Short-range-order types in binary alloys: A reflection of coherent phase stability

C. Wolverton*, V. Ozoliņš, Alex Zunger

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

57 Scopus citations

Abstract

The short-range order (SRO) present in disordered solid solutions is classified according to three characteristic system-dependent energies: (1) formation enthalpies of ordered compounds, (2) enthalpies of mixing of disordered alloys, and (3) the energy of coherent phase separation (the composition-weighted energy of the constituents each constrained to maintain a common lattice constant along an A/B interface). These energies are all compared against a common reference, the energy of incoherent phase separation (the composition-weighted energy of the constituents each at their own equilibrium volumes). Unlike long-range order (LRO), short-range order is determined by energetic competition between phases at a fixed composition, and hence only coherent phase-separated states are of relevance for SRO. We find five distinct SRO types, and give examples showing each of these five types, including Cu-Au, Al-Mg, GaP-InP, Ni-Au, and Cu-Ag. The SRO is calculated from first principles using the mixed-space cluster expansion approach combined with Monte Carlo simulations. Additionally, we examine the effect of inclusion of coherency strain in the calculation of SRO, and specifically examine the appropriate functional form for accurate SRO calculations.

Original languageEnglish (US)
Pages (from-to)2749-2768
Number of pages20
JournalJournal of Physics Condensed Matter
Volume12
Issue number12
DOIs
StatePublished - Mar 27 2000

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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