Topology of electronic charge density and energetics of planar faults in fcc metals
Topology of electronic charge density and energetics of planar faults in fcc metals
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DOI：
10.1103/physrevlett.88.125501
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发表时间：
2002-03-25
影响因子：
8.6
通讯作者：
Eberhart, ME
中科院分区：
文献类型：
--
作者：
Kioussis, N;Herbranson, M;Eberhart, ME
利用从头计算方法，我们研究了三种具有不同形变性质的面心立方金属铝、银和铱的能量学和电荷密度随剪切的演化。由电荷密度ρ（0）及其三个主曲率ρ（parallel to parallel to）、ρ（hh）和ρ（vv）的值分别确定由比电荷密度临界点（cps）的特征变化描述的电荷再分布。cps性质的变化与能量学有关。对于所有三种金属，ρ（hh）附近的不稳定的堆叠配置消失。通过rho（hh）/rho（vv）测量的电荷再分布的对称性或不对称性可能是确定堆垛层错能量的重要因素。
Using ab initio calculations we have studied the energetics and the evolution of the electronic charge density with shear in three fcc metals exhibiting different deformation properties, aluminum, silver, and iridium. The charge redistribution described by the change in character of specific charge density critical points (cps), is ascertained from the values of the charge density, rho(0), and its three principal curvatures, rho(parallel toparallel to), rho(hh), and rho(vv), respectively. The change in character of cps correlates with the energetics. For all three metals, rho(hh) vanishes near the unstable stacking configuration. The symmetry or asymmetry of the charge redistribution, measured by rho(hh)/rho(vv) may be an important factor determining stacking fault energies.