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 language | English |
---|---|
Pages (from-to) | 283-290 |
Number of pages | 8 |
Journal | Computational Materials Science |
Volume | 14 |
Issue number | 1-4 |
DOIs | |
Publication status | Published - 1999 Feb |
ASJC Scopus subject areas
- Computer Science(all)
- Chemistry(all)
- Materials Science(all)
- Mechanics of Materials
- Physics and Astronomy(all)
- Computational Mathematics