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
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
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.
WANG Yi;SUN Yun-Feng. Thermodynamic Properties of Sodium: A First-Principles Study[J]. 中国物理快报, 2001, 18(7): 864-867.
WANG Yi, SUN Yun-Feng. Thermodynamic Properties of Sodium: A First-Principles Study. Chin. Phys. Lett., 2001, 18(7): 864-867.
2001, Vol. 18 
