First-principles study on phase stability of MoSi 2-NbSi 2 pseudobinary alloys

Koretaka Yuge, Yuichiro Koizumi, Koji Hagihara, Takayoshi Nakano, Kyosuke Kishida, Haruyuki Inui

研究成果: Article査読

6 被引用数 (Scopus)


The phase stability of MoSi 2-NbSi 2 pseudobinary alloys was examined by Monte Carlo simulation and the cluster expansion technique based on first-principles calculations. We found that formation energies of all possible atomic arrangements exhibited a positive sign, indicating that no stable intermediate phase exists between MoSi 2 with C11 b and NbSi 2 with C40 structures. The C40 phase has significantly greater solubility as well as higher temperature dependence of solubility than C11 b, which agrees with previous experimental reports. Lattice vibration is found to significantly affect the solubility of both C11 b and C40 phases, where its impact naturally increases at higher temperatures. From the analysis of Warren-Cowley short-range-order parameters, the C11 b single phase can be interpreted as a nearly disordered state, while the C40 phase exhibits explicit deviation from the disordered state: C40 prefers Mo-Mo and Nb-Nb like-atom pairs for first-nearest-neighbor coordination, especially around equiatomic composition.

ジャーナルPhysical Review B - Condensed Matter and Materials Physics
出版ステータスPublished - 2012 4月 16

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学


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