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

Summary: Ab initio molecular dynamics simulations for thermal equation of state of
B2-type NaCl
Shigeaki Ono,a
John P. Brodholt, Dario Alfè, Maria Alfredsson, and G. David Price
Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United
Received 4 July 2007; accepted 16 November 2007; published online 22 January 2008
The pressure as a function of volume and temperature has been investigated for B2-type NaCl over
the pressure range of 20­360 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 BTa
=128.66 GPa and a pressure derivative of BTa=4.374 at standard state pressure of 30 GPa. The
thermal pressure contribution was determined to be of the form Pth= BT Va
+ BT/ T V ln Va/V T. When BT Va is assumed to be constant, the fit to the data yielded
BT Va =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 BT/ T V
=0.000 87. © 2008 American Institute of Physics. DOI: 10.1063/1.2832632
The high pressure and temperature properties of solids
are important both in theory and in application. For instance,


Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London


Collections: Physics; Geosciences