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 potent...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.展开更多
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
文摘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.
