Electronic structure and thermodynamics of defects in NiAl{sub 3}
Journal Article
·
· Physical Review B
We present first-principles calculations of the structural and electronic properties of orthorhombic NiAl{sub 3}, including the intrinsic point defects. The energies obtained from these calculations are employed in a statistical mechanics model to investigate the role of NiAl{sub 3} in the Ni-Al phase diagram. Our calculations show that the preferred constituent defect mechanisms for NiAl{sub 3} off stoichiometry are the 8d Ni antisites on the Ni-rich side and Ni vacancies on the Al-rich side. The calculated free energy is in agreement with the observation that NiAl{sub 3} is a stoichiometric compound.
- Research Organization:
- Brookhaven National Laboratory
- Sponsoring Organization:
- (US)
- DOE Contract Number:
- AC02-98CH10886
- OSTI ID:
- 40277675
- Journal Information:
- Physical Review B, Journal Name: Physical Review B Journal Issue: 14 Vol. 64; ISSN 0163-1829
- Publisher:
- The American Physical Society
- Country of Publication:
- United States
- Language:
- English
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