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)
(KAR id:26108)

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. | |

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: | Divisions > Division of Natural Sciences > Physics and Astronomy |

Depositing User: | Maria Alfredsson |

Date Deposited: | 05 Dec 2010 00:38 UTC |

Last Modified: | 16 Nov 2021 10:04 UTC |

Resource URI: | https://kar.kent.ac.uk/id/eprint/26108 (The current URI for this page, for reference purposes) |

Alfredsson, Maria: | https://orcid.org/0000-0002-2843-1641 |

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