An integrated framework for multi-scale materials simulation and design

Z. K. Liu, L. Q. Chen, P. Raghavan, Q. Du, J. O. Sofo, S. A. Langer, C. Wolverton

Research output: Contribution to journalArticlepeer-review

43 Scopus citations


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
Issue number2-3
StatePublished - Jun 2005

All Science Journal Classification (ASJC) codes

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


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