First-principles study of short range order and instabilities in AuCu, AuAg and AuPd alloys

T. Mohri, K. Terakura, S. Takizawa, J. M. Sanchez

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43 Citations (Scopus)

Abstract

Interaction energies derived from first-principles total energy calculation are used together with the Cluster Variation Method in order to study phase diagrams, ordering instabilities and the Fourier spectrum of the Warren-Cowley short range order parameters for AuCu, AuAg and AuPd alloys. The present study is carried out using both the tetrahedron and the tetrahedron-octahedron approximations of the CVM. It is shown that the tetrahedron approximation predicts the wrong Fourier spectrum for the SRO parameters although it gives qualitatively correct phase diagrams. In particular, the tetrahedron approximation fails to reproduce the expected maxima in the fluctuation spectrum at the 〈1,0,0〉-type reciprocal space vectors, characteristics of L10 and L12 ordering systems. The correct features of the k-space fluctuation spectrum is obtained in the tetrahedron-octahedron approximation.

Original languageEnglish
Pages (from-to)493-501
Number of pages9
JournalActa Metallurgica Et Materialia
Volume39
Issue number4
DOIs
Publication statusPublished - 1991 Apr

ASJC Scopus subject areas

  • Engineering(all)

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