Multiscale modeling of precipitate microstructure evolution.
Multiscale modeling of precipitate microstructure evolution.
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DOI：
10.1103/physrevlett.88.125503
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发表时间：
2002-03
影响因子：
8.6
通讯作者：
V. Vaithyanathan;Christopher M Wolverton;Long-Qing Chen
中科院分区：
文献类型：
--
作者：
V. Vaithyanathan;Christopher M Wolverton;Long-Qing Chen
我们展示了如何结合三种“最先进”的技术来建立原子学和微观结构之间的桥梁：（1）第一性原理计算，（2）混合空间团簇扩展方法，（3）扩散界面相场模型。前两种方法被用来构建一个相场微观结构模型的θ '-Al 2Cu沉淀在Al：体，界面和弹性能量的驱动力。这种多尺度的方法允许一个隔离的物理效应负责沉淀物微观结构的演变。
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.