An integrated framework for multi-scale materials simulation and design

Zi-kui Liu, Long-qing Chen, P. Raghavan, Q. Du, Jorge Osvaldo Sofo, S. A. Langer, C. Wolverton

Research output: Contribution to journalArticle

33 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)183-199
Number of pages17
JournalJournal of Computer-Aided Materials Design
Volume11
Issue number2-3
DOIs
StatePublished - Jun 1 2005

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Microstructure
Lattice constants
Thermodynamic properties
Kinetics
Distributed computer systems
Software architecture
Parallel processing systems
Parallel algorithms
Computer systems
Finite element method
Mechanical properties
Computer simulation
Industry

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Computer Science Applications
  • Computational Theory and Mathematics

Cite this

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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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An integrated framework for multi-scale materials simulation and design. / Liu, Zi-kui; Chen, Long-qing; Raghavan, P.; Du, Q.; Sofo, Jorge Osvaldo; Langer, S. A.; Wolverton, C.

In: Journal of Computer-Aided Materials Design, Vol. 11, No. 2-3, 01.06.2005, p. 183-199.

Research output: Contribution to journalArticle

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