A transferable interatomic potential for MgO from ab initio molecular dynamics
A refinement of the parameters appearing in the Aspherical Ion Model (AIM) potential is presented. The strategy involves fitting to the ab initio forces and stresses as obtained from the Density Functional Theory code CASTEP at ion configurations obtained from molecular dynamics runs at T = 1500 K a...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2002
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