First-principles investigation of activity and solubility of Si in Mo solid solution

Abstract

The activity and solubility of Si in Mo solid solution were studied by the first-principles calculations and quasi-harmonic approximation. The lattice constants, bulk modulus, and formation enthalpies of Mo-Si intermetallics were investigated, and the thermodynamic properties of Mo were also calculated. The Si activity coefficient [Formula: see text] is approximately 10[Formula: see text] at 100 K, while it increases by about 15 orders of magnitude over the investigated temperature range (100–2000 K). It is clear that Si activity coefficient in Mo solid solution increased rapidly with the increasing temperature, which should be ascribed to the Si–Mo interaction being evidently stronger than Mo–Mo interaction. According to the calculated thermodynamic properties, the solubility curve of Si in Mo solid solution was also predicted. The solubility limit of Si in Mo solid solution is [Formula: see text]5.5 at.%, which agrees well with the other experiment and assessed results.