel Preconditioners for Sparse Liner Solutions, The 16th International Conference on Domain Decomposition Methods, New York City, NY, Jan. 12-15, 2005
  47. K. Teranishi, P. Raghavan and B. F. Smith, Tree-structured parallel preconditioners with incomplete factors and sparse approximate inverses, 2005 International conference on preconditioning techniques for large sparse matrix problems in scientific and industrial applications, Atlanta, Georgia, May 18-21, 2005.
  48. K. Teranishi, Performance of Parallel ICT Preconditioning using Selective Sparse Approximate Inversion, LA Seminar, Tokyo, Japan, Oct. 14, (invited), 2005
  49. K. Teranishi, P. Raghavan and Z. K. Liu, A Grid Enabled Multicomponent Materials Design System, SIAM Conference on Computational Science and Engineering (CSE05), Orlando, Fl, Feb 12-15, 2005., 2005
  50. D. Shin and Z.-K. Liu, Special Quasirandom Structure calculation of binary HCP alloys, CALPHAD, Maastricht, The Netherlands, May 22-27, 2005.
  51. C. A. Randall, G.Yang, S. i. Lee, Z.K.Liu and E.Dickey, Interfacial Stoichiometries in Base Metal Dielectric Multilayers, The International Conference on Electroceramics 2005 (ICE-2005), 2005.
  52. P. Raghavan, Parallel Scientific Computing and Its Applications, Information Technology Division,Air Force Rome Laboratory, Rome, NY,, 2005.
  53. S. Prins, R. Arroyave and Z.-K. Li, The Use of First-Principles Calculations for the Thermodynamic Modelling of B2 in the Al-Ni-Ru System, CALPHAD, Maastricht, The Netherlands, May 22-27, 2005.
  54. M. Menon, E. Richter, I. Lee, K. Teranishi and P. Rgahavan, Large scale simulations of branched Si-nanowires, The IEEE/ACM International Workshop on High Performance Computing for Nano-science and Technology (HPCNano05) Nov. 16, 2005, Seattle, Washington, USA., 2005.
  55. Z.-K. Liu, “Oversea Chinese Workshop,” Natural Science Foundation of China, Chengdu, Sichun, China, July 5, 2005, Invited Speaker, Multiscale, Multicomponent Materials Simulaiton and Design.
  56. Z.-K. Liu, “First-principles Calculations, CALPHAD Modeling and Applications,” Swiss Federal Institute of Technology Zurich (ETHZ), Switzerland, March 18, 2005.
  57. Z.-K. Liu, “Integrating First-principles Calculations and CALPHAD Modeling,” Max Planck Institute for Metals Research, Stuttgart, Germany, March 15, 2005.
  58. Z.-K. Liu, “NIST Workshop on Diffusion,” NIST, April 20, 2005, Invited Speaker, MatCASE: Forward Simulation and Inverse Design.
  59. Z.-K. Liu, SYSTEM MATERIALS DESIGN: First Principle Calculations, Computational Thermodynamics and Phase Transformations, Materials Day, April, 2005
  60. Z.-K. Liu, Some Issues on Integration of First-principles Calculations and CALPHAD Modeling, TMS Annual Meeting, San Francisco, February, 2005
  61. Z.-K. Liu, Lattice Stability from First-Principles and SGTE: A Case Study of fcc-Cr, CALPHAD, Maastricht, The Netherlands, May 22-27, 2005
  62. Z.-J. Liu, C. McNerny, P. Mehrotra, Y.-X. Liu and Z.-K. Liu, Computational investigations of bonding layer in CVD coated WC+Co cutting tools, MS&T 2005, Pittsburgh, PA, Setp. 26-28, 2005, 2005
  63. Z.-K. Liu, Forward Simulation and Inverse Design of Materials, Central South University, Changsha, China, July 6, 2005.
  64. Z.-K. Liu, Development of High Temperature Aluminum Based Alloys Through Computational and Experimental Methods, University of Science and Technology Beijing, Beijing, China, July 8, 2005.
  65. Z.-K. Liu, Computational Thermodynamics and Its Applications, Department of Materials Science and Engineering, The Pennsylvania State University, Sept. 8, 2005.
  66. Z.-K. Liu, Materials Models and Simulations for Nuclear Fuels, Los Alamos National Laboratory, DOE, Washington, DC, Nov. 18, 2005, Invited Speaker, Computational Materials Simulations and Design.
  67. Z.-K. Liu, Thermal Stability and Oxidation Behavior of Pt+Hf-modified Ni alloys, Ames Lab, Ames, Iowa, July 15, 2005, Invited Speaker, Computational Thermodynamics.
  68. Z.-K. Liu, Electronic and Optical Materials Workshop, Air Force Research Lab, Oglebay, OH, May 16-18, 2005, Invited Speaker, Forward Simulation and Inverse Design of Materials.
  69. Z.-K. Liu, Workshop on High Throughput Analysis of Multicomponent Multiphase Diffusion Data, NIST, April 20, 2005, Invited Speaker, MatCASE: Forward Simulation and Inverse Design.
  70. Z.-K. Liu, Ringberg Workshop on Thermodynamic Modeling and First-Principles Calculations, Ringberg Castle, Tegernsee, Germany, March 6-12, 2005, Invited Speaker, Application of Computational Thermodynamics and Phase Transformation Modeling to Thin Systems.
  71. S. i. Lee, M.-H. Kim, Z.-K. Liu and C. A. Randall, Defect Energies Revisited in Non-stoichiometric BaTiO3, Nonstoichiometric Compounds, Kauai, Hawaii, 2005
  72. K. Teranishi, P. Raghavan and B. F. Smith, Parallel Preconditioning for Sparse Linear Solutions, DD16: The 16th International Conference on Domain Decomposition Methods, New York City, NY, Jan. 12-15, 2005.
  73. S. Y. Hu, M. Maskes, L. Q. Chen, W. Wang, J. Murray and H. Weiland, Atomistic and Phase-field Simulations of Phase Stability and Growth Kinetics of Theta Prime in Al-Cu Alloys, CMSN workshop, Boston, MA, May 2005.
  74. W. J. Golumbfskie, R. Arroyave, D. W. Shin and Z.-K. Liu, Combining First-Principles and CALPHAD: Al-Ni-Y Phase Diagram Prediction, CALPHAD, Maastricht, The Netherlands, May 22-27, 2005.
  75. M. Emelianenko, Q. Du and Z.-K. Liu, A new algorithm for the automation of phase diagram calculation, NIST, March, invited, 2005.
  76. M. Emelianenko, Q. Du and Z.-K. Liu, A new algorithm for the automation of phase diagram calculation, Penn State Materials Sciences Day, April, poster, 2005.
  77. L. Q. Chen, Phase-field Research at Penn State, Workshop on Phase Field Models for the Prediction of Microstructural Evolution in Aerospace Alloys, Ohio State, June 27, 2005.
  78. L. Q. Chen, Applications of Phase-field Method to Phase Transformations, presented at a workshop on Computational Approaches in Materials Science, Mechanics and Geoscience, Aachen, Germany, June 8 - 10, 2005.
  79. L. Q. Chen, Phase-field Models of Solid State Phase Transformations and Microstructure Evoloution, in Third International conference on Microstructology, May 15-20, Birmingham, Al., 2005.
  80. S. Bhowmick, D. Kaushik, L. McInnes, B. Norris and P. Raghavan, Adaptive Solvers for Computational Fluid Dynamics Applications, Proceedings of the International Conference on Parallel Computational Fluid Dynamics, May 2005, to be presented by L. C. McInnes, 2005.
  81. R. Arroyave and Z.-K. Liu, Thermodynamics of Mg-Zn-Zr: Implication on the Effect of Zr on Grain Refining of Mg-Zn Alloys, TMS Annual Meeting, San Francisco, February, 2005
  82. W. Zhu, Q. Du, M. Emelianenko, P. Yu, S. Hu, J. Zhu, L.-Q. Chen and Z.-K. Liu, Recent algorithmic advances for MATCASE simulations, TMS Annual Meeting, Charlotte, NC, March, 2004
  83. J. Zhu, S. Zhou, Y. Wang, T. Wang, Z. K. Liu, C. Woodward, R. A. MacKay, A. J. Ardell and L.-Q. Chen, Modeling Thermodynamics and Microstructure Evolution of Ni-Base Superalloys, TMS Annual Meeting, Charlotte, NC, March, 2004
  84. S. Zhou, Y. Wang, T. Wang, J. Zhu, R. A. MacKay, L.-Q. Chen and Z.-K. Liu, Evaluation of the Thermodynamic Properties of the Ni-Mo-Ta System Incorporating First-Principles Calculations, TMS Annual Meeting, Charlotte, NC, March, 2004
  85. S. H. Zhou, Y. Wang, J. Z. Zhu, T. Wang*, L. Q. Chen, R. A. MacKay and Z.-K. Liu, Integration of Computational Tools for Designing Ni-base Superalloys, 10th Int. Symposium on Superalloys, Champion, PA, September 20-23, 2004
  86. Y. Zhong, J. O. Sofo and Z.-K. Liu, Investigation of Enthalpy of Formation for All the Possible Binary Laves Phases of Group IIA, TMS Annual Meeting, Charlotte, NC, March, 2004
  87. Y. Zhong, A. Luo, J. O.Sofo and Z.-K. Liu, Computational Thermodynamics and Experimental Investigation of Mg-Al-Ca System, TMS Annual Meeting, Charlotte, NC, March, 2004
  88. Y. Zhong, A. Luo, J. O. Sofo and Z.-K. Liu, First-Principles Investigation of Laves Phases in Mg-Al-Ca System, International Conference on Magnesium--Science, Technology and Applications, Beijing, China, September 20-24, 2004
  89. T. Wang, Y. Wang, L.-Q. Chen and Z.-K. Liu, First-Principles Calculations and Modeling on Lattice Parameters of the Ni-Al-Mo-Ta System, TMS Annual Meeting, Charlotte, NC, March, 2004
  90. Y. Wang, Z.-K. Liu and L.-Q. Chen, The Calculated Thermodynamic Properties of Al, Ni, NiAl, and Ni3Al, TMS Annual Meeting, Charlotte, NC, March, 2004
  91. Y. Wang, S. Zhou, Z.-K. Liu and L.-Q. Chen, The Calculated Energetics of Ni-Mo and Ni-Ta Alloy, TMS Annual Meeting, Charlotte, NC, March, 2004
  92. W. Wang, S. Hu, L.-Q. Chen, J. L. Murray and H. Weiland, Phase-field and Cellular Automata Simulations of Theta-Prime Precipitate Growth Morphology, the DOE CMSN workshop in Oak Ridge National Lab, TN, March 18, 2004. Meeting: CMSN, March 18-19,2004, Oak Ridge (invited), 2004
  93. J. Wang, C. Wolverton, S. Müller, Z.-K. Liu and L.-Q. Chen, Modeling Microstructure Evolution and Mechanical Properties of Alloys Based on First-Principles Energetics, TMS Annual Meeting, Charlotte, NC, March, 2004
  94. T. Wang, S. H. Zhou, J. Z. Zhu, Y. Wang, L. Q. Chen, Z. K. Liu and R. A. MacKay, Database Development and Microstructure Modeling in Ni-base Superalloys, ASM Materials Solutions Conference & Exposition, Columbus, Ohio, 2004
  95. P. E. A. Turchi, V. Drchal, J. Kudrnovsky, Z.-K. Liu and L. Kaufman, Interfacing Ab Initio Results to Phenomenological Alloy Thermodynamics, TMS Annual Meeting, Charlotte, NC, March, 2004
  96. K. Teranishi and P. Rgahavan, On the Performance of Parallel Preconditioners Based on Factors and Inverses, PARA'04 Workshop on State-of-the-art in scientific computing, Copenhagen, Denmark, June 20-23, 2004
  97. K. Teranishi and P. Raghavan, Hybrid Incomplete Cholesky-Conjugate Gradient Solvers through Flexible Preconditioning, PARA04: Workshop on State-of-the-art in Scientific Computing, June 20-23, 2004, Lyngby, Denmark, 2004.
  98. K. Teranishi and P. Raghavan, A Hybrid Parallel Preconditioner Using Incomplete Cholesky Factorization and Sparse Approximate Inversion, Sixteenth International Conference on Domain Decomposition Methods (DD16), 2004
  99. K. Teranishi, P. Raghavan and B. F. Smith, An Empirical Study of Parallel Preconditioning Schemes for Sparse Linear System Solution, The Eleventh SIAM Conference on Parallel Processing, San Francisco, CA, February 25 - 27, 2004.
  100. K. Teranishi, P. Raghavan and Z. K. Liu, Automating Multicomponent Materials Design, Symposium on Computational Thermodynamics and Phase Transformations, Annual TMS Meeting, Charlotte, NC, March, 2004
  101. K. Teranishi, P. Raghavan and Z. K. Liu, Towards A Grid Enabled System for Multicomponent Materials Design, CCGrid04: IEEE International Symposium on Cluster Computing and the Grid, Chicago, Illinois, April 2004.
  102. D. Shin and Z.-K. Liu, SQS (Special Quasirandom Structure) Calculation of Hexagonal Close Packed Phase, Gordon Research Conference on Physical Metallurgy, Holderness School, Plymouth, NH, July 25-30, 2004.
  103. D. Shin, K. Chang, J. Ruzyllo and Z.-K. Liu, Phase Stabilities in the Hf-O-Si System, TMS Annual Meeting, Charlotte, NC, March, 2004.
  104. D. J. Seol, S. Y. Hu, C. Wolverton, J. Murray, H. Weiland, Z. K. Liu and L.-Q. Chen, Computational Simulation of //021///bsp/'//esp/ Precipitation During Stress Aging of Al-Cu Alloys, TMS Annual Meeting, Charlotte, NC, March, 2004.
  105. C. Ravi and C. Wolverton, Structure and Stability of Al-Mg-Si-(Cu) Precipitates: A First-Principles Study, 2004 Annual TMS Meeting (Charlotte, NC), 2004.
  106. P. Raghavan and K. Teranishi, On the Performance of Parallel Preconditioners Based on Factors and Inverses, PARA'04, Workshop On State-Of-The-Art In Scientific Computing, Lyngby, Denmark, June 20 - 23, 2004.
  107. P. Raghavan, S. Bhowmick, L. C. McInnes and B. Norris, SuperSolvers: Multimethod Adaptive and Composite Solvers, PARA'04, Workshop On State-Of-The-Art In Scientific Computing, Lyngby, Denmark, June 20 - 23, 2004.
  108. P. Raghavan, K. Teranishi and Z.-K. Liu, Automating Multicomponent Materials Design, TMS Annual Meeting, Charlotte, NC, March, 2004.
  109. S. N. Prins and Z.-K. Liu, Experimental and Computational Investigations of the Al-Ni-Pt Ternary System, TMS Annual Meeting, Charlotte, NC, March, 2004.
  110. S. N. Prins, R. Arroyave, C. Jiang and Z.-K. Liu, B2 Phases and their Defect Structures: Part I. Enthalpy of Formation and Enthalpy of Mixing Calculations, MRS Fall Meeting, November 29 - December 3, 2004.
  111. K. Malkowski and P. Raghavan, Data Mapping Techniques for Parallel Sparse Factorization, The Eleventh SIAM Conference on Parallel Processing, San Francisco, CA, February 25 - 27, 2004, 2004.
  112. Z.-K. Liu, J. Wang, C. Wolverton, S. Müller and L.-Q. Chen, First-Principles Growth Kinetics and Morphological Evolution of Cu Nanoscale Particles in Al, NanoTechnology, Singapore, July, (Invited), 2004.
  113. Z.-K. Liu*, L.-Q. Chen, P. Raghavan, Q. Du, J. O. Sofo, S. Langer and C. Wolverton, An Integrated Framework for Multi-Scale Materials Simulation and Design, Symposium on Integration of Materials Microstructure in Design Optimization in The 2004 ASME International Design Engineering Technical Conferences & Computers and Information in Engineering Conference, Salt Lake City, Utah, September 28 - October 2, (Invited), 2004.
  114. Z.-K. Liu, Y. Wang and L.-Q. Chen, On the Ab Initio and CALPAHD Approaches to Lattice Stability, TMS Annual Meeting, Charlotte, NC, March, 2004.
  115. Z. K. Liu, L. Q. Chen, Q. Du, P. Raghavan, J. Sofo, S. A. Langer and C. C. Wolverton, ITR: Computational Tools for Multicomponent Materials Design, TMS Annual Meeting, Charlotte, NC, March, 2004.
  116. Z.-K. Liu, Forward Simulations and Inverse Design of Materials, International Conference on Heterogeneous Materials Mechanics, Chongqing, China, June, (Panel Presentation), 2004.
  117. Z.-K. Liu, Computational Thermodynamics and Its Applications,Nippon Steel Kimitsu Research and Development Lab, Japan, Oct. 27, 2004.
  118. Z.-K. Liu, Computational Thermodynamics and Materials Design, AirProducts, Inc., PA, October 27, 2004.
  119. Z.-K. Liu, Views on Forward Simulations and Inverse Design of Multicomponent Materials GATECH workshop on Inverse Techniques in Materials, Georgia Institute of Technology, April 26-28, 2004, Invited.
  120. Z.-K. Liu, NSF Information Technology Research (ITR) Workshop, Washington, DC, June 10-11, 2004, Poster, NSF ITR MatCASE.
  121. Z.-K. Liu, An Integrated Framework for Multi-Scale Materials Simulation and Design, International Conference on Heterogeneous Materials Mechanics, Chongqing, China, June, (Keynote), 2004
  122. Z.-K. Liu, Role of Computational Thermodynamics in Multi-Scale Materials Simulation and Design,Toyota Central R&D Labs, Inc., Nagoya, Japan, Oct. 28, 2004.
  123. Z.-K. Liu, Forward simulation and inverse design of materials, Department of Engineering Science and Mechanics, Penn State, October 6, 2004.
  124. Z.-K. Liu, Materials Models and Simulations for Nuclear Fuels, Los Alamos National Laboratory, Washington, DC, November 19, 2004, Invited Speaker, An Integrated Framework for Multi-Scale Materials Simulation and Design.
  125. Z.-K. Liu, Materials Design by Multi-Physics Calculations, Japan-China Computer Aided Materials and Molecular Design, Tokyo, Japan, October 24-26, (Invited), 2004
  126. Z.-K. Liu, CALPHAD Modeling: What More Can Be Done?, CALPHAD XXXIII, Krakow, Poland, May 30-June 4, 2004
  127. Z.-K. Liu, J. Zhu* and L.-Q. Chen, Simulations of Continuous and Discontinuous Precipitations in Mg-Al Alloys, TMS Annual Meeting, Charlotte, NC, March, (Invited), 2004
  128. Z.-K. Liu, Perspectives of CALPHAD, University of Science and Technology Beijing, June 16, 2004.
  129. Z.-K. Liu, CALPHAD: How Can First-Principles Help More?, University of Science and Technology Beijing, June 16, 2004.
  130. Z.-K. Liu, Computer Modeling of Thermodynamics and Phase Transformations in Ni-base Alloys, Institute of High Performance Computing, Singapore, July 13, 2004.
  131. Z.-K. Liu, Phase Stability, Diffusion, and Their Applications, Corning Inc., Corning, New York, August 30, 2004.
  132. Z.-K. Liu, Workshop on High Throughput Analysis of Multicomponent Multiphase Diffusion Data, NIST, April 1-2, 2004, Invited Speaker, First-principles Calculations of the Vacancy Formation Energy.
  133. S. Langer, OOF: Object-Oriented Modeling of Material Microstructure, Workshop on the Changing Face of Mathematical Software, International Federation for Information Processing, Washington, DC, June 3, 2004.
  134. S. Langer, Object Oriented Finite Element Analysis for Materials Scientists, Mechanical Engineering Department Seminar, University of Maryland, Baltimore County, April 9, 2004.
  135. S. Langer, Object Oriented Finite Element Analysis for Materials Scientists, Physics Department Colloquium, Georgetown University, February 17, 2004.
  136. C. Jiang, L.-Q. Chen and Z.-K. Liu, First-Principles Study of the Order-Disorder Transition of the Al4Cu9(Gamma) Phase, TMS Annual Meeting, Charlotte, NC, March, 2004.
  137. C. Jiang, C. Wolverton, Z.-K. Liu and L.-Q. Chen, Cluster Expansion of bcc Al-Cu: The Role of Mechanical Instabilities, TMS Annual Meeting, Charlotte, NC, March, 2004.
  138. S. Y. Hu, D. J. Seol, C. Wolverton, J. Murray, H. Weiland, Z. K. Liu and L. Q. Chen, A Phase-Field Model for q' Precipitation in Al-Cu Alloys, TMS Annual Meeting, Charlotte, NC, March, 2004.
  139. S. Y. Hu and L. Q. Chen, Phase-field simulation of spinodal decomposition in a constrained thin film with mobile interfacial dislocations, in the Symposium "Dislocations: Dislocations in complex materials", 2004 TMS Annual Meeting, Charlotte, NC, 2004.
  140. M. Emelianenko, Q. Du and Z.-K. Liu, A new algorithm for the automation of phase diagram calculation, NSF ITR Workshop, UIUC, June, 2004.
  141. L.-Q. Chen and Z.-K. Liu, Effect of External Mechanical Constraints on Phase Stability and Poly-domain Structures in Thin Films, TMS Annual Meeting, Charlotte, NC, March, (Invited), 2004.
  142. L. Q. Chen, Database Development and Microstructure Modeling in Ni-base Superalloys, The ASM Symposium on User Aspects of Phase Diagrams, Columbus, OH, October 2004. (Invited), 2004.
  143. L. Q. Chen, Phase-field Simulation of Microstructure Evolution, Ford Motor Company, August 5, 2004. (Invited), 2004.
  144. L. Q. Chen, Phase-field Simulation of Microstructure Evolution, Beijing University of Science and Technology, July 2, 2004 (Invited), 2004.
  145. L. Q. Chen, From First-Principles Calculations to Microstructure Evolution of Ni-base Superalloys, workshop on inverse techniques in materials design at Georgia Tech (in Atlanta Georgia) on April 26-28(invited), 2004.
  146. L. Q. Chen, Modeling the Motion of Theta-Prime/Matrix Interfaces in Al-Cu, presented at the DOE CMSN workshop in Oak Ridge National Lab, TN, March 18. (invited), 2004.
  147. S. Bhowmick, L. C. McInnes, B. Norris and P. Raghavan, Combinatorial Schemes for Developing Composite and Adaptive Solvers, The Eleventh SIAM Conference on Parallel Processing, San Francisco, CA, February 25 - 27, 2004, 2004.
  148. S. Bhowmick, L. McInnes, B. Norris and P. Raghavan, Robust Algorithms and Software for Parallel PDE-Based Simulations, The Twelfth Special Symposium on High Performance Computing at the 2004 Advanced Simulation Technologies Conference, Arlington, VA, , April 2004, 2004.
  149. R. Arroyave and Z.-K. Liu, Integration of Multiscale Materials Simulation and Design: Ab initio Methods and CALPHAD Approach, Gordon Research Conference on Physical Metallurgy, Holderness School, Plymouth, NH, July 25-30, 2004.
  150. R. Arroyave, S. N. Prins and Z.-K. Liu, First Principle Investigation of Thermodynamic Properties of Ordered B2 Phases and their Defect Structures: Part II. Vibrational and Electronic Free Energy Calculations, MRS Fall Meeting, November 29 - December 3, 2004.
  151. S. Zhou, L.-Q. Chen, R. A. MacKay, C. Woodward and Z.-K. Liu, Evaluation of the Thermodynamic Properties of the Ni-Mo System, CALPHAD XXXII, La Malbaie, Québec, Canada, May 25-30, 200.3
  152. J. Wang, C. Wolverton, S. Müller, L.-Q. Chen and Z.-k. Liu, First-Principles Kinetic Study of GP Zone Evolution in Al-Cu Alloys, CALPHAD XXXII, La Malbaie, Québec, Canada, May 25-30, 2003
  153. J. Wang, C. Wolverton, L.-Q. Chen, Z.-K. Liu and S. Müller, First-Principles Kinetic Study of GP Zones Evolution in Al-Cu Alloys, TMS Materials Science & Technology Fall Meeting, The Accelerated Implementation of Materials & Processes, Chicago, IL, (Invited), 2003.
  154. K. Teranishi, P. Raghavan and C. Yang, Time-Memory Trade-offs Using Sparse Matrix Methods For Large-Scale Eigenvalue Problems, The 2003 International Conference on Computational Science and its Applications, May 2003, 2003.
  155. D. Shin, W. Stevenson, P. Raghavan and Z.-K. Liu, Automation of Thermodynamic Database Development, CALPHAD XXXII, La Malbaie, Québec, Canada, May 25-30, 2003.
  156. P. Raghavan, S. Bhowmick, L. McInnes and B. Norris, Composite and Adaptive Solvers, Challenges in High Performance Simulations for Science and Engineering,Dagstuhl Seminar 03111, Schloss Dagstuhl,International Conference and Research Center For Computer ScienceUniversitdt des Saarlandes, Germany, March 9 - 14, 2003, 2003.
  157. P. Raghavan, I. Lee and E. Ng, Ordering Schemes for Preconditioning with Sparse Incomplete Factors, 2003 International Conference On Preconditioning Techniques For Large Sparse Matrix Problems In Scientific And Industrial Applications, Napa, October 27 - 29, 2003, 2003.
  158. P. Raghavan, S. Bhowmick, L. C. McInnes and B. Norris, Multi-Method Solvers For Improving the Performance of PDE-Based Simulation, Eighth SIAM Conference on Applied Linear Algebra,Williamsburg, VA, July 15 - 19, 2003, 2003.
  159. B. Norris, L. McInnes, S. Bhowmick and P. Raghavan, Adaptive Sparse Linear Solvers for Implicit CFD Using Newton-Krylov Algorithms, Second MIT Conference on Computational Fluid and Solid Mechanics, June 2003, 2003.
  160. I. Lee, P. Raghavan, S. Schofield and P. Fischer, Dimension Reduction in Spectral Element Methods, Computational Fluid and Solid Mechanics 2003, Second MIT Conference on Computational Fluid and Solid Mechanics, Editor K. J. Bathe, June 2003, 2003.
  161. S. Langer, Object Oriented Finite Element Analysis for Materials Scientists, Workshop on Nonequilibrium Interface Dynamics: Theory and Simulation from Atomistic to Continuum Scales, Center for Scientific Computation and Mathematical Modeling, University of Maryland, October 27,, 2003
  162. C. Jiang, C. Wolverton, L.-Q. Chen and Z.-K. Liu, Reassessing the Thermodynamics of Al-Cu using First-Principles Calculations, CALPHAD XXXII, La Malbaie, Québec, Canada, May 25-30, 200.
  163. S. Y. Hu, J. W. Wang, C. Jiang, V. Vaithyanathan, Z. K. Liu, L. Q. Chen*, J. Murray and H. Weiland, Computer Modeling of Phase Transformations in Al-Alloys, ASM Materials Solutions Conference & Exposition, Pittsburgh, PA, Oct. 13-15, (Invited), 2003.
  164. S. Y. Hu, C. Jiang, V. Vaithyanathan, L. Q. C. Z.K. Liu, J. Murray and H. Weiland, Modeling Precipitate Microstructure Evolution in Al-Cu Alloys, TMS Materials Science & Technology Fall Meeting, The Accelerated Implementation of Materials & Processes, Chicago, IL, 2003.
  165. P. Hovland, K. Keahey, L. C. McInnes, B. Norris, L. F. Diachin and P. Raghavan, A Quality of Service Approach for High-Performance Numerical Components, Workshop on Quality-of-Service in Component-Based Software Engineering, Software Technologies Conference, Toulouse, France, June 2003, 2003.
  166. L. Q. Chen, Computational Modeling of Phase Transformations in Al-Alloys, presented at 1st International Symposium on Metallurgical Modeling for Aluminum Alloys as a part of 2003 ASM Materials Solutions Conference, 13-16 October 2003, Pittsburgh, PA., (Invited), 2003.
  167. L. Q. Chen and Z. K. Liu, Computational Modeling of Phase Transformations in Alloys, The 3rd International Symposium on Designing, Processing and Properties of Advanced Engineering Materials, Jeju, Korea, November 5-8, (Invited), 2003.
  168. L. Q. Chen, Modeling Precipitate Microstructure Evolution in Al-Cu Alloys, MS&T '03: Materials Science & Technology 2003, Symposium: The Accelerated Implementation of Materials & Processes, Chicago, 2003.
  169. L. Q. Chen, Phase-field modeling of theta-prime precipitate microstructure evolution, presented at Alcoa Research Center, June 2003, 2003.
  170. S. Bhowmick, L. McInnes, B. Norris and P. Raghavan, The Role of Multi-Method Linear Solvers in PDE-Based Simulations, The 2003 International Conference on Computational Science and its Applications, May 2003, 2003.

Publications and Presentations from Interdisciplinary Research

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  1. L. Zhang, L. Q. Chen and Q. Du, Morphology of Critical Nuclei in Solid State Phase Transformations. Physical Reivew Letters, 2006, to be submitted.
  2. K. Teranishi and P. Raghavan, Parallel Hybrid Sparse Solvers Through Flexible Incomplete Cholesky Preconditioning, Lecture Notes in Computer Science, No. 3732, Applied Parallel Computing, 2006.
  3. K. Teranishi, J. Zhang, T. Wang, P. Raghavan, L.-Q. Chen and Z.-K. Liu, Readily Regenerable Reduced Microstructure Representations, Computational Materials Science, 2006, submitted, 18 pages.
  4. K. Teranishi, P. Raghavan, J. Sun and P. Micharelis, An Evaluation of Limited Memory Sparse Linear Solvers for Thermo-Mechanical Applications, International Journal of Numerical Methods for Engineering, 2006, submitted, 25 pages.
  5. K. Teranishi and P. Raghavan, On the Performance of Parallel Preconditioners Based on Factors and Inverses, J. Dongarra, K. Madsen, J. Wasniewski, Eds., Revised Selected Papers from State of the Art in Scientific Computing: 7th International Conference, PARA 2004, Lyngby, Denmark, June 20-23 2004. Springer Lecture Notes of Computer Science, 2006, pp. 637-643.
  6. K. Teranishi and P. Raghavan, A Hybrid Parallel Preconditioner Using Incomplete Cholesky Factorization and Sparse Approximate Inversion, Proceedings of the 16th International Conference on Domain Decomposition Methods, Springer Verlag Lecture Notes in Computer Science (LNCS). 2006
  7. K. Teranishi, P. Raghavan and B. F. Smith, Parallel Scalable Tree-Based Incomplete Factorization Preconditioning, SIAM J. Sci. Comput., 2006, to be submitted.
  8. K. Teranishi and P. Raghavan, Parallel Incomplete Cholesky Preconditioner with Selective Sparse Approximate Inversion, 2006 SIAM Conference on Parallel Processing for Scientific Computing.San Francisco, Feb. 22 - 24, 2006, 2006
  9. P. Raghavan, Advanced Algorithms and Software Components for Scientific Computing, Lecture Notes in Computer Science, No. 3732, Applied Parallel Computing, post-conference proceedings of PARA04, 2006, pp. 590--592.
  10. Y. Peng, L. Q. Chen and Q. Du, Applications of Moving Mesh Methods to the Fourier Spectral Approximations of Phase-Field Equations, World Scientific, 2006.
  11. I. Lee, P. Raghavan and E. G. Ng, Effective Preconditioning through Ordering Interleaved with Incomplete Factorization, the SIAM Journal on Matrix Analysis and Applications, Vol. 27, 2006, 1069--1088.
  12. M. H. Heroux, P. Raghavan and H. D. Simon, Frontiers of Scientific Computing,An edited volume, to be published in the SIAM book series on Software, Tools, and Environments; also its introductory and concluding chapters: Frontiers of Scientific Computing: An Overview, and Opportunities and Challenges for Parallel Computing in Science and Engineering, 2006.
  13. W. M. Feng, P. Yu, S. Y. Hu, Z. K. Liu, Q. Du and L. Q. Chen, Spectral Implementation of Adaptive Moving Mesh Method for Phase-Field Equations, J. Comput. Phys., 2006, Accepted.
  14. W. M. Feng, P. Yu, S. Y. Hu, Z. K. Liu, Q. Du and L. Q. Chen, Applications of Moving Mesh Method to Phase-field Simulations, Computational Thermodynamics and Phase Transformations: Atomic Modeling Based Alloy Thermodynamics, 2006 TMS Annual Meeting, San Antonio, TX., 2006
  15. M. Emelianenko, Z. K. Liu and Q. Du, A new algorithm for the automation of phase diagram calculation, Comput. Mater. Sci., Vol.35, 2006, 61-74.
  16. Q. Du and D. Wang, Mesh Optimization Based on the Centroidal Voronoi Tessellation, International Journal of Numerical Analysis and Modeling, 2006, accepted.
  17. Q. Du, M. Emeliaenko and L. Ju, Convergence properties of Lloyd’s iteration for computing the CVTs, SIAM J. Numer. Anal., Vol.44, 2006, 102-119.
  18. P. Yu and Q. Du, A Variational Construction of Anistropic Mobility in Phase-Field Simulation, Discrete and Continuous Dynamic Systems, B, Vol.6, 2005, 391.
  19. P. Yu, S. Hu, Q. Du and L. Chen, An iterative perturbation scheme for treating inhomogeneous, elasticity in phase field models, J. Comput. Phys., Vol.208, 2005, 34-50.
  20. K. Teranishi, P. Raghavan and B. F. Smith, Tree-structured parallel preconditioners with incomplete factors and sparse approximate inverses, 2005 International conference on preconditioning techniques for large sparse matrix problems in scientific and industrial applications, Atlanta, Georgia, May 18-21, 2005.
  21. K. Teranishi, P. Raghavan and B. F. Smith, Parallel Preconditioning for Sparse Linear Solutions, DD16: The 16th International Conference on Domain Decomposition Methods, New York City, NY, Jan. 12-15, 2005, 2005.
  22. K. Teranishi, P. Raghavan and Z. K. Liu, A Grid Enabled Multicomponent Materials Design System, SIAM Conference on Computational Science and Engineering (CSE05), Orlando, Fl, Feb 12-- 15, 2005., 2005.
  23. J. Sun, P. Michaleris, A. Gupta and P. Raghavan, Applications of the FETI-DP-RBS-LNA algorithm on Coupled Linear-Nonlinear Large Scale Problems with Localized Nonlinearities, Proceedings for the Sixteenth International Conference on Domain Decomposition Methods (DD16), Jan 2005,, 2005.
  24. J. Sun, P. Michaleris, A. Gupta and P. Raghavan, A Fast Implementation of the FETI-DP Method: FETI-DP-RBS-LNA and Applications on Large Scale Problems with Localized Nonlinearities, International Journal for Numerical Methods in Engineering, Vol. 60, 2005, pp. 833-858.
  25. P. Raghavan, Parallel Scientific Computing and Its Applications, Information Technology Division,Air Force Rome Laboratory, Rome, NY,, 2005.
  26. M. Menon, E. Richter, I. Lee, K. Teranishi and P. Raghavan, Large Scale Simulations of Branched Si-nanowires, Proceedings of The IEEE/ACM International Workshop on High Performance Computing for Nano-science and Technology (HPCNano05), 2005.
  27. K. Malkowski and P. Raghavan, Multi-Pass Mapping Schemes For Parallel Sparse Matrix Computations, V. S. Sunderam, G. D. van Albada, P. M. A. Sloot, J. J. Dongarra, Eds., Proceedings of ICCS 2005: 5th International Conference on Computational Science, Lecture Notes in Computer Science, Computational Science- ICCS 2005 Number 3514, Springer Verlag, pp. 245-255, May 2005., 2005.
  28. M. Emelianenko, Q. Du and Z.-K. Liu, A new algorithm for the automation of phase diagram calculation, NIST, March, invited, 2005.
  29. M. Emelianenko, Q. Du and Z.-K. Liu, A new algorithm for the automation of phase diagram calculation, Penn State Materials Sciences Day, April, poster, 2005.
  30. Q. Du, C. Liu and X. Wang, Retrieving topological information from the phase field models, SIAM J. Appl. Math., Vol.65, 2005, 1913.
  31. Q. Du and W. Zhu, Modified exponential time differencing schemes: analysis and applications, BIT Numer Math, Vol.45, 2005, 307-328.
  32. Q. Du, P. Yu and C. Liu, FENE Dumbbell models and its several linear and nonlinear closure approximations, SIAM J. Multiscale Model. Simul., Vol.4, 2005, 709-731.
  33. Q. Du and D. Wang, New progress in robust and quality Delaunay mesh generation, J. Computational Applied Mathematics, Vol.195, 2005, 8-23.
  34. Q. Du, C. Liu, R.Ryham and X. Wang, Phase field modeling of the spontaneous curvature effect in cell membranes, Comm Pure Appl Anal, Vol.4, 2005, 537-548.
  35. Q. Du, C. Liu, R. Ryham and X. Wang, A phase field formulation of the Willmore problem, Nonlinearity, Vol.18, 2005, 1249-1267.
  36. Q. Du and D. S. Wang, Anisotropic centroidal Voronoi tessellations and their applications, SIAM J. Sci. Comput., Vol.26, 2005, 737-761.
  37. Q. Du, C. Liu and P. Yu, From Micro to Macro Dynamics Via a New Closure Approximation to the FENE Model of Polymeric Fluids, SIAM Multiscale Modeling and Simulations, Vol.3, 2005, 895-917.
  38. Q. Du and L. Ju, Approximations of a Ginzburg-Landau model for superconducting hollow spheres based on spherical centroidal Voronoi tessellations, Mathematics of Computation, Vol.74, 2005, 1257-1280.
  39. S. Bhowmick, D. Kaushik, L. McInnes, B. Norris and P. Raghavan, Parallel Adaptive Solvers in Compressible PETSc-FUN3D Simulations, Argonne National Laboratory preprint ANL/MCS-P1279-0805, Proceedings of the 17th International Conference on Parallel Computational Fluid Dynamics, Aug 2005., 2005.
  40. S. Bhowmick, D. Kaushik, L. McInnes, B. Norris and P. Raghavan, Adaptive Solvers for Computational Fluid Dynamics Applications, Proceedings of the International Conference on Parallel Computational Fluid Dynamics, May 2005, 2005.
  41. S. Bhowmick, D. Kaushik, L. McInnes, B. Norris and P. Raghavan, Adaptive Solvers for Computational Fluid Dynamics Applications, Proceedings of the International Conference on Parallel Computational Fluid Dynamics, May 2005, to be presented by L. C. McInnes, 2005.
  42. W. Zhu, Q. Du, M. Emelianenko, P. Yu, S. Hu, J. Zhu, L.-Q. Chen and Z.-K. Liu, Recent algorithmic advances for MATCASE simulations, TMS Annual Meeting, Charlotte, NC, March, 2004
  43. K. Teranishi, P. Raghavan and Z. K. Liu, Towards A Grid Enabled System for Multicomponent Materials Design, Proceedings of CCGrid04: IEEE International Symposium on Cluster Computing and the Grid, Chicago, Illinois, April 2004, 2004.
  44. K. Teranishi and P. Raghavan, Hybrid Incomplete Cholesky-Conjugate Gradient Solvers through Flexible Preconditioning, post-conference proceedings of PARA04, Workshop on State-of-the-art in Scientific Computing, June 20-23, 2004, Lyngby, Denmark, 2004.
  45. K. Teranishi and P. Raghavan, Hybrid Incomplete Cholesky-Conjugate Gradient Solvers through Flexible Preconditioning, PARA04: Workshop on State-of-the-art in Scientific Computing, June 20-23, 2004, Lyngby, Denmark, 2004.
  46. K. Teranishi and P. Raghavan, A Hybrid Parallel Preconditioner Using Incomplete Cholesky Factorization and Sparse Approximate Inversion, Sixteenth International Conference on Domain Decomposition Methods (DD16), 2004
  47. K. Teranishi, P. Raghavan and B. F. Smith, An Empirical Study of Parallel Preconditioning Schemes for Sparse Linear System Solution, The Eleventh SIAM Conference on Parallel Processing, San Francisco, CA, February 25 - 27, 2004, 2004.
  48. K. Teranishi, P. Raghavan and Z. K. Liu, Automating Multicomponent Materials Design, Symposium on Computational Thermodynamics and Phase Transformations, Annual TMS Meeting, Charlotte, NC, March, 2004
  49. K. Teranishi, P. Raghavan and Z. K. Liu, Towards A Grid Enabled System for Multicomponent Materials Design, CCGrid04: IEEE International Symposium on Cluster Computing and the Grid, Chicago, Illinois, April 2004, 2004.
  50. P. Raghavan and K. Teranishi, On the Performance of Parallel Preconditioners Based on Factors and Inverses, PARA'04, Workshop On State-Of-The-Art In Scientific Computing, Lyngby, Denmark, June 20 - 23, 2004., 2004
  51. P. Raghavan, S. Bhowmick, L. C. McInnes and B. Norris, SuperSolvers: Multimethod Adaptive and Composite Solvers, PARA'04, Workshop On State-Of-The-Art In Scientific Computing, Lyngby, Denmark, June 20 - 23, 2004, 2004
  52. P. Raghavan, K. Teranishi and Z.-K. Liu, Automating Multicomponent Materials Design, TMS Annual Meeting, Charlotte, NC, March, 2004
  53. K. Malkowski and P. Raghavan, Data Mapping Techniques for Parallel Sparse Factorization, The Eleventh SIAM Conference on Parallel Processing, San Francisco, CA, February 25 - 27, 2004, 2004
  54. Z.-K. Liu, L.-Q. Chen, P. Raghavan, Q. Du, J. O. Sofo, S. Langer and C. Wolverton, An Integrated Framework for Multi-Scale Materials Simulation and Design, Symposium on Integration of Materials Microstructure in Design Optimization in The 2004 ASME International Design Engineering Technical Conferences & Computers and Information in Engineering Conference, Salt Lake City, Utah, September 28 - October 2, (Invited), 2004
  55. Z. K. Liu, L. Q. Chen, Q. Du, P. Raghavan, J. Sofo, S. A. Langer and C. C. Wolverton, ITR: Computational Tools for Multicomponent Materials Design, TMS Annual Meeting, Charlotte, NC, March, 2004
  56. Z.-K. Liu, L.-Q. Chen, P. Raghavan, Q. Du, J. O. Sofo, S. A. Langer and C. Wolverton, An integrated framework for multi-scale materials simulation and design, J. Comput-Aided Mater. Des., Vol.11, 2004, 183–199.
  57. Z. K. Liu, L. Q. Chen, Q. Du, P. Raghavan, J. Sofo, S. A. Langer and C. C. Wolverton, ITR: Computational Tools for Multicomponent Materials Design, TMS Annual Meeting, Charlotte, NC, March, 2004
  58. M. Emelianenko, Q. Du and Z.-K. Liu, A new algorithm for the automation of phase diagram calculation, NSF ITR Workshop, UIUC, June, 2004
  59. Q. Du, C. Liu and X. Wang, Retrieving topological information for phase field models, SIAM J. Applied Mathematics, 2004.
  60. Q. Du, C. Liu and X. Q. Wang, A phase field approach in the numerical study of the elastic bending energy for vesicle membranes, J. Comput. Phys., Vol.198, 2004, 450-468.
  61. Q. Du and W.Zhu, Stability analysis and applications of the exponential time differencing schemes, J. Computational Math., Vol.22, 2004, 200-209.
  62. Q. Du and D. Wang, Constrained boundary recovery for three dimensional Delaunay triangulation, Int. J. Numer. Meth. Eng., Vol.61, 2004, 1471-1500.
  63. Q. Du and L. Ju, Numerical simulations of the quantized vortices on a thin superconducting hollow sphere, J. Comput. Phys., Vol.201, 2004, 511-530.
  64. S. Bhowmick, L. McInnes, B. Norris and P. Raghavan, Robust Algorithms and Software for Parallel PDE-Based Simulations, Proceedings of HPC 2004, The Twelfth Special Symposium on High Performance Computing at the 2004 Advanced Simulation Technologies Conference, Arlington, VA, pp. 37-42, April 2004., 2004.
  65. B. Bhowmick, P. Raghavan, L. McInnes and B. Norris, Faster PDE-based simulations using robust composite linear solvers, Futur. Gener. Comp. Syst., Vol.20, 2004, 373-387.
  66. S. Bhowmick, L. C. McInnes, B. Norris and P. Raghavan, Combinatorial Schemes for Developing Composite and Adaptive Solvers, The Eleventh SIAM Conference on Parallel Processing, San Francisco, CA, February 25 - 27, 2004, 2004
  67. S. Bhowmick, L. McInnes, B. Norris and P. Raghavan, Robust Algorithms and Software for Parallel PDE-Based Simulations, The Twelfth Special Symposium on High Performance Computing at the 2004 Advanced Simulation Technologies Conference, Arlington, VA, , April 2004, 2004.
  68. K. Teranishi, P. Raghavan and C. Yang, Time-Memory Trade-offs Using Sparse Matrix Methods For Large-Scale Eigenvalue Problems, Proceedings of the 2003 International Conference on Computational Science and its Applications, Lecture notes in Computer Science 2677, Editors V. Kumar, M. L. Gavrilova C. J. K. Tan, and P. L'Ecuyer, pp. 840-847, May 2003, 2003.
  69. K. Teranishi, P. Raghavan and C. Yang, Time-Memory Trade-offs Using Sparse Matrix Methods For Large-Scale Eigenvalue Problems, The 2003 International Conference on Computational Science and its Applications, May 2003, 2003.
  70. D. Shin, W. Stevenson, P. Raghavan and Z.-K. Liu, Automation of Thermodynamic Database Development, CALPHAD XXXII, La Malbaie, Québec, Canada, May 25-30, 2003
  71. P. Raghavan, S. Bhowmick, L. McInnes and B. Norris, Composite and Adaptive Solvers, Challenges in High Performance Simulations for Science and Engineering,Dagstuhl Seminar 03111, Schloss Dagstuhl,International Conference and Research Center For Computer ScienceUniversitdt des Saarlandes, Germany, March 9 - 14, 2003, 2003.
  72. P. Raghavan, I. Lee and E. Ng, Ordering Schemes for Preconditioning with Sparse Incomplete Factors, 2003 International Conference On Preconditioning Techniques For Large Sparse Matrix Problems In Scientific And Industrial Applications, Napa, October 27 - 29, 2003, 2003.
  73. P. Raghavan, S. Bhowmick, L. C. McInnes and B. Norris, Multi-Method Solvers For Improving the Performance of PDE-Based Simulation, Eighth SIAM Conference on Applied Linear Algebra,Williamsburg, VA, July 15 - 19, 2003, 2003.
  74. B. Norris, L. McInnes, S. Bhowmick and P. Raghavan, Adaptive Sparse Linear Solvers for Implicit CFD Using Newton-Krylov Algorithms, Proceedings of the Second MIT Conference on Computational Fluid and Solid Mechanics, Editor K. J. Bathe, Volume 2, pp. 1024-1028, June 2003, 2003.
  75. B. Norris, L. McInnes, S. Bhowmick and P. Raghavan, Adaptive Sparse Linear Solvers for Implicit CFD Using Newton-Krylov Algorithms, Second MIT Conference on Computational Fluid and Solid Mechanics, June 2003, 2003.
  76. I. Lee, P. Raghavan, S. Schofield and P. Fischer, Dimension Reduction in Spectral Element Methods, Computational Fluid and Solid Mechanics 2003, Proceedings of the Second MIT Conference on Computational Fluid and Solid Mechanics, Editor K. J. Bathe, Volume 2, pp. 2039-2042, June 2003, 2003.
  77. I. Lee, P. Raghavan, S. Schofield and P. Fischer, Dimension Reduction in Spectral Element Methods, Computational Fluid and Solid Mechanics 2003, Second MIT Conference on Computational Fluid and Solid Mechanics, Editor K. J. Bathe, June 2003, 2003.
  78. P. Hovland, K. Keahey, L. C. McInnes, B. Norris, L. F. Diachin and P. Raghavan, A Quality of Service Approach for High-Performance Numerical Components, Proceedings of the Workshop on Quality-of-Service in Component-Based Software Engineering, Software Technologies Conference, Toulouse, France, Editor J. M. Bruel, pp. 89-98, June 2003, 2003.
  79. P. Hovland, K. Keahey, L. C. McInnes, B. Norris, L. F. Diachin and P. Raghavan, A Quality of Service Approach for High-Performance Numerical Components, Workshop on Quality-of-Service in Component-Based Software Engineering, Software Technologies Conference, Toulouse, France, June 2003, 2003.
  80. S. Bhowmick, L. McInnes, B. Norris and P. Raghavan, The Role of Multi-Method Linear Solvers in PDE-Based Simulations, Proceedings of the 2003 International Conference on Computational Science and its Applications, Lecture notes in Computer Science 2677, Editors V. Kumar, M. L. Gavrilova C. J. K. Tan, and P. L'Ecuyer, pp. 828-839, May 2003, 2003.
  81. S. Bhowmick, L. McInnes, B. Norris and P. Raghavan, The Role of Multi-Method Linear Solvers in PDE-Based Simulations, The 2003 International Conference on Computational Science and its Applications, May 2003, 2003.
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Collaborators

Last Updated 11 November 2006