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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

1 Institute for Research on Earth Evolution, Japan Agency for Marine-Earth Science and Technology, 2-15 Natsushima-cho, Yokosuka-shi, Kanagawa 237-0061, Japan 2 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.
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) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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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