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First-principle studies of the tendency towards segregation in Heusler alloys Ni2Mn1+xSb1-x with different atomic ordering
Russian version
DOI: 10.21883/PSS.2022.13.53976.11s
Erager K. R.1, Sokolovskiy V. V.1,2, Buchelnikov V. D.1,2
1Chelyabinsk State University, Chelyabinsk, Russia
2National University of Science and Technology MISiS, Moscow, Russia
Email: eragerk@rambler.ru
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Using ab initio calculations, the stability issues of a series of Heusler alloys Ni2Mn1+xSb1-x (x=0, 0.25, 0.5, 0.75, 1) with staggered and layer-by-layer ordering of Mn atoms are investigated. It is shown that compositions with an excess of Mn are stable with respect to decomposition into constituent elements and unstable with respect to decomposition into a two-phase system consisting of a ferromagnetic cubic L21-phase Ni2MnSb and an antiferromagnetic tetragonal L10-phase NiMn. Thus, all nonstoichiometric compositions in the austenite and martensitic phases, taking into account different magnetic and atomic ordering, tend to segregate. Stability of alloys is possible only in stoichiometric compositions (x=0 and 1). Keywords: Heusler alloys, ab initio calculations, segregation, phase stability.
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