论文标题
合金对金密度功能理论的金色堆叠断层能量的影响
The influence of alloying on the stacking fault energy of gold from density functional theory calculations
论文作者
论文摘要
纯金（AU）及其具有过渡金属的二元合金的广义堆叠断层（SFE）能量曲线取决于密度功能理论（DFT）。合金元素Ag，Al，Cu，Ni，Ti，Zr，Zn，in，Ga，Sn，Mn，Mn，CD，SN，TA和CR以高达4％的浓度代替AU。给出了各种提出的计算SFE的方法的比较。所有合金元素的固有SFE从其对纯AU的值降低，但是SFE能量（稳定和不稳定）随着合金元件与堆叠断层区域的距离以及合金浓度而变化很大。确定了SFE对与合金元件相关的体积变化的组成依赖性。这项工作表明，SFE受到合金元素引起的不合适菌株的强烈影响。此外，计算出的广义SFE曲线提供了对了解AU和AU合金的变形行为的有价值的信息。
The generalized stacking fault (SFE) energy curves of pure gold (Au) and its binary alloys with transition metals are determined from density functional theory (DFT). Alloy elements Ag, Al, Cu, Ni, Ti, Zr, Zn, In, Ga, Sn, Mn, Cd, Sn, Ta and Cr are substituted into Au at concentrations up to 4%. A comparison of various proposed methodologies to calculate SFEs is given. The intrinsic SFE decreases for all alloying elements from its value for pure Au, but SFE energies (both stable and unstable) vary strongly with the distance of the alloying element from the stacking fault region, and with alloy concentration. The compositional dependence of the SFE on the volume change associated with alloying element is determined. This work demonstrates that the SFE is strongly influenced by misfit strain caused by the alloying elements. Moreover, the computed generalized SFE curves provide information valuable to developing an understanding of the deformation behavior of Au and Au-alloys.
