An integrated framework for multiscale materials simulation and design

In this chapter, 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 gridenabled 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 chapter reports the materials simulation segment in developing materials design knowledge base, which involves four major computational steps: (1) Atomicscale 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.