Ab initio determination of the melting point of aluminum by thermodynamic integration
Ab initio molecular dynamics calculations were used to obtain the melting point of aluminum. The free energies of the solid and liquid phases of aluminum were determined as a function of temperature along the zero pressure isobar. The time scale on which adiabatic switching is performed for calculat...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
| Published: |
American Inst of Physics
2000
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| Summary: | Ab initio molecular dynamics calculations were used to obtain the melting point of aluminum. The free energies of the solid and liquid phases of aluminum were determined as a function of temperature along the zero pressure isobar. The time scale on which adiabatic switching is performed for calculating the free energy of the ab initio system is described. The component plasma and the Lennard-Jones system were used as the two reference states for the thermodynamic integration. |
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