Structure and dynamics at the aluminum solid-liquid interface: An ab initio simulation
An ab initio molecular dynamics simulation model was used to study the interface between the face of crystalline aluminum and the coexisting liquid. The model employed the orbital-free density functional description of the electronic structure. The melting temperature in the equilibrium condition wa...
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| Format: | Journal article |
| Sprache: | English |
| Veröffentlicht: |
American Inst of Physics
2000
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| Zusammenfassung: | An ab initio molecular dynamics simulation model was used to study the interface between the face of crystalline aluminum and the coexisting liquid. The model employed the orbital-free density functional description of the electronic structure. The melting temperature in the equilibrium condition was found to be in agreement with the thermodynamic considerations. The first atomic layer beyond that at which the average atomic density falls to the bulk liquid value, shows appreciable in-plane order. |
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