First-principles investigation of structural and magnetic disorder in CuNiMnAl and CuNiMnSn Heusler alloys
Abstract
Two quaternary Heusler alloys, equiatomic CuNiMnAl and CuNiMnSn, are studied using density functional theory to understand their tendency for atomic disorder on the lattice and the magnetic effects of disorder. Disordered structures with antisite defects of atoms of the same and different sublattices are considered, with the level of atomic disorder ranging from 3% to 25%. Formation energies and magnetic moments are calculated relative to the ordered ground state and combined with a simple thermodynamical model to estimate temperature effects. We predict the relative levels of disordering in the two equiatomic alloys with good correlation to experimental x-ray diffraction results. In conclusion, the effect of swaps involving Mn is also discussed.
- Authors:
-
- Harvey Mudd College, Claremont, CA (United States)
- The Boeing Co., Seattle, WA (United States)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of California, Berkeley, CA (United States)
- UNSW Australia, Sydney, NSW (Australia)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1389966
- Alternate Identifier(s):
- OSTI ID: 1338857
- Report Number(s):
- LLNL-JRNL-693046
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1702702
- Grant/Contract Number:
- AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 95; Journal Issue: 2; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
Citation Formats
Aron-Dine, S., Pomrehn, G. S., Pribram-Jones, A., Laws, K. J., and Bassman, L. First-principles investigation of structural and magnetic disorder in CuNiMnAl and CuNiMnSn Heusler alloys. United States: N. p., 2017.
Web. doi:10.1103/PhysRevB.95.024108.
Aron-Dine, S., Pomrehn, G. S., Pribram-Jones, A., Laws, K. J., & Bassman, L. First-principles investigation of structural and magnetic disorder in CuNiMnAl and CuNiMnSn Heusler alloys. United States. https://doi.org/10.1103/PhysRevB.95.024108
Aron-Dine, S., Pomrehn, G. S., Pribram-Jones, A., Laws, K. J., and Bassman, L. Tue .
"First-principles investigation of structural and magnetic disorder in CuNiMnAl and CuNiMnSn Heusler alloys". United States. https://doi.org/10.1103/PhysRevB.95.024108. https://www.osti.gov/servlets/purl/1389966.
@article{osti_1389966,
title = {First-principles investigation of structural and magnetic disorder in CuNiMnAl and CuNiMnSn Heusler alloys},
author = {Aron-Dine, S. and Pomrehn, G. S. and Pribram-Jones, A. and Laws, K. J. and Bassman, L.},
abstractNote = {Two quaternary Heusler alloys, equiatomic CuNiMnAl and CuNiMnSn, are studied using density functional theory to understand their tendency for atomic disorder on the lattice and the magnetic effects of disorder. Disordered structures with antisite defects of atoms of the same and different sublattices are considered, with the level of atomic disorder ranging from 3% to 25%. Formation energies and magnetic moments are calculated relative to the ordered ground state and combined with a simple thermodynamical model to estimate temperature effects. We predict the relative levels of disordering in the two equiatomic alloys with good correlation to experimental x-ray diffraction results. In conclusion, the effect of swaps involving Mn is also discussed.},
doi = {10.1103/PhysRevB.95.024108},
journal = {Physical Review B},
number = 2,
volume = 95,
place = {United States},
year = {Tue Jan 10 00:00:00 EST 2017},
month = {Tue Jan 10 00:00:00 EST 2017}
}
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