Abstract
We present first-principles calculations of the structural and electronic properties of orthorhombic including the intrinsic point defects. The energies obtained from these calculations are employed in a statistical mechanics model to investigate the role of in the Ni-Al phase diagram. Our calculations show that the preferred constituent defect mechanisms for off stoichiometry are the 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 is a stoichiometric compound.
- Received 15 May 2001
DOI:https://doi.org/10.1103/PhysRevB.64.144107
©2001 American Physical Society