First Principles Study of Structural Stability and Magnetic Property of Non-equilibrium Co–Mo Alloys

作     者：Shunning Li Baixin Liu Jianbo Liu 

作者机构：Key Laboratory of Advanced Materials (MOE) School of Materials Science and Engineering Tsinghua University 

出 版 物：《Acta Metallurgica Sinica(English Letters)》 (金属学报（英文版）)

年 卷 期：2014年第27卷第6期

页      面：1057-1062页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：financially supported by the National Natural Science Foundation of China (Nos. 50971072 and 51131003) the National Basic Research Program of China (Nos. 2011CB606301 and 2012CB825700) the administration of Key Laboratory of Advanced Materials in Tsinghua University 

主　　题：First principles calculation Transition metals Cobalt Magnetic property Electronic structure 

摘      要：First principles calculations are carried out to investigate the structural stability of several non-equilibrium intermetallic phases in the cobalt（Co）–Mo system using spin polarized projected augmented-wave potentials. It is revealed that the Co3Mo, CoMo, and CoMo3 alloys are energetically favored to be in D019, B11, and A15 structures, respectively,and that the magnetic moments of Co atoms would decrease rapidly with an increasing percentage of Mo content and would most probably disappear when the content of Mo is no less than 50 at%. Generally, the calculated results in the present work match well with the available experimental observations.