Open AccessAb initio simulation on thermodynamic equation of state of fcc aluminum under high temperature and pressure
Author(s) -
Ji Guang-Fu,
Yanli Zhang,
Cui Hong-Lingi,
Xiaofeng Li,
Zhao Feng,
Chao Meng,
Zhenfei Song
Publication year - 2009
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.58.4103
Subject(s) - thermodynamics , equation of state , debye model , materials science , ab initio , melting curve analysis , gibbs free energy , debye function , physics , chemistry , debye length , ion , polymerase chain reaction , biochemistry , gene , quantum mechanics
The ab initio electronic structure optimization and total-energy calculations are used to study the equation of state EOS and elastic properties of fcc aluminum at zero temperature. We use the calculated energy of a solid as a function of the molecular volume fitting to the quasi-harmonic Debye model to obtain the non-equilibrium Gibbs function, then to derive the thermal equation of state EOS of the corresponding phase. The melting curve at different pressures is presented based on the Burakovsky-Preston-Silbar BPS model. All total-energy calculations are based on the average of local density approximation LDA and general gradient approximation GGA. The results show that the calculated EOS and pressure dependence of thermodynamics and melting curve are in good agreement with the shock compression and the diamond-anvil-cell DAC data within a wide range of pressure up to 225 GPa.