Composition dependence of solid-liquid interfacial energy of Fe-Cr binary alloy from molecular dynamics simulations
Composition dependence of solid-liquid interfacial energy of Fe-Cr binary alloy from molecular dynamics simulations
复制标题
DOI：
10.1016/j.commatsci.2019.05.023
复制
发表时间：
2019-09
影响因子：
3.3
通讯作者：
K. Ueno;Y. Shibuta
中科院分区：
文献类型：
--
作者：
K. Ueno;Y. Shibuta
采用分子动力学模拟方法结合毛细波动法研究了Fe-Cr二元合金固液界面能与组分的依赖关系。Fe-Cr合金的固液界面能不是随着Cr含量的增加而单调增加，而是在Fe-19.1at%Cr左右达到最小值。在各向异性效应方面，（1 0 0）取向固液界面的界面能均大于（1 1 0）和（1 1 1）取向的界面能。此外，本文还讨论了溶质分配对固液界面能的影响，并以不同假想组分的固液双相体系为例进行了概念计算。当配分系数小时，界面波动在固液界面处变得平滑，从而产生较大的固液界面能。
Composition dependence of the solid-liquid interfacial energy for Fe-Cr binary alloy is closely investigated by the molecular dynamics simulation in conjunction with the capillary fluctuation method. The solid-liquid interfacial energy of Fe-Cr alloy doesn’t increase monotonically with increasing Cr composition but takes the minimum at approximately Fe-19.1at%Cr. Regarding the anisotropy effect, the interfacial energy of solid-liquid interface with (1 0 0) orientation is larger than those of (1 1 0) and (1 1 1) orientations at all compositions. Moreover, the effect of solute partition on the solid-liquid interfacial energy is discussed on the basis of a conceptual calculation using the solid-liquid biphasic system with various hypothetical compositions. The fluctuation of the interface becomes smooth at the solid-liquid interface with the small partition coefficient, which results in a large solid-liquid interfacial energy.