| Autor: |
Streitz, F. H., Mintmire, J. W. |
| Zdroj: |
Langmuir; September 18, 1996, Vol. 12 Issue: 19 p4605-4609, 5p |
| Abstrakt: |
We present the results of molecular dynamics simulations of α-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 α-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 Å thick film of α-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. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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