First-Principles Calculation of L10-Disorder Transition Temperature for Au-Pd Alloy

T. Mohri, S. Takizawa, K. Terakura

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16 Citations (Scopus)

Abstract

The first-principles calculation is attempted for Au-Pd phase diagram in the vicinity of equi-atomic composition. The obtained transition temperature is about 350 K, for which experimental data scatter significantly. The transition seems to be of a second order below 40 at.% of Pd, which is most probably caused by a fairly big contribution of the multi-body interaction energy. Also a serious doubt is cast on the existing phase diagrams near the 1:3 and 3:1 composition.

Original languageEnglish
Pages (from-to)315-316
Number of pages2
JournalMaterials Transactions, JIM
Volume31
Issue number4
DOIs
Publication statusPublished - 1990

Keywords

  • augumented spherical wave method
  • cluster expansion method
  • cluster variation method
  • first-principles calculation
  • gold-palladium alloy
  • instability temperature
  • phase diagram

ASJC Scopus subject areas

  • Engineering(all)

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