论文部分内容阅读
The structural, electronic and lattice-dynamical properties of the intermetallic Al 2 Au at different electronic temperatures have been investigated via density functional calculations. The results of electronic density of state indicate that, although its value changes considerably, Al2Au is still of metal with the increasing of electronic temperature. The acoustic mode of Al2Au gets negative which leads to lattice dynamical instability when the electronic temperature is beyond 1.44 eV. Moreover, with the increasing of the electronic temperature, the vibrational frequencies of the T1u optical mode (triply degenerate) of Al2Au at Γ point decrease first and increase then, the turning point is at Te = 1.40 eV. T2g optical mode at Γ point has a similar situation, but the turning point is at Te = 1.80 eV. The predicted melting temperatures of Al2Au undergo a sharp decrease from 1333K at normal temperature to 1172 K at Te = 1.8 eV after intense laser irradiation.
The structural, electronic and lattice-dynamical properties of the intermetallic Al 2 Au at different electronic temperatures have been investigated via density functional calculations. The results of electronic density of state indicate that, although its value varies considerably, Al2Au is still of metal with the increasing of electronic temperature. The acoustic mode of Al2Au gets negative which leads to lattice dynamical instability when the electronic temperature is beyond 1.44 eV. more, with the increasing of the electronic temperature, the vibrational frequencies of the T1u optical mode (triply degenerate) of Al2Au at Γ point decrease first and increase then, the turning point is at Te = 1.40 eV. T2g optical mode at Γ point has a similar situation, but the turning point is at Te = 1.80 eV. The determined melting temperatures of Al2Au undergo a sharp decrease from 1333K at normal temperature to 1172K at Te = 1.8 eV after intense laser irradiation.