Multiscale modeling of precipitate microstructure evolution

被引：148

作者：

Vaithyanathan, V ^{[1
]}

Wolverton, C

Chen, LQ

机构：

[1] Penn State Univ, Dept Mat Sci, University Pk, PA 16802 USA

[2] Ford Motor Co, Res Lab, Dearborn, MI 48121 USA

来源：

PHYSICAL REVIEW LETTERS | 2002年 / 88卷 / 12期

关键词：

D O I：

10.1103/PhysRevLett.88.125503

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

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