Many-body central force potentials and properties of grain boundaries in NiAl
Journal Article
·
· Acta Materialia
- Los Alamos National Lab., NM (United States). Theoretical Div.
- Univ. of Pennsylvania, Philadelphia, PA (United States). Dept. of Materials Science and Engineering
Empirical many-body central force potentials of the Finnis-Sinclair type have been constructed for B2 NiAl by fitting a number of equilibrium properties of this alloy and reproducing the asymmetric behavior of constitutional point defects in off-stoichiometric NiAl. At the same time these potentials ensure the structural and mechanical stability of the B2 lattice and reproduce quite adequately the equilibrium properties of Ni{sub 3}Al. Using these potentials, grain boundaries in NiAl have been studied by computer simulation. It was found that in stoichiometric NiAl alloy boundaries with a surplus of aluminium have appreciably lower cohesive strength than the stoichiometric boundaries or boundaries with a surplus of nickel. From the structural point of view, boundaries with a surplus of aluminium possess the largest expansions and large holes usually occur in the boundary regions. On the other hand, the largest expansions and large holes usually occur in the boundary regions. On the other hand, boundaries with the stoichiometric configuration or with a surplus of nickel have more compact structures. The interaction of the antisite defects and vacancies with grain boundaries was also studied and segregation of nickel and aluminium in off-stoichiometric alloys discussed with the help of these results.
- DOE Contract Number:
- FG02-87ER45295
- OSTI ID:
- 415424
- Journal Information:
- Acta Materialia, Journal Name: Acta Materialia Journal Issue: 11 Vol. 44; ISSN 1359-6454; ISSN ACMAFD
- Country of Publication:
- United States
- Language:
- English
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