Prediction of matrix-precipitate interfacial free energies: Application to AlLi

Marcel Sluiter, Yoshiyuki Kawazoe

研究成果: Article査読

40 被引用数 (Scopus)

抄録

Interfaces determine many properties of bulk materials; for example, the interfacial free energy plays a crucial factor in the nucleation, growth, and morphology of precipitates in alloys. So far, the complexity associated with the inherent interfacial disorder has eluded ab initio computation of its thermodynamic properties at finite temperatures. Here we show that a particular class of interfaces can be accurately modeled from first principles by combining the thermodynamics of the Ising Hamiltonian with the zero-temperature electronic total energies of small supercells.

本文言語English
ページ(範囲)10381-10384
ページ数4
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
54
15
DOI
出版ステータスPublished - 1996

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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