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An integrated framework for multi-scale materials simulation and design

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Journal of Computer-Aided Materials Design

Abstract

In this paper, we describe initial results of an ongoing research activity involving materials scientists, computer scientists, mathematicians, and physicists from academia, industry and a national laboratory. The present work aims to develop a set of integrated computational tools to predict the relationships among chemistry, microstructure and mechanical properties of multicomponent materials systems. It contains a prototype grid-enabled package for multicomponent materials design with efficient information exchange between structure scales and effective algorithms and parallel computing schemes within individual simulation/modeling stages. As part of our multicomponent materials design framework, this paper reports the materials simulation segment in developing materials design knowledgebase, which involves four major computational steps: (1) Atomic-scale first-principles calculations to predict thermodynamic properties, lattice parameters, and kinetic data of unary, binary and ternary compounds and solutions phases; (2) CALPHAD data optimization approach to compute thermodynamic properties, lattice parameters, and kinetic data of multicomponent systems; (3) Multicomponent phase-field approach to predict the evolution of microstructures in one to three dimensions (1–3D); and (4) Finite element analysis to generate the mechanical response from the simulated microstructure. These four stages are to be integrated with advanced discretization and parallel algorithms and a software architecture for distributed computing systems.

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Authors and Affiliations

  1. Department of Materials Science and Engineering, The Pennsylvania State University, Park, PA, 16803, USA

    Z.-K. Liu & L.-Q. Chen

  2. Department of Computer Science, The Pennsylvania State University, Park, PA, 16803, USA

    P. Raghavan

  3. Department of Mathematics, The Pennsylvania State University, Park, PA, 16803, USA

    Q. Du

  4. Department of Physics, The Pennsylvania State University, Park, PA, 16803, USA

    J. O. Sofo

  5. Information Technology Laboratory, National Institute of Standards and Technology, Gaithersburg, MD, 20899-8910, USA

    S. A. Langer

  6. Ford Research and Advanced Engineering, MD3083/SRL, Dearborn, MI, 48121-2053, USA

    C. Wolverton

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  1. Z.-K. Liu
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  2. L.-Q. Chen
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  3. P. Raghavan
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  4. Q. Du
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  5. J. O. Sofo
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  6. S. A. Langer
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  7. C. Wolverton
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Correspondence to Z.-K. Liu.

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Liu, ZK., Chen, LQ., Raghavan, P. et al. An integrated framework for multi-scale materials simulation and design. J Computer-Aided Mater Des 11, 183–199 (2004). https://doi.org/10.1007/s10820-005-3173-2

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  • DOI: https://doi.org/10.1007/s10820-005-3173-2

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