First-Principles Molecular Dynamics Calculations of the Equation of State for Tantalum
Abstract
:1. Introduction
2. Methods
3. Results and Discussion
3.1. Thermal Equation of State
3.2. Equation of State at Ambient Temperature
3.3. Thermal Pressure at High Pressure Conditions
3.4. Anharmonic Effects
4. Conclusions
Acknowledgments
References and Notes
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Parameter | |
---|---|
V0 (Å3) | 18.016 |
BT0 (GPa) | 194 |
BT0′ | 3.740(11) |
α0 (10−5 K−1) | 1.47(2) |
(δBT/δT)V (GPaK−1) | −0.0050(1) |
(δ2P/δT2)V (10−7GPa2K−2) | 2.11(31) |
1-V/V0 | 300 K | 500 K | 1000 K | 1500 K | 2000 K | 2500 K | 3000 K |
---|---|---|---|---|---|---|---|
0.00 | 0.00 | 0.58 | 2.10 | 3.73 | 5.46 | 7.30 | 9.24 |
0.02 | 4.07 | 4.63 | 6.10 | 7.67 | 9.36 | 11.14 | 13.04 |
0.04 | 8.54 | 9.08 | 10.50 | 12.03 | 13.66 | 15.39 | 17.23 |
0.06 | 13.46 | 13.98 | 15.35 | 16.82 | 18.40 | 20.08 | 21.87 |
0.08 | 18.88 | 19.37 | 20.68 | 22.10 | 23.63 | 25.25 | 26.99 |
0.10 | 24.84 | 25.30 | 26.56 | 27.92 | 29.39 | 30.97 | 32.65 |
0.12 | 31.38 | 31.83 | 33.04 | 34.34 | 35.75 | 37.27 | 38.90 |
0.14 | 38.60 | 39.03 | 40.17 | 41.42 | 42.78 | 44.24 | 45.80 |
0.16 | 46.55 | 46.96 | 48.04 | 49.23 | 50.53 | 51.93 | 53.44 |
0.18 | 55.32 | 55.70 | 56.72 | 57.86 | 59.09 | 60.43 | 61.88 |
0.20 | 65.00 | 65.35 | 66.32 | 67.38 | 68.56 | 69.84 | 71.22 |
0.22 | 75.69 | 76.02 | 76.92 | 77.92 | 79.03 | 80.25 | 81.57 |
0.24 | 87.50 | 87.81 | 88.64 | 89.58 | 90.63 | 91.78 | 93.04 |
0.26 | 100.59 | 100.86 | 101.63 | 102.51 | 103.49 | 104.57 | 105.76 |
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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. https://doi.org/10.3390/ijms10104342
Ono S. First-Principles Molecular Dynamics Calculations of the Equation of State for Tantalum. International Journal of Molecular Sciences. 2009; 10(10):4342-4351. https://doi.org/10.3390/ijms10104342
Chicago/Turabian StyleOno, Shigeaki. 2009. "First-Principles Molecular Dynamics Calculations of the Equation of State for Tantalum" International Journal of Molecular Sciences 10, no. 10: 4342-4351. https://doi.org/10.3390/ijms10104342