期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 23, 期 7, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/0953-8984/23/7/075401
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资金
- DOE ASCI/ASAP [B341492]
- DOE [w-7405-ENG-48]
- NSF [EAR-0738061]
- Carnegie Institution of Washington
- EFree
- US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001057]
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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