Site preference and elastic properties of Fe-, Co-, and Cu- doped Ni(2)MnGa shape memory alloys from first principles
2011 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, no 2, 024206- p.Article in journal (Refereed) Published
The site preference and elastic properties of Fe-, Co-, and Cu-doped Ni(2)MnGa alloys are investigated by using the first-principles exact muffin-tin orbital method in combination with coherent-potential approximation. It is shown that Fe atom prefers to occupy the Mn and Ni sublattices even in Ga-deficient alloys; Co has strong tendency to occupy the Ni sublattice in all types of alloys; Cu atoms always occupy the sublattice of the host elements in deficiency. For most of the alloys with stable site occupations, both the electron density n and the shear modulus C' can be considered as predictors of the composition dependence of the martensitic transition temperature T(M) of the alloys. The physics underlying the composition-dependent C' are discussed based on the calculated density of states.
Place, publisher, year, edition, pages
2011. Vol. 84, no 2, 024206- p.
IdentifiersURN: urn:nbn:se:uu:diva-156621DOI: 10.1103/PhysRevB.84.024206ISI: 000292599600002OAI: oai:DiVA.org:uu-156621DiVA: diva2:432783