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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...
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