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Using the exact muffin-tin orbitals method in conjunction with the coherent potential approximation, we study the site preference of transition metal impurities X (X = Sc, Ti, V, Cr, W, Re, Co) in B2 NiAl and their effect on its elastic properties. Analyzing interatomic bonding of NiAl-X alloys and elastic characteristics evaluated from the elastic constants C-11, C-12, and C-44, we predict that the addition of W, V, Ti, and Re atoms could yield improved ductility for B2 NiAl-X alloys without significant changes in the macroscopic elastic moduli.Funding Agencies|Russian Foundation for Basic Research|10-02-00-194a|Swedish Research Council|621-2011-4426|Swedish Foundation for Strategic Research|SRL 10-0026|Ministry of Education and Science of the Russian Federation|

physical review b

Site preference and effect of alloying on elastic properties of ternary<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>B</mml:mi></mml:math>2 NiAl-based alloys

Site preference and effect of alloying on elastic properties of ternaryB2 NiAl-based alloys