Atomic modelling of Co, Cr, Fe, antisite atoms and vacancies in B2–NiAl

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

“…Also, we deal with site preference in NiAl-X alloys. It has been studied earlier by means of experimental [7][8][9][10][11][12][13][14] and theoretical methods, [15][16][17][18][19] and the results seem to be controversial. For example, the thermal conductivity measurement suggested that V, Nb, Ta, Mo, Fe, Ru, Co, and Pt atoms preferentially substitute for the Ni sublattice, but Cr and Cu atoms substitute for both Ni and Al sites.…”

Modelling of defects and amorphisation by ball milling of γ-TiAl

“…Our choice of the definition of the formation energy of the crystal with defect estimates the amount of energy needed to form a crystalline state from constituents, which are in base crystalline state not necessarily similar to the product structure [13]. The formation energies E a i or E a;b i;j of a single or pair of defects, respectively, are labelled by a, b ¼ Ti, Al sublattices and i, j type of defect on a respective sublattice site.…”

First-principles study of NiAl alloyed with Co

“…The results showed that Co substitute for a Ni site. Theoretical evaluations of the site preference of Co have been conducted by many researchers [8][9][10][11][12][13]. They get the same conclusion that Co has a consistent preference for the Ni sublattice.…”