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

Marcel Sluiter; Yoshiyuki Kawazoe

doi:10.1080/01418619808239991

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

Marcel Sluiter, Yoshiyuki Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	1353-1364
Number of pages	12
Journal	Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties
Volume	78
Issue number	6
DOIs	https://doi.org/10.1080/01418619808239991
Publication status	Published - 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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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.",

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N2 - 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.

AB - 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.

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