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arXiv 1702.00825cond-mat.mtrl-sci
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飞秒laser脉冲辐照d带金属的双温状态方程

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

K. P. Migdal, N. A. Inogamov, Yu. V. Petrov, V. V. Zhakhovsky

摘要:

利用密度泛函理论计算了铜、铁和钽的冷态能量-压力曲线。我们考虑流体静力学和单轴变形的范围内,从双压缩的初始体积每原子的双拉伸。随着压力的增加,铁的$α$相向六角铁的同素异形转变。在流体静力学变形的情况下,我们也得到了类似的冷曲线,但非零电子温度的范围高达5 eV。最近,人们考虑了相似的体积和电子温度范围。在上述体积和温度范围内研究了电子内能、压力和态密度的行为。理论上预测了所考虑的金属的最大流体静力学应变和晶格不稳定性的类型。通过求解$τ$近似下的Boltzmann动力学方程,给出了d带金属的高电子温度对电子热导率和电阻率的影响.并与金的量子分子动力学结果进行了比较。

英文摘要:

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 $α$ - 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 $τ$-approximation. This data is compared with the results of quantum molecular dynamics for Gold.

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