Ab initio molecular dynamics study of liquid sodium and cesium up to critical point
Journal Article
·
· AIP Conference Proceedings
- Institute of Metallurgy of Ural Branch of the Russian Academy of Sciences, Amundsen st. 101,620016, Yekaterinburg (Russian Federation)
Ab initio modeling of liquid metals Na and K is carried out using the program SIESTA. We have determined the parameters of the model (the optimal step, the number of particles, the initial state etc) and calculated a wide range of properties: the total energy, pair correlation function, coefficient of self-diffusion, heat capacity, statistics of Voronoi polyhedra, the density of electronic states up to the critical temperature.
- OSTI ID:
- 22488749
- Journal Information:
- AIP Conference Proceedings, Vol. 1673, Issue 1; Conference: LAM-15: 15. international conference on liquid and amorphous metals, Beijing (China), 15-20 Sep 2013; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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