Journal
MODERN PHYSICS LETTERS B
Volume 22, Issue 32, Pages 3135-3143Publisher
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0217984908017667
Keywords
Multiscale model; interface; misfit dislocation; ab initio calculation
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The generalized two-dimensional Peierls-Nabarro (PN) model(7) for studying interfaces is developed further, where an exact generalized stacking fault energy gamma-surface obtained from ab initio calculations acts as an input function for the generalized PN model. Using the multiscale modeling techniques, which combines elastic theory with ab initio calculations, the structure and energy of the Al/MgO(100) interface are studied, and the effectiveness of this method is demonstrated.
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