Multiscale modeling of precipitate microstructure evolution.
We demonstrate how three "state-of-the-art" techniques may be combined to build a bridge between atomistics and microstructure: (1) first-principles calculations, (2) a mixed-space cluster expansion approach, and (3) the diffuse-interface phase-field model. The first two methods are used to construct the driving forces for a phase-field microstructural model of theta'- Al2Cu precipitates in Al: bulk, interfacial, and elastic energies. This multiscale approach allows one to isolate the physical effects responsible for precipitate microstructure evolution.
Vaithyanathan
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Department of Materials Science, Pennsylvania State University, University Park, Pennsylvania 16802, USA.
Wolverton
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Chen
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