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Title: Ab initio molecular dynamics study of liquid sodium and cesium up to critical point

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.
Authors:
 [1] ;  [2] ;  [1]
  1. Institute of Metallurgy of Ural Branch of the Russian Academy of Sciences, Amundsen st. 101,620016, Yekaterinburg (Russian Federation)
  2. (Russian Federation)
Publication Date:
OSTI Identifier:
22488749
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1673; Journal 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)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CESIUM; COMPUTERIZED SIMULATION; CORRELATION FUNCTIONS; CRITICAL TEMPERATURE; DENSITY; LIQUID METALS; MOLECULAR DYNAMICS METHOD; POTASSIUM; SELF-DIFFUSION; SODIUM; SPECIFIC HEAT