The effect of segregation and partial order on the thermodynamics of (1 1 1) antiphase boundaries in Ni3Al

Marcel Sluiter, Y. Hashi, Yoshiyuki Kawazoe

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15 Citations (Scopus)

Abstract

Thermodynamic properties of thermal and a-thermal (1 1 1) antiphase boundaries (APB) in Ni3Al are computed from first-principles. The effect of off-stoichiometry, partial disordering and segregation are evaluated and a rough estimate of the vibrational contribution to the antiphase boundary energy is given. Although the vibrational effect is found to be small, the configurational effects are large, so that at non-zero temperature and in off-stoichiometric Ni3Al the antiphase boundary energy (APBE) may be only half of that in perfectly ordered stoichiometric Ni3Al at zero temperature. This result points to a discrepancy between electronic structure calculations and experimental measurements.

Original languageEnglish
Pages (from-to)283-290
Number of pages8
JournalComputational Materials Science
Volume14
Issue number1-4
DOIs
Publication statusPublished - 1999 Feb

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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