Linking phase-field and atomistic simulations to model dendritic solidification in highly undercooled melts
Linking phase-field and atomistic simulations to model dendritic solidification in highly undercooled melts
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DOI：
10.1023/a:1015815928191
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发表时间：
2002-07-01
期刊：
影响因子：
--
通讯作者：
Plapp, M
中科院分区：
文献类型：
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作者：
Bragard, J;Karma, A;Plapp, M
尽管我们对枝晶凝固的理论认识相对发达，但我们目前对这一过程进行定量建模的能力仍然非常有限。这是由于这样一个事实，即枝晶的形态发展敏感地取决于毛细管的各向异性程度和/或固液界面的动力学性质，这对于冶金学兴趣的材料来说是不精确的。本文采用计算效率高的相场模型，结合分子动力学模拟预测的各向异性特性，模拟了高度过冷镍熔体的结晶过程。结果与实验数据和线性化可解性理论的预测进行了比较，其中包括界面上的毛细效应和动力学效应。
Even though our theoretical understanding of dendritic solidification is relatively well developed, our current ability to model this process quantitatively remains extremely limited. This is due to the fact that the morphological development of dendrites depends sensitively on the degree of anisotropy of capillary and/or kinetic properties of the solid-liquid interface, which is not precisely known for materials of metallurgical interest. Here we simulate the crystallization of highly undercooled nickel melts using a computationally efficient phase-field model together with anisotropic properties recently predicted by molecular dynamics simulations. The results are compared to experimental data and to the predictions of a linearized solvability theory that includes both capillary and kinetic effects at the interface.