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 |
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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 | |
Publication status | Published - 1998 Dec |
Externally published | Yes |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Materials Science(all)
- Condensed Matter Physics
- Physics and Astronomy (miscellaneous)
- Metals and Alloys