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

Abstract

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:
Publication Date:
OSTI Identifier:
22269312
Resource Type:
Journal Article
Journal Name:
AIP Conference Proceedings
Additional Journal Information:
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); Journal ID: ISSN 0094-243X
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

Citation Formats

Sau, Kartik, and Kumar, P. Padma, E-mail: padmakumarp@iitg.ernet.in. Molecular dynamics investigation of Na{sup +} in Na{sub 2}Ni{sub 2}TeO{sub 6}. United States: N. p., 2014. Web. doi:10.1063/1.4872959.
Sau, Kartik, & Kumar, P. Padma, E-mail: padmakumarp@iitg.ernet.in. Molecular dynamics investigation of Na{sup +} in Na{sub 2}Ni{sub 2}TeO{sub 6}. United States. https://doi.org/10.1063/1.4872959
Sau, Kartik, and Kumar, P. Padma, E-mail: padmakumarp@iitg.ernet.in. 2014. "Molecular dynamics investigation of Na{sup +} in Na{sub 2}Ni{sub 2}TeO{sub 6}". United States. https://doi.org/10.1063/1.4872959.
@article{osti_22269312,
title = {Molecular dynamics investigation of Na{sup +} in Na{sub 2}Ni{sub 2}TeO{sub 6}},
author = {Sau, Kartik and Kumar, P. Padma, E-mail: padmakumarp@iitg.ernet.in},
abstractNote = {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.},
doi = {10.1063/1.4872959},
url = {https://www.osti.gov/biblio/22269312}, journal = {AIP Conference Proceedings},
issn = {0094-243X},
number = 1,
volume = 1591,
place = {United States},
year = {Thu Apr 24 00:00:00 EDT 2014},
month = {Thu Apr 24 00:00:00 EDT 2014}
}