A study of the thermodynamics of segregation and partial order at (111) antiphase boundaries in Ni3Al

Marcel Sluiter, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

The thermodynamic properties of thermal and athermal (111) antiphase- boundaries in Ni3Al are computed from first principles. The effects 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 may be reduced to only half of that in perfectly ordered stoichiometric Ni3Al at zero temperature. This suggests a discrepancy between electronic structure calculations and experimental measurements.

Original languageEnglish
Pages (from-to)1353-1364
Number of pages12
JournalPhilosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties
Volume78
Issue number6
DOIs
Publication statusPublished - 1998 Jan 1

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Materials Science(all)
  • Condensed Matter Physics
  • Physics and Astronomy (miscellaneous)
  • Metals and Alloys

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