Temperature dependent electronic transport in concentrated solid solutions of the 3d-transition metals Ni, Fe, Co and Cr from first principles

Samolyuk, German D.; Mu, Sai; May, Andrew F.; Sales, Brian C.; Wimmer, Sebastian; Mankovsky, S.; Ebert, H.; Stocks, George M.

doi:10.1103/PhysRevB.98.165141

Title: Temperature dependent electronic transport in concentrated solid solutions of the $3 d$ -transition metals Ni, Fe, Co and Cr from first principles

Journal Article · Fri Oct 26 00:00:00 EDT 2018 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.98.165141· OSTI ID:1506816

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^[1]; Wimmer, Sebastian ^[2]; Mankovsky, S. ^[2]; Ebert, H. ^[2];

^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Ludwig-Maximilian-Univ., Muenchen (Germany)

An approach previously developed for the calculation of transport coefficients via the Mott relations is applied to the calculation of finite temperature transport properties of disordered alloys—electrical resistivity and the electronic part of thermal conductivity. The coherent-potential approximation is used to treat chemical disorder as well as other sources of electron scattering, i.e., temperature induced magnetic moment fluctuations and lattice vibrations via the alloy analogy model. This approach, which treats all forms of disorder on an equal first-principles footing, is applied to the calculation of transport properties of a series of fcc concentrated solid solutions of the 3d-transition metals Ni, Fe, Co, and Cr. For the nonmagnetic alloys Ni_0.8Cr_0.2 and Ni_0.33Co_0.33Cr_0.3, the combined effects of chemical disorder and electron-lattice vibrations scattering result in a monotonic increase in the resistivity as a function of temperature from an already large, T = 0, residual resistivity. For magnetic Ni_0.5Co_0.5,Ni_0.5Fe_0.5, and Ni_0.33Fe_0.33Co_0.33, the residual resistivity of which is small, additional electron scattering from temperature induced magnetic moment fluctuations results in a further rapid increase of the resistivity as a function of temperature. The electronic part of the thermal conductivity in nonmagnetic Ni_0.8Cr_0.2 and Ni_0.33Co_0.33Cr_0.33 monotonically increases with temperature. This behavior is a result of the competition between a reduction in the conductivity due to electron-lattice vibrations scattering and temperature induced increase in the number of carriers. In the magnetic alloys, electron scattering from magnetic fluctuations leads to an initial rapid decrease in thermal conductivity until this is overcome by an increasing number of carriers at temperatures slightly below the Curie temperature. As a result, similar to the resistivity above T_C, the electronic parts of the thermal conductivities are close to each other in all alloys studied.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1506816

Alternate ID(s):: OSTI ID: 1479172

Journal Information:: Physical Review B, Vol. 98, Issue 16; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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