Progress in multi-scale modeling

来源 :1st International Conference on Computational Design and Sim | 被引量 : 0次 | 上传用户:cxdyc666
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  Our early effort [1] in developing an integrated framework for multi-scale materials simulation and design focused on efficient information exchange between structure scales of multicomponent materials through four major computational steps: (a) Atomic-scale first-principles calculations to predict thermodynamic properties, lattice parameters, and kinetic data of unary, binary and ternary compounds and solutions phases;(b) CALPHAD data optimization approach to compute thermodynamic properties, lattice parameters, and kinetic data of multicomponent systems;(c) Multicomponent phase-field approach to predict the evolution of three dimensional microstructures;and (d) Finite element analysis to generate the mechanical response from the simulated microstructure.Individual phases were considered to be the building blocks in this multi-scale framework, which has been used successfully in design of a broad range of materials and processing.
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