Journal
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Volume 10, Issue 10, Pages 4342-4351Publisher
MDPI
DOI: 10.3390/ijms10104342
Keywords
equation of state; tantalum; high pressure; ab initio calculations
Funding
- JSPS
- Earthquake Research Institute cooperative research program, Japan
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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 Gruneisen parameters was confirmed at high pressures. This indicates that the conventional approach to analyze thermal properties using the Mie-Gruneisen 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.
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