Melting and lattice dynamics of sodium at high pressures. Ab initio quantum molecular-dynamics analysis
Journal Article
·
· Journal of Experimental and Theoretical Physics
- Vereshchagin Institute for High Pressure Physics (Russian Federation)
- Russian Academy of Sciences, Lebedev Physical Institute (Russian Federation)
The melting and lattice dynamics of sodium are studied by quantum molecular dynamics simulation, i.e., with allowance for anharmonicity, at pressures up to 1 Mbar and temperatures up to 1000 K. The simulation results agree well with the experimental data and our earlier calculation performed ab initio in the quasi-harmonic approximation. The simulation results demonstrate that anharmonic interactions weakly affect the melting curve and the phonon frequencies of Na up to near-melting temperatures.
- OSTI ID:
- 22069406
- Journal Information:
- Journal of Experimental and Theoretical Physics, Vol. 115, Issue 1; Other Information: Copyright (c) 2012 Pleiades Publishing, Ltd.; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7761
- Country of Publication:
- United States
- Language:
- English
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