First-principles calculation of stacking-fault energies in substitutionally disordered alloys.
First-principles calculation of stacking-fault energies in substitutionally disordered alloys.
复制标题
替代无序合金中堆垛层错能的第一性原理计算。
DOI：
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发表时间：
1992
期刊：
影响因子：
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通讯作者：
G. H. Schadler
中科院分区：
文献类型：
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作者：
MacLaren Jm;A. Gonis;G. H. Schadler
基于层 Korringa-Kohn-Rostoker 方法，提出了对替代无序合金中二维缺陷的相干势近似的推广。我们用 {ital ab} {ital initio} 来说明该方法，在各种 Cu{sub 1{minus}{ital x}}Zn{sub {ital x}} 合金（{ital x}=0,0.1,0.2 和 0.3）的本征堆垛层错能量的松饼罐近似中实现自洽总能量计算。计算出的故障能量与实验确定的值之间非常吻合。
A generalization of the coherent-potential approximation to two-dimensional defects in substitutionally disordered alloys, based on the layer Korringa-Kohn-Rostoker method, is presented. We illustrate the method with {ital ab} {ital initio}, self-consistent total-energy calculations implemented within the muffin-tin approximation of intrinsic stacking-fault energies in various Cu{sub 1{minus}{ital x}}Zn{sub {ital x}} alloys ({ital x}=0,0.1,0.2, and 0.3). Excellent agreement is found between calculated fault energies and experimentally determined values.