Tight-binding study of stacking fault energies and the Rice criterion of ductility in the fcc metals
Tight-binding study of stacking fault energies and the Rice criterion of ductility in the fcc metals
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DOI：
10.1103/physrevb.61.4894
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发表时间：
2000-02-15
影响因子：
3.7
通讯作者：
Herbranson, M
中科院分区：
文献类型：
--
作者：
Mehl, MJ;Papaconstantopoulos, DA;Herbranson, M
我们用海军研究实验室（NRL）的紧束缚（TB）方法计算了非金属Al，Cu，Rh，Pd，Ag，Ir，Pt，Au和Pb的广义层错能和Rice延性判据。该方法适用于所有类型的金属，即，简单金属、贵金属和过渡金属。我们比较了我们的结果与全势线性松饼亭轨道和嵌入原子方法（EAM）的计算，以及实验，发现很好的协议。这是令人印象深刻的，因为NRL-TB方法只适用于立方系统的第一原理全势线性化增广平面波状态方程和能带结构。只有通过拟合层错能，才能达到与EAM电位相当的精度。
We have used the Naval Research Laboratory (NRL) tight-binding (TB) method to calculate the generalized stacking fault energy and the Rice ductility criterion in the fee metals Al, Cu, Rh, Pd, Ag, Ir, Pt, Au, and Pb. The method works well for all classes of metals, i.e., simple metals, noble metals, and transition metals. We compared our results with full potential linear-muffin-tin orbital and embedded atom method (EAM) calculations, as well as experiment, and found good agreement. This is impressive, since the NRL-TB approach only fits to first-principles full-potential linearized augmented plane-wave equations of state and band structures for cubic systems. Comparable accuracy with EAM potentials can be achieved only by fitting to the stacking fault energy.