Please use this identifier to cite or link to this item: https://apo.ansto.gov.au/dspace/handle/10238/5443
Title: Ab initio parametrized polarizable force field for rutile-type SnO2
Authors: Miiller, W
Kearley, GJ
Ling, CD
Keywords: Molecular dynamics method
Simulation
Capacity
Phonons
Pressure range mega pa 10-100
Rutile
Issue Date: 1-May-2012
Publisher: Springer
Citation: Miiller, W., Kearley, G. J., & Ling, C. D. (2012). Ab initio parametrized polarizable force field for rutile-type SnO2. Theoretical Chemistry Accounts, 131(5), 1216-9. doi:10.1007/s00214-012-1216-9
Abstract: We report a new, polarizable classical force field for the rutile-type phase of SnO2, casserite. This force field has been parametrized using results from ab initio (density functional theory) calculations as a basis for fitting. The force field was found to provide structural, dynamical and thermodynamic properties of tin oxide that compare well with both ab initio and experimental results at ambient and high pressures. © 2012, Springer.
Gov't Doc #: 4604
URI: http://dx.doi.org/10.1007/s00214-012-1216-9
http://apo.ansto.gov.au/dspace/handle/10238/5443
ISSN: 1432-881X
Appears in Collections:Journal Articles

Files in This Item:
There are no files associated with this item.


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.