Energy investigations on the mechanical properties of magnesium alloyed by X = C, B, N, O and vacancy

作     者：Xiao-Zhi WU LI-Li LIU Rui WANG Li-Yong GAN Qing LIU 

作者机构：National Engineering Research Center for Magnesium Alloys Chongqing University Chongqing 400044 China College of Materials Science and Engineering Chongqing University Chongqing 400044 China College of Physics and Institute for Structure and Function Chongqing University Chongqing 401331 China Physical Sciences and Engineering Division KAUST 23955-6900 Saudi Arabia 

出 版 物：《Frontiers of Materials Science》 (材料学前沿（英文版）)

年 卷 期：2013年第7卷第4期

页      面：405-412页

核心收录：

学科分类：080602[工学-钢铁冶金] 08[工学] 0806[工学-冶金工程] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0702[理学-物理学] 

基　　金：The work was supported by the National Natural Science Foundation of China (Grant No. 11104361) and Project No. CQDXWL2012015 supported by the Fundamental Research Funds for the Central Universities 

主　　题：magnesium stacking fault energy surface energy Rice criterion 

摘      要：The generalized stacking fault （GSF） energies and surface energies of magnesium and its alloys with alloying atoms X- C, B, N, O and vacancy have been investigated using the first-principles methods. It is found that the predominant reducing effects of the alloying atoms and vacancy on the stacking fault energy are resulted from the position of them in the 1st layer near the slip plane. The stacking fault energies are nearly the same as the pure magnesium while the alloying atoms and vacancy are placed in the 2nd, 3rd, 4th, 5th and 6th layers. It has been shown that O strongly reduces the GSF energy of Mg. The alloying atoms C, B and N increase the surface energy, but O and vacancy reduce the surface energy of Mg. The ductilities of Mg and Mg alloys have been discussed based on the Rice criterion by using the ratio between surface energy and unstable stacking fault energy.