Effect of nonhydrostatic stresses on solid-fluid equilibrium. II. Interface thermodynamics
Effect of nonhydrostatic stresses on solid-fluid equilibrium. II. Interface thermodynamics
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DOI：
10.1103/physrevb.82.174114
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发表时间：
2010-11
影响因子：
3.7
通讯作者：
T. Frolov;Y. Mishin
中科院分区：
文献类型：
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作者：
T. Frolov;Y. Mishin
我们研究了单组分固-液界面在非流体静力机械应力作用下的热力学。分析表明，当固体处于非静力状态时，界面应力不是唯一的。我们证明了几种类型的界面应力的存在，将它们表示为界面超额量，并建立了它们之间的关系。采用分子动力学模拟方法，计算了铜中110“固液界面的几种不同界面应力。模拟结果表明，固体的双向拉伸和压缩对界面应力的大小、符号和各向异性有很大的影响。界面自由能是通过沿双向拉伸和压缩路径的热力学积分计算的。非静力应力对界面自由能的影响比对界面应力的影响要小得多。
We investigate thermodynamics of single-component solid-fluid interfaces when the solid phase is subject to nonhydrostatic mechanical stresses. The analysis reveals that when the solid is nonhydrostatic, the interface stress is not unique. We show the existence of several types of interface stresses, formulate them as interface excess quantities, and establish relationships between them. Using molecular dynamics simulations with an empirical potential, we compute several different interface stresses for a ! 110" solid-liquid interface in copper. The simulations show that biaxial tension and compression of the solid produce a strong effect on the magnitude, sign, and anisotropy of the interface stresses. The free energy of the interface was computed by thermodynamic integration along biaxial tension and compression paths. The effect of nonhydrostatic stresses on the interface free energy is much weaker than the effect on interface stresses.