摘要
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.
作者
WANG Yi
SUN Yun-Feng
王义;孙云峰(Department of Physics,National Mesoscopic Physics Laboratory,Peking University,Beijing 100871;National Key Laboratory of Computational Physics,Institute of Applied Physics and Computational Mathematics,P.O.Box 8009 Beijing 100088)
基金
Supported by Visiting Scholar Foundation of Key Laboratory in Peking University
the National PAN-DENG Project(Grant No.95-YU-41).
