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Title: Molecular dynamics investigation of Na{sup +} in Na{sub 2}Ni{sub 2}TeO{sub 6}

An inter-atomic potential for Na{sub 2}Ni{sub 2}TeO{sub 6} in the Parrinello- Rahman-Vashishta (PRV) model is parameterized empirically. The potential reproduces variety of structural and transport properties of that material in good agreement with recent experimental results. The study provides fresh insights on the migration channels and mechanism of Na{sup +} in the system.
Authors:
;  [1]
  1. Department of Physics, Indian Institute of Technology Guwahati, Guwahati-781039 (India)
Publication Date:
OSTI Identifier:
22269312
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; MOLECULAR DYNAMICS METHOD; SIMULATION; SODIUM IONS; TELLURIUM OXIDES