中文摘要：

第一原则计算被执行调查几非平衡的结构的稳定性在钴(公司) 的金属间化合的阶段瞬间系统使用纺纱极化了投射扩充波浪的潜力。这被揭示公司<潜水艇class=“ a-plus-plus ”> 3 瞬间， CoMo ，和 CoMo <潜水艇class=“ a-plus-plus ”> 3 合金精力充沛地被赞成在 D0 <潜水艇class=“ a-plus-plus ”>分别地， 19 , B11 ，和 A15 组织并且公司原子的磁性的时刻将与瞬间内容的一个增加的百分比很快减少并且当瞬间的内容是时，将最可能消失不亚于 50 ?at%。通常，在现在的工作的计算结果与可得到的试验性的观察匹配很好。

英文摘要：

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.