Going to 10 TPa: The Calculated Hugoniots for Cu,Ta, and Mo |
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| Authors: | Y Wang R Ahuja B Johansson |
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| Institution: | 1. Condensed Matter Theory Group, Department of Physics , Uppsala University , Box 530, Uppsala , S-751 21 , Sweden Fax: E-mail: wangy@fysik.uu.se;2. Condensed Matter Theory Group, Department of Physics , Uppsala University , Box 530, Uppsala , S-751 21 , Sweden;3. Condensed Matter Theory Group, Department of Physics , Uppsala University , Box 530, Uppsala , S-751 21 , Sweden;4. Applied Materials Physics, Department of Materials Science and Engineering , Royal Institute of Technology , Stockholm , S-100 44 , Sweden |
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| Abstract: | The Hugoniot equations of state for shock compressed Cu, Ta, and Mo are calculated at pressures up to 4 TPa and then up to 10 TPa are obtained by extrapolation. The calculations are parameter-free in that the cold part of the Helmholtz free-energy is calculated using the first-principles full-potential linearized augmented plane wave method within the generalized gradient approximation, the thermal contribution to the Helmholtz free-energy due to the lattice oscillations is calculated using the recently developed classical mean-field potential approach, and that due to the thermal electrons is calculated using the one-dimensional numerical integration. The calculated results agree with the existing experimental values very well. |
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| Keywords: | Thermodynamic Properties High Temperature And High Pressure Hugoniot State First-principles |
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