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Kim, Sung Youb
Computational Advanced Nanomechanics (CAN) Lab
Research Interests
  • Computational Mechanics
  • Nanomechanics
  • Molecular Dynamics
  • FEM

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Atomistic calculations of interface elastic properties in noncoherent metallic bilayers

Cited 32 times inthomson ciCited 27 times inthomson ci
Title
Atomistic calculations of interface elastic properties in noncoherent metallic bilayers
Author
Mi, ChangwenJun, SukkyKouris, Demitris A.Kim, Sung Youb
Keywords
EMBEDDED-ATOM METHOD; SURFACE-STRESS; TRANSITION-METALS; METHOD MODEL; EQUILIBRIUM; MULTILAYERS; SOLIDS; FCC
Issue Date
2008-02
Publisher
AMER PHYSICAL SOC
Citation
PHYSICAL REVIEW B, v.77, no.7, pp.075425 -
Abstract
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.
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DOI
10.1103/PhysRevB.77.075425
ISSN
2469-9950
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