Combined molecular dynamics and phase field simulation investigations of crystal-melt interfacial properties and dendritic solidification of highly undercooled titanium
Combined molecular dynamics and phase field simulation investigations of crystal-melt interfacial properties and dendritic solidification of highly undercooled titanium
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DOI：
10.1016/j.commatsci.2019.03.024
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发表时间：
2019-06
影响因子：
3.3
通讯作者：
Sepideh Kavousi;Brian R. Novak;M. A. Zaeem;D. Moldovan
中科院分区：
文献类型：
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作者：
Sepideh Kavousi;Brian R. Novak;M. A. Zaeem;D. Moldovan
采用原子信息相场模拟方法研究了钛凝固过程中动力学各向异性和毛细管各向异性对晶体形态和生长速度的影响。采用分子动力学方法，利用自由凝固法和毛细管法计算了各向异性动力学系数和晶体-熔体界面自由能。凝固速度和界面温度的相场模拟结果与过冷温度低于150 K时的实验和分析数据有较好的定量一致性。由于界面动力学效应的作用随着过冷度的增加而增加，使用改进的相场模型可以将其定量预测能力扩展到更高的过冷度。此外，还研究了MD计算动力学参数和毛细各向异性参数对枝晶形状、尖端和凝固速度的影响。
The effects of kinetic and capillary anisotropies on crystal morphology and growth rate during solidification of titanium are studied using atomistically-informed phase field simulations. Molecular dynamics (MD) is employed to calculate the anisotropic kinetic coefficient and crystal-melt interface free energy using the free solidification and capillary methods. The phase field simulation results for solidification velocity and interface temperature are in quantitative good agreement with experimental and analytical data for undercoolings below 150 K. As the role of interface kinetic effects increases with undercooling the use of a modified phase field model allowed the extension of its quantitative prediction capability to higher undercoolings. In addition, the effect of MD calculated kinetic and capillary anisotropy parameters on dendrite shape and tip and solidification velocity was investigated.