Quantitative phase-field crystal modeling of solid-liquid interfaces for FCC metals
Quantitative phase-field crystal modeling of solid-liquid interfaces for FCC metals
复制标题
FCC 金属固液界面的定量相场晶体建模
DOI：
10.1016/j.commatsci.2016.11.005
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发表时间：
2017
影响因子：
3.3
通讯作者：
Asle Zaeem, Mohsen
中科院分区：
文献类型：
--
作者：
Asadi, Ebrahim;Asle Zaeem, Mohsen
这项工作涉及面心立方（FCC）金属在熔点时的修正双模相场晶体模型（M2 PFC; Asadi和Asle Zaeem，2015）的量化和应用。阐述了M2 PFC模型与经典密度泛函理论的联系。无量纲形式的M2 PFC模型包含三个参数（两个独立参数和一个相关参数），这些参数是使用基于分子动力学和实验数据的迭代程序确定的。量化过程和计算机模拟进行镍和铝作为两个案例研究。定量的M2 PFC模型被用于一系列的数值模拟，以确定FCC-液体共存的两相和在熔点的Ni和Al的本体属性。计算和预测的属性是在熔化，弹性常数，固-液界面自由能，和表面各向异性，这也是比较与现有的实验或计算在文献中的同行。
This work deals with the quantification and application of the modified two-mode phase-field crystal model (M2PFC; Asadi and Asle Zaeem, 2015) for face-centered cubic (FCC) metals at their melting point. The connection of M2PFC model to the classical density functional theory is explained in this article. M2PFC model in its dimensionless form contains three parameters (two independent and one dependent) which are determined using an iterative procedure based on the molecular dynamics and experimental data. The quantification process and computer simulations are performed for Ni and Al as two case studies. The quantitative M2PFC models are used in series of numerical simulations to determine the two-phase FCC-liquid coexisting and the bulk properties at the melting points of Ni and Al. The calculated and predicted properties are the expansion in melting, elastic constants, solid-liquid interface free energy, and surface anisotropy, which are also compared with their available experimental or computational counterparts in the literature.