Modeling of the site preference in ternary B2-ordered Ni–Al–Fe alloys

The underlying equilibrium structure, site substitution behavior, and lattice parameter of ternary Ni–Fe–Al alloys are determined via Monte Carlo–Metropolis computer simulations and analytical calculations using the BFS method for alloys for the energetics. As a result of the theoretical calculation...

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Bibliographic Details
Published in:Computational materials science 2002-07, Vol.24 (4), p.457-480
Main Authors: Bozzolo, Guillermo H., Khalil, Joseph, Noebe, Ronald D.
Format: Article
Language:English
Subjects:
Alloys
Aluminum
Computational methods
Condensed matter: structure, mechanical and thermal properties
Crystalline state (including molecular motions in solids)
Defect structure
Exact sciences and technology
Iron
Metals And Metallic Materials
Nickel
Physics
Structure of solids and liquids
crystallography
Structure of specific crystalline solids
Theory of crystal structure, crystal symmetry
calculations and modeling
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Summary:The underlying equilibrium structure, site substitution behavior, and lattice parameter of ternary Ni–Fe–Al alloys are determined via Monte Carlo–Metropolis computer simulations and analytical calculations using the BFS method for alloys for the energetics. As a result of the theoretical calculations presented, a simple approach based on the energetics of small atomic clusters is introduced to explain the observed site preference schemes.
ISSN:0927-0256
1879-0801
DOI:10.1016/S0927-0256(02)00153-2