Stacking fault energy and electronic structure of molybdenum under solid solution softening/hardening

Abstract

Ab initio calculations are used to understand the fundamental mechanism of the solid solution softening/hardening of the Mo-binary system. The results reveal that the Mo-Ti, Mo-Ta, Mo-Nb, and Mo-W interactions are primarily attractive with negative heats of formation, while the interactions of Mo-Re, and Mo-Zr would be mainly repulsive with positive heats of formation. It is also shown that the addition of Re and Zr would cause the solid solution softening of Mo by the decrease of the unstable stacking fault energy and the increase of ductility. On the contrary, the elements of W, Ta, Ti, and Nb could bring about the solid-solution hardening of Mo through the impediment of the slip of the dislocation and the decrease of ductility. Electronic structures indicate that the weaker/stronger chemical bonding due to the alloying elements should fundamentally induce the solid solution softening/hardening of Mo. The results are discussed and compared with available evidence in literatures, which could deepen the fundamental understanding of the solid solution softening/hardening of the binary metallic system.

Keywords

stacking fault energy / electronic structure / molybdenum / solid solution softening/hardening / ab initio calculation

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