First-principles calculation of L10-disorder phase boundary in Fe-Pd system

Tetsuo Mohri, Ying Chen

研究成果: Article査読

28 被引用数 (Scopus)

抄録

L10-disorder phase boundaries for Fe-Pd system are calculated by combining first-principles FLAPW electronic structure calculation with Cluster Variation Method. The total energy calculation at the ground state well predicted the global tendencies of the phase diagram. The calculated transition temperature of L10-disorder based on the free energy formulated by Cluster Variation Method is in good agreement with experimental one. The incorporation of thermal vibration effects further improves the agreement. The shift of the congruent composition from the stoichiometry is, however, not realized by the present calculation.

本文言語English
ページ(範囲)1478-1484
ページ数7
ジャーナルMaterials Transactions
45
5
DOI
出版ステータスPublished - 2004 5月

ASJC Scopus subject areas

  • 材料科学(全般)
  • 凝縮系物理学
  • 材料力学
  • 機械工学

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