First-principles investigation of structural and magnetic disorder in CuNiMnAl and CuNiMnSn Heusler alloys [electronic resource].
- Published
- Washington, D.C. : United States. Dept. of Energy, 2017.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy - Physical Description
- Article numbers 024,108 : digital, PDF file
- Additional Creators
- Lawrence Berkeley National Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information
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- Free-to-read Unrestricted online access
- Summary
- 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.
- Report Numbers
- E 1.99:llnl-jrnl--693046
llnl-jrnl--693046 - Subject(s)
- Note
- Published through SciTech Connect.
01/10/2017.
"llnl-jrnl--693046"
Physical Review B 95 2 ISSN 2469-9950; PRBMDO AM
S. Aron-Dine; G. S. Pomrehn; A. Pribram-Jones; K. J. Laws; L. Bassman. - Funding Information
- AC52-07NA27344
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