Atomistic calculations of interface elastic properties in noncoherent metallic bilayers
- Department of Mechanical Engineering, University of Wyoming, Laramie, Wyoming 82071 (United States)
The paper describes theoretical and computational studies associated with the interface elastic properties of noncoherent metallic bicrystals. Analytical forms of interface energy, interface stresses, and interface elastic constants are derived in terms of interatomic potential functions. Embedded-atom method potentials are then incorporated into the model to compute these excess thermodynamics variables, using energy minimization in a parallel computing environment. The proposed model is validated by calculating surface thermodynamic variables and comparing them with preexisting data. Next, the interface elastic properties of several fcc-fcc bicrystals are computed. The excess energies and stresses of interfaces are smaller than those on free surfaces of the same crystal orientations. In addition, no negative values of interface stresses are observed. Current results can be applied to various heterogeneous materials where interfaces assume a prominent role in the systems' mechanical behavior.
- OSTI ID:
- 21143093
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 77, Issue 7; Other Information: DOI: 10.1103/PhysRevB.77.075425; (c) 2008 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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