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Title: Uncovering electron scattering mechanisms in NiFeCoCrMn derived concentrated solid solution and high entropy alloys

Whilst it has long been known that disorder profoundly affects transport properties, recent measurements on a series of solid solution 3d-transition metal alloys reveal two orders of magnitude variations in the residual resistivity. Using ab initio methods, we demonstrate that, while the carrier density of all alloys is as high as in normal metals, the electron mean-free-path can vary from ~10 Å (strong scattering limit) to ~10 3 Å (weak scattering limit). Furthermore, we delineate the underlying electron scattering mechanisms responsible for this disparate behavior. While site-diagonal, spin dependent, potential scattering is always dominant, for alloys containing only Fe, Co, and Ni the majority-spin channel experiences negligible disorder scattering, thereby providing a short circuit, while for Cr/Mn containing alloys both spin channels experience strong disorder scattering due to an electron filling effect. Somewhat surprisingly, other scattering mechanisms—including displacement, or size effect, scattering which has been shown to strongly correlate with such diverse properties as yield strength—are found to be relatively weak in most cases.
Authors:
ORCiD logo [1] ; ORCiD logo [1] ;  [2] ;  [1] ;  [1] ;  [2] ;  [2] ; ORCiD logo [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Ludwig-Maximilians-Univ., München (Germany)
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
npj Computational Materials
Additional Journal Information:
Journal Volume: 5; Journal Issue: 1; Journal ID: ISSN 2057-3960
Publisher:
Nature Publishing Group
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)
Country of Publication:
United States
Language:
English
OSTI Identifier:
1506815

Mu, Sai, Samolyuk, German D., Wimmer, Sebastian, Troparevsky, Maria C., Khan, Suffian N., Mankovsky, Sergiy, Ebert, Hubert, and Stocks, George M.. Uncovering electron scattering mechanisms in NiFeCoCrMn derived concentrated solid solution and high entropy alloys. United States: N. p., Web. doi:10.1038/s41524-018-0138-z.
Mu, Sai, Samolyuk, German D., Wimmer, Sebastian, Troparevsky, Maria C., Khan, Suffian N., Mankovsky, Sergiy, Ebert, Hubert, & Stocks, George M.. Uncovering electron scattering mechanisms in NiFeCoCrMn derived concentrated solid solution and high entropy alloys. United States. doi:10.1038/s41524-018-0138-z.
Mu, Sai, Samolyuk, German D., Wimmer, Sebastian, Troparevsky, Maria C., Khan, Suffian N., Mankovsky, Sergiy, Ebert, Hubert, and Stocks, George M.. 2019. "Uncovering electron scattering mechanisms in NiFeCoCrMn derived concentrated solid solution and high entropy alloys". United States. doi:10.1038/s41524-018-0138-z. https://www.osti.gov/servlets/purl/1506815.
@article{osti_1506815,
title = {Uncovering electron scattering mechanisms in NiFeCoCrMn derived concentrated solid solution and high entropy alloys},
author = {Mu, Sai and Samolyuk, German D. and Wimmer, Sebastian and Troparevsky, Maria C. and Khan, Suffian N. and Mankovsky, Sergiy and Ebert, Hubert and Stocks, George M.},
abstractNote = {Whilst it has long been known that disorder profoundly affects transport properties, recent measurements on a series of solid solution 3d-transition metal alloys reveal two orders of magnitude variations in the residual resistivity. Using ab initio methods, we demonstrate that, while the carrier density of all alloys is as high as in normal metals, the electron mean-free-path can vary from ~10 Å (strong scattering limit) to ~103 Å (weak scattering limit). Furthermore, we delineate the underlying electron scattering mechanisms responsible for this disparate behavior. While site-diagonal, spin dependent, potential scattering is always dominant, for alloys containing only Fe, Co, and Ni the majority-spin channel experiences negligible disorder scattering, thereby providing a short circuit, while for Cr/Mn containing alloys both spin channels experience strong disorder scattering due to an electron filling effect. Somewhat surprisingly, other scattering mechanisms—including displacement, or size effect, scattering which has been shown to strongly correlate with such diverse properties as yield strength—are found to be relatively weak in most cases.},
doi = {10.1038/s41524-018-0138-z},
journal = {npj Computational Materials},
number = 1,
volume = 5,
place = {United States},
year = {2019},
month = {1}
}

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