层错能
堆积
叠加断层
材料科学
曲面(拓扑)
从头算
变形(气象学)
锡
电子结构
原子轨道
从头算量子化学方法
表面能
凝聚态物理
电子能带结构
结晶学
合金
位错
冶金
化学
物理
几何学
分子
量子力学
复合材料
数学
有机化学
电子
作者
Wei Li,Song Lu,Qing‐Miao Hu,Se Kyun Kwon,B. Johansson,Levente Vitos
标识
DOI:10.1088/0953-8984/26/26/265005
摘要
The generalized stacking fault energy (γ surface) provides fundamental physics for understanding the plastic deformation mechanisms. Using the ab initio exact muffin-tin orbitals method in combination with the coherent potential approximation, we calculate the γ surface for the disordered Cu–Al, Cu–Zn, Cu–Ga, Cu–Ni, Pd–Ag and Pd–Au alloys. Studying the effect of segregation of the solute to the stacking fault planes shows that only the local chemical composition affects the γ surface. The calculated alloying trends are discussed using the electronic band structure of the base and distorted alloys.
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