Electronic structure and thermodynamics of defects in NiAl3

M. Rasamny, M. Weinert, G. W. Fernando, and R. E. Watson
Phys. Rev. B 64, 144107 – Published 21 September 2001
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Abstract

We present first-principles calculations of the structural and electronic properties of orthorhombic NiAl3, including the intrinsic point defects. The energies obtained from these calculations are employed in a statistical mechanics model to investigate the role of NiAl3 in the Ni-Al phase diagram. Our calculations show that the preferred constituent defect mechanisms for NiAl3 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 NiAl3 is a stoichiometric compound.

  • Received 15 May 2001

DOI:https://doi.org/10.1103/PhysRevB.64.144107

©2001 American Physical Society

Authors & Affiliations

M. Rasamny

  • Department of Computer and Information Science, Delaware State University, Dover, Delaware 19901
  • U-46, Physics Department, University of Connecticut, Storrs, Connecticut 06269

M. Weinert

  • Department of Physics, Brookhaven National Laboratory, Upton, New York 11973

G. W. Fernando

  • U-46, Physics Department, University of Connecticut, Storrs, Connecticut 06269
  • Institute of Fundamental Studies, Hantana Road, Kandy, Sri Lanka

R. E. Watson

  • Department of Physics, Brookhaven National Laboratory, Upton, New York 11973

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Vol. 64, Iss. 14 — 1 October 2001

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