Mechanical and chemical effects of solute elements on generalized stacking fault energy of Mg
Mechanical and chemical effects of solute elements on generalized stacking fault energy of Mg
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DOI：
10.1557/jmr.2014.270
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发表时间：
2014-11
影响因子：
2.7
通讯作者：
M. Yuasa;Y. Chino;M. Mabuchi
中科院分区：
文献类型：
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作者：
M. Yuasa;Y. Chino;M. Mabuchi
对纯 Mg、Mg-Li、Mg-Ca、Mg-Al、Mg-Sn、Mg-Ag 和 Mg-Zn 模型进行第一性原理剪切试验，以研究溶质元素对 Mg 广义堆垛层错能 (GSFE) 的机械和化学影响。机械效应增加了不稳定堆垛层错能（USFE），与测试的溶质元素种类无关。机械效应的强度是通过溶质原子和周围镁原子之间的平均距离来解释的，而不是通过溶质原子和镁原子之间的原子半径差来解释的。相比之下，USFE 的化学效应很复杂，并且 Ag 和 Zn 的化学效应低于其电负性的预期。此外，虽然Li的电负性与Ca的电负性几乎相同，但化学效应增加了Li添加的USFE，但降低了Ca添加的USFE。
First-principles shear tests were performed on pure Mg, Mg–Li, Mg–Ca, Mg–Al, Mg–Sn, Mg–Ag, and Mg–Zn models to investigate the mechanical and chemical effects of the solute elements on the generalized stacking fault energy (GSFE) of Mg. The mechanical effect increased the unstable stacking fault energy (USFE), independent of the kind of solute element tested. The intensity of the mechanical effect was explained by the average distance between a solute atom and the surrounding Mg atoms, not by a difference in atomic radius between a solute atom and a Mg atom. In contrast, the chemical effect on the USFE was complicated, and the chemical effects of Ag and Zn were lower than expected from their electronegativity. Also, the chemical effect increased the USFE for the Li addition, but it decreased the USFE for the Ca addition although the electronegativity of Li is almost the same as that of Ca.