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Langmuir, Vol.12, No.19, 4605-4609, 1996
Molecular-Dynamics Simulations of Elastic Response and Tensile Failure of Alumina
We present the results of molecular dynamics simulations of alpha-alumina performed using the ES+ potential. We concentrate here on the applicability of these potentials to the study of surface structure and thin film elastic response. The aluminum-terminated (0001) surface of alpha-alumina is found to undergo dramatic relaxation away from bulk values, driven by the electrostatics of atoms near the surface. We find that the local valence is reduced by 25% for surface and near-surface atoms in this orientation. We demonstrate that the strain variation of the elastic constants in a 25 Angstrom thick film of alpha-alumina can differ substantially from the expected behavior in a bulk crystal. The thin film was found to yield at a stress of approximately 45 GPa, in agreement with a calculation of the theoretical limit of yield stress.
Keywords:EMBEDDED-ATOM-METHOD;SCALE FRICTION;FCC METALS;SURFACES;MODEL;ELECTRONEGATIVITY;ALPHA-AL2O3;MICROSCOPY;INTERFACES;PRINCIPLES