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

Ono, Shigeaki, Brodholt, John P., Alfe, Dario, Alfredsson, Maria, 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. (doi:10.1063/1.2832632) (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)

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. (Contact us about this Publication)
Official URL
http://dx.doi.org/10.1063/1.2832632

Abstract

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
DOI/Identification number: 10.1063/1.2832632
Subjects: Q Science > QC Physics
Divisions: Faculties > Sciences > School of Physical Sciences
Depositing User: Maria Alfredsson
Date Deposited: 05 Dec 2010 00:38 UTC
Last Modified: 28 May 2019 15:53 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/26108 (The current URI for this page, for reference purposes)
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