Two-temperature equations of state for d-band metals irradiated by femtosecond laser pulses

Abstract

The cold curves for energy and pressure of Copper, Iron, and Tantalum were obtained using methods of the density functional theory. We consider hydrostatic and uniaxial deformations in the range from double compression of the initial volume per atom to double stretching. The presence of allotropic transformation from $\alpha$ - phase of Iron to the hexaferrum with the growth of pressure is observed. In the case of hydrostatic deformations we also have obtained analogous cold curves, but with non-zero electronic temperatures in the range up to 5 eV. The similar volume and electronic temperature ranges have been considered recently. The behavior of electronic internal energy, pressure, and density of states was investigated in the volume and temperature ranges called above. The maximum hydrostatic strains and the types of lattice instabilities were theoretically predicted for the considered metals. The influence of high electronic temperature on the electronic heat conductivity and electric resistivity has been provided for d-band metals by the approach based on the solution of Boltzmann kinetic equation in $\tau$-approximation. This data is compared with the results of quantum molecular dynamics for Gold.