Structural and elastic properties of transition-metal superlattices.
Structural and elastic properties of transition-metal superlattices.
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过渡金属超晶格的结构和弹性特性。
DOI：
10.1103/physrevb.45.13624
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发表时间：
1992
期刊：
影响因子：
--
通讯作者：
Mintmire
中科院分区：
文献类型：
--
作者：
Jones;Slotwinski;Mintmire
我们已经计算了过渡金属超晶格（Cu-Ni，Cu-Pd和Cu-Au）的平衡几何形状和弹性性质在一个范围内的组成调制波长为两个板层状系统（交替等宽板的成分）和系统与正弦调制的组成。能量和平衡几何结构是用嵌入原子方法得到的，弹性常数是通过对动力学矩阵进行适当的求和和计算单胞特定变形的能量来确定的。没有增强的弹性常数或模量被发现的任何系统考虑，与最近的实验结果一致
We have calculated the equilibrium geometries and elastic properties of transition-metal superlattices (Cu-Ni, Cu-Pd, and Cu-Au) over a range of composition modulation wavelengths for both slab-layered systems (with alternating equal-width slabs of the constituents) and for system with a sinusoidally modulated composition. The energies and equilibrium geometries were obtained with the embedded-atom method and the elastic constants were determined both by considering appropriate sums over the dynamical matrix and by calculating the energy of specific deformations of the unit cell. No enhancements of the elastic constants or moduli were found for any of the systems considered, in agreement with recent experimental results