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

Aron-Dine, S.; Pomrehn, G. S.; Pribram-Jones, A.; Laws, K. J.; Bassman, L.

doi:10.1103/PhysRevB.95.024108

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

Journal Article · Tue Jan 10 00:00:00 EST 2017 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.95.024108· OSTI ID:1389966

Aron-Dine, S. ^[1]; Pomrehn, G. S. ^[2]; Pribram-Jones, A. ^[3]; Laws, K. J. ^[4]; Bassman, L. ^[1]

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)

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.

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Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1389966

Alternate ID(s):: OSTI ID: 1338857

Report Number(s):: LLNL-JRNL-693046; PRBMDO; TRN: US1702702

Journal Information:: Physical Review B, Vol. 95, Issue 2; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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