Structure and dynamics in liquid alumina: Simulations with an ab initio interaction potential
The atomic structure and dynamics of liquid alumina are studied by molecular dynamics simulation. The interaction potential used accounts for the polarization and deformation of the ions up to a quadrupolar level. The potential is obtained by fitting to the ionic forces and multipoles from ab initio...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2007
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