We present a first-principles scheme to investigate the equation of state （EOS） of porous materials, based on our recently developed modified mean-field potential approach. By taking the effect of the structural par...We present a first-principles scheme to investigate the equation of state （EOS） of porous materials, based on our recently developed modified mean-field potential approach. By taking the effect of the structural parameters on the free energy into account, we calculate the total energy of materials with initial different densities and then study the EOS of porous Mo and Sn as a prototype. The calculated results are in good agreement with the experimental data available, which demonstrates that our scheme is suitable for investigating EOS of porous materials over a wide r^nge of porosities and pressures.展开更多
基金Supported by the National Natural Science Foundation of China under Grant Nos 10804011 and 11176002, and the Science Foundation of China Academy of Engineering Physics under Grant No 2009A0101004.
文摘We present a first-principles scheme to investigate the equation of state （EOS） of porous materials, based on our recently developed modified mean-field potential approach. By taking the effect of the structural parameters on the free energy into account, we calculate the total energy of materials with initial different densities and then study the EOS of porous Mo and Sn as a prototype. The calculated results are in good agreement with the experimental data available, which demonstrates that our scheme is suitable for investigating EOS of porous materials over a wide r^nge of porosities and pressures.
