skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on October 26, 2019

Title: Temperature dependent electronic transport in concentrated solid solutions of the 3 d -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 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 Nimore » 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 TC, the electronic parts of the thermal conductivities are close to each other in all alloys studied.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1];  [2];  [2];  [2]; ORCiD logo [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Ludwig-Maximilian-Univ., Muenchen (Germany)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
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. doi: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. doi:10.1103/PhysRevB.98.165141.
@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 = {2018},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on October 26, 2019
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990