A semi-analytical method to compute surface elastic properties
A semi-analytical method to compute surface elastic properties
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DOI：
10.1016/j.actamat.2006.08.007
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发表时间：
2007
期刊：
影响因子：
9.4
通讯作者：
R. Dingreville;J. Qu
中科院分区：
文献类型：
--
作者：
R. Dingreville;J. Qu
本文发展了一种计算晶体材料表面弹性性质的半解析方法。使用这种方法，表面弹性性能，如本征表面能量密度，本征表面应力和表面弹性刚度，给出解析的原子间势的材料。为了评估这些解析表达式，只需要知道自由表面附近原子的平衡（或松弛）位置。自由表面附近原子的弛豫位置可以通过进行自由表面的标准分子模拟来获得。与现有方法相比，本文提出的半解析方法大大减少了计算量。更重要的是，由于该方法的分析性质，它可以为我们提供更好的了解表面特性。为了说明该方法，考虑面心立方金属Cu、Ni、Ag和Pd的低折射率表面（111）、（100）和（110）。一套完整的表面弹性性能的数据，包括固有的表面能，固有的表面应力张量，和表面弹性刚度张量已经计算，并在这里报告这些材料。据信，这些材料的这样一套完整的表面性能数据是新的文献。
In this paper, a semi-analytic method is developed to compute the surface elastic properties of crystalline materials. Using this method, surface elastic properties, such as the intrinsic surface energy density, intrinsic surface stress and surface elastic stiffness, are given analytically in terms of the inter-atomic potentials of the material. To evaluate these analytical expressions, one needs to know only the equilibrium (or relaxed) positions of the atoms near the free surface. The relaxed positions of the atoms near the free surface can be obtained by conducting a standard molecular simulation of a free surface. In comparison with existing methods, the semi-analytical method developed here reduces the amount of computation significantly. More importantly, because of the analytical nature of the method, it can provide us with a much better understanding of the surface characteristics. To illustrate the methodology, low-index surfaces (111), (100) and (110) of face-centered cubic metals Cu, Ni, Ag, and Pd are considered. A full set of data on surface elastic properties including the intrinsic surface energy, the intrinsic surface stress tensor, and the surface elastic stiffness tensor have been computed and are reported here for these materials. It is believed that such a complete set of surface property data for these materials are new to the literature.