Abstract
NbRu has been considered as a potential high-temperature shape memory alloy due to its high martensitic transformation temperature, however, it has poor superelasticity and other shape memory properties, which limits its applications. In this paper, the effect of systematic substitution of Nb with Ti on the structural, thermodynamic, and elastic properties of supercell 2x2x2 B2 Ru50Nb50-xTix spanning the entire composition range (x = 0, 6.25, 12.50, 18.75, 25.00, 31.25, 37.50, 43.75, 50 at. %) is investigated using ab initio calculations. Elasticity results showed that the mechanical stability of the B2 phase improved with increasing Ti content, which could be associated with a decrease in transformation temperature. However, a suitable composition range within which Cʹ~0, resembling that of well-known TiNi, is identified. This predicts Ti addition to be effective in improving shape memory properties of B2 NbRu alloy.
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