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Title: First-principles investigation of structural and magnetic disorder in CuNiMnAl and CuNiMnSn Heusler alloys

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:
 [1] ;  [2] ;  [3] ;  [4] ;  [1]
  1. Harvey Mudd College, Claremont, CA (United States)
  2. The Boeing Co., Seattle, WA (United States)
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of California, Berkeley, CA (United States)
  4. UNSW Australia, Sydney, NSW (Australia)
Publication Date:
Report Number(s):
LLNL-JRNL-693046
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1702702
Grant/Contract Number:
AC52-07NA27344
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)
Research Org:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE
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
OSTI Identifier:
1389966
Alternate Identifier(s):
OSTI ID: 1338857

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., 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. doi:10.1103/PhysRevB.95.024108.
Aron-Dine, S., Pomrehn, G. S., Pribram-Jones, A., Laws, K. J., and Bassman, L.. 2017. "First-principles investigation of structural and magnetic disorder in CuNiMnAl and CuNiMnSn Heusler alloys". United States. doi: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 = {2017},
month = {1}
}

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

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996