| Original Articles |
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Thermodynamic Properties of Sodium: A First-Principles Study |
| WANG Yi1,2;SUN Yun-Feng1 |
| 1Department of Physics, National Mesoscopic Physics Laboratory, Peking University, Beijing 100871
2National Key Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009 Beijing 100088 |
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| Cite this article: |
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WANG Yi, SUN Yun-Feng 2001 Chin. Phys. Lett. 18 864-867 |
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Abstract The Thermal expansion, Hugoniot state and 300 K isotherm of sodium have been calculated on the basis of: (i) the accurate calculations of 0 K total energies with the full-potential linearized augmented plane wave method within the generalized gradient approximation to exchange-correlational functional and (ii) the newly developed classical mean-field statistics where both the cold and thermal parts of the Helmholtz free-energy are entirely derived from the 0 K total energy. A quite satisfactory agreement between calculation and experiment has been observed. Our approach does not invoke any empirical parameter, which has long been a desirability on the field of material science.
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| Keywords:
05.10.-a
05.70.Ce
64.10.+h
71.15.Nc
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Published: 01 July 2001
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| PACS: |
05.10.-a
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(Computational methods in statistical physics and nonlinear dynamics)
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05.70.Ce
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(Thermodynamic functions and equations of state)
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64.10.+h
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(General theory of equations of state and phase equilibria)
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71.15.Nc
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(Total energy and cohesive energy calculations)
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