First-principles studies of electrical resistivity of iron under pressure

被引：56
|
作者：
Sha, Xianwei [1 ]
Cohen, R. E. [1 ]
机构：
[1] Carnegie Inst Washington, Geophys Lab, Washington, DC 20015 USA
来源：
JOURNAL OF PHYSICS-CONDENSED MATTER | 2011年 / 23卷 / 07期
关键词：
SHOCK COMPRESSION; LATTICE-DYNAMICS; EPSILON-IRON; 40; GPA; CONDUCTIVITY; RESISTANCE; TEMPERATURE; METALS; CELL;
D O I：
10.1088/0953-8984/23/7/075401
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
We investigate the temperature and pressure dependences of the electrical resistivity, thermal conductivity and thermal diffusivity for bcc and hcp Fe using the low-order variational approximation and theoretical transport spectral functions calculated from the first-principles linear response linear-muffin-tin-orbital method in the generalized gradient approximation. The calculated values for the electrical resistivity show a strong increase with temperature and decrease with pressure, and are in agreement with high-temperature shock data. We also discuss the behavior of the electrical resistivity for the bcc -> hcp phase transition.
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页数：5
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