Ab initio molecular dynamics simulations for thermal equation of state of B2-type NaCl

Ono, Shigeaki and Brodholt, John P. and Alfe, Dario and Alfredsson, Maria and Price, G. David (2008) Ab initio molecular dynamics simulations for thermal equation of state of B2-type NaCl. Journal of Applied Sciences, 103 (2). 023510. ISSN 0021-8979. (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

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The pressure as a function of volume and temperature has been investigated for B2-type NaCl over the pressure range of 20-360 GPa and at temperatures between 300 and 3000 K. The simulations were performed using ab initio molecular dynamics method within the density-functional theory framework. A Vinet equation of state fitted to the 300 K data yielded a bulk modulus of B(Ta)=128.66 GPa and a pressure derivative of B(Ta)'=4.374 at standard state pressure of 30 GPa. The thermal pressure contribution was determined to be of the form Delta P(th)=[alpha B(T)(V(a))+(partial derivative B(T)/partial derivative T)(V) ln(V(a)/V)]Delta T. When alpha B(T)(V(a)) is assumed to be constant, the fit to the data yielded alpha B(T)(V(a))=0.0033 GPa/K at standard volume, corresponding to the pressure of 30 GPa. In contrast, the volume dependence of the thermal pressure was very small, and fitting yielded (partial derivative B(T)/partial derivative T)(V)=0.000 87.

Item Type: Article
Subjects: Q Science > QC Physics
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences
Depositing User: Maria Alfredsson
Date Deposited: 05 Dec 2010 00:38
Last Modified: 07 May 2014 15:13
Resource URI: https://kar.kent.ac.uk/id/eprint/26108 (The current URI for this page, for reference purposes)
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