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- Title
First-principles investigation of activity and solubility of Si in Mo solid solution.
- Authors
Sun, S. P.; Zhu, J. L.; Gu, S.; Wang, H. J.; Jiang, Y.; Yi, D. Q.
- 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 γ Si is approximately 10 − 1 6 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 ∼ 5.5 at.%, which agrees well with the other experiment and assessed results.
- Subjects
MOLYBDENUM; SOLID solutions; INTERMETALLIC compounds; APPROXIMATION theory; THERMODYNAMICS; BULK modulus
- Publication
International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2018, Vol 32, Issue 27, pN.PAG
- ISSN
0217-9792
- Publication type
Article
- DOI
10.1142/S0217979218503058