Basal-plane stacking-fault energies of Mg alloys: A first-principles study of metallic alloying effects
Basal-plane stacking-fault energies of Mg alloys: A first-principles study of metallic alloying effects
复制标题
镁合金的基面堆垛层错能：金属合金化效应的第一性原理研究
DOI：
10.1016/j.jmst.2018.02.009
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发表时间：
2018-10-01
影响因子：
10.9
通讯作者：
Zeng, Xiaoqin
中科院分区：
文献类型：
--
作者：
Dong, Qing;Luo, Zhe;Zeng, Xiaoqin
采用第一性原理方法研究了镁合金中I-1和I-2型基面层错的广义层错能，其中考虑了43种合金元素。研究发现，合金元素对GSFE贡献最大的特征是体积模量、平衡体积、结合能、原子半径和电离能。体积模量和电离能与GSFE呈正相关关系，而其他参数与GSFE呈相反关系。多元回归已被执行，以提供一个定量预测的基面GSFE在Mg-X系统。GSFE、元素的合金化效应以及建立的预测模型可为设计具有更好塑性的新型镁合金提供指导。(C)2018由Elsevier Ltd代表Journal of Materials Science & Technology编辑部出版。
Generalized stacking-fault energies (GSFEs) of basal-plane stacking faults I-1 and I-2 in Mg alloys have been studied based on first-principles calculations, where 43 alloying elements were considered. It is found that the most contributing features of alloying elements to GSFEs are bulk modulus, equilibrium volume, binding energy, atomic radius and ionization energy. Both bulk modulus and ionization energy exhibit positive relationships with GSFEs, and the others show opposite relationships. Multiple regressions have been performed to offer a quantitative prediction for basal-plane GSFEs in Mg-X systems. GSFEs, alloying effects of elements and the prediction model established within this work may provide guidelines for new Mg alloys design with better ductility. (C) 2018 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.