Crystal-melt interface mobility in bcc Fe: Linking molecular dynamics to phase-field and phase-field crystal modeling
Crystal-melt interface mobility in bcc Fe: Linking molecular dynamics to phase-field and phase-field crystal modeling
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DOI：
10.1103/physrevb.97.144105
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发表时间：
2018-04-12
影响因子：
3.7
通讯作者：
Berghoff, M.
中科院分区：
文献类型：
--
作者：
Guerdane, M.;Berghoff, M.
结合分子动力学（MD）模拟和相场（PF）、相场晶体（PFC）模拟，研究了纯Fe熔体碰撞控制生长动力学。MD/PF的比较表明，一方面，PF模型可以适当地设计，以定量再现不同方面的生长动力学和平面和弯曲的固液界面的各向异性。另一方面，这种比较表明经典的MD模拟预测的形态和动态的移动弯曲接口的长度尺度约为0.15 μ m的能力。在将MD模型映射到PF模型之后，后者允许分析不同各向异性对界面形态的单独贡献。关于生长各向异性和形态的MD/PFC协议扩展了已经观察到的趋势，在这里使用的PFC模型描述的结构和弹性性能的体心立方铁。
By combining molecular dynamics (MD) simulations with phase-field (PF) and phase-field crystal (PFC) modeling we study collision-controlled growth kinetics from the melt for pure Fe. The MD/PF comparison shows, on the one hand, that the PF model can be properly designed to reproduce quantitatively different aspects of the growth kinetics and anisotropy of planar and curved solid-liquid interfaces. On the other hand, this comparison demonstrates the ability of classical MD simulations to predict morphology and dynamics of moving curved interfaces up to a length scale of about 0.15 mu m. After mapping the MD model to the PF one, the latter permits to analyze the separate contribution of different anisotropies to the interface morphology. The MD/PFC agreement regarding the growth anisotropy and morphology extends the trend already observed for the here used PFC model in describing structural and elastic properties of bcc Fe.