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Int. J. Mol. Sci. 2009, 10(10), 4342-4351; doi:10.3390/ijms10104342

First-Principles Molecular Dynamics Calculations of the Equation of State for Tantalum

Institute for Research on Earth Evolution, Japan Agency for Marine-Earth Science and Technology, 2-15 Natsushima-cho, Yokosuka-shi, Kanagawa 237-0061, Japan
Earthquake Research Institute, University of Tokyo, 1-1-1 Yayoi, Bunkyo-ku, Tokyo 113-0032, Japan
Received: 7 August 2009 / Revised: 15 September 2009 / Accepted: 28 September 2009 / Published: 9 October 2009
(This article belongs to the Special Issue Applications of Density Functional Theory)
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The equation of state of tantalum (Ta) has been investigated to 100 GPa and 3,000 K using the first-principles molecular dynamics method. A large volume dependence of the thermal pressure of Ta was revealed from the analysis of our data. A significant temperature dependence of the calculated effective Grüneisen parameters was confirmed at high pressures. This indicates that the conventional approach to analyze thermal properties using the Mie-Grüneisen approximation is likely to have a significant uncertainty in determining the equation of state for Ta, and that an intrinsic anharmonicity should be considered to analyze the equation of state. View Full-Text
Keywords: equation of state; tantalum; high pressure; ab initio calculations equation of state; tantalum; high pressure; ab initio calculations

This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Ono, S. First-Principles Molecular Dynamics Calculations of the Equation of State for Tantalum. Int. J. Mol. Sci. 2009, 10, 4342-4351.

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