Temperature dependent electronic transport in concentrated solid solutions of the -transition metals Ni, Fe, Co and Cr from first principles
Abstract
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 Ni0.8Cr0.2 and Ni0.33Co0.33Cr0.3, 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 Ni0.5Co0.5,Ni0.5Fe0.5, and Ni0.33Fe0.33Co0.33, 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 Ni0.8Cr0.2 and Ni0.33Co0.33Cr0.33 monotonically increases with temperature. This behavior is a result ofmore »
- Authors:
-
[1];
[1];
[1];
[1];
[1]
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Ludwig-Maximilian-Univ., Muenchen (Germany)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1506816
- Alternate Identifier(s):
- OSTI ID: 1479172
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 98; Journal Issue: 16; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Samolyuk, German D., Mu, Sai, May, Andrew F., Sales, Brian C., Wimmer, Sebastian, Mankovsky, S., Ebert, H., and Stocks, George M. Temperature dependent electronic transport in concentrated solid solutions of the 3d-transition metals Ni, Fe, Co and Cr from first principles. United States: N. p., 2018.
Web. doi:10.1103/PhysRevB.98.165141.
Samolyuk, German D., Mu, Sai, May, Andrew F., Sales, Brian C., Wimmer, Sebastian, Mankovsky, S., Ebert, H., & Stocks, George M. Temperature dependent electronic transport in concentrated solid solutions of the 3d-transition metals Ni, Fe, Co and Cr from first principles. United States. https://doi.org/10.1103/PhysRevB.98.165141
Samolyuk, German D., Mu, Sai, May, Andrew F., Sales, Brian C., Wimmer, Sebastian, Mankovsky, S., Ebert, H., and Stocks, George M. Fri .
"Temperature dependent electronic transport in concentrated solid solutions of the 3d-transition metals Ni, Fe, Co and Cr from first principles". United States. https://doi.org/10.1103/PhysRevB.98.165141. https://www.osti.gov/servlets/purl/1506816.
@article{osti_1506816,
title = {Temperature dependent electronic transport in concentrated solid solutions of the 3d-transition metals Ni, Fe, Co and Cr from first principles},
author = {Samolyuk, German D. and Mu, Sai and May, Andrew F. and Sales, Brian C. and Wimmer, Sebastian and Mankovsky, S. and Ebert, H. and Stocks, George M.},
abstractNote = {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 Ni0.8Cr0.2 and Ni0.33Co0.33Cr0.3, 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 Ni0.5Co0.5,Ni0.5Fe0.5, and Ni0.33Fe0.33Co0.33, 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 Ni0.8Cr0.2 and Ni0.33Co0.33Cr0.33 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 TC, the electronic parts of the thermal conductivities are close to each other in all alloys studied.},
doi = {10.1103/PhysRevB.98.165141},
journal = {Physical Review B},
number = 16,
volume = 98,
place = {United States},
year = {Fri Oct 26 00:00:00 EDT 2018},
month = {Fri Oct 26 00:00:00 EDT 2018}
}
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Figures / Tables:
TABLE I: Calculated majority (UP) spin states’ density of states (total in the case of nonmagnetic Ni0.8Cr0.2 and Ni0.33Co0.33Cr0.33) $N$ ($E$$F$ ), Fermi velocities $\sqrt{\langle v^{2}_{x}\rangle}$, experimental residual resistivity, calculated electron mean free path l, experimental lattice parameter, calculated magnetic moments of each component (separated by a slash), Curie temperaturesmore »
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Works referencing / citing this record:
Hidden Mn magnetic-moment disorder and its influence on the physical properties of medium-entropy NiCoMn solid solution alloys
journal, January 2019
- Mu, Sai; Yin, J.; Samolyuk, G. D.
- Physical Review Materials, Vol. 3, Issue 1
Hidden Mn magnetic-moment disorder and its influence on the physical properties of medium-entropy NiCoMn solid solution alloys
text, January 2019
- Mu, Sai; Yin, J.; Samolyuk, G. D.
- Universität Regensburg
Extreme Fermi surface smearing in a maximally disordered concentrated solid solution
text, January 2020
- Robarts, Hannah C.; Millichamp, Thomas E.; Lagos, Daniel A.
- arXiv
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