Abstract
Based on first-principles calculation, the mechanism of optimal pre-deformation temperature (Ms+30) for NiTiNb alloy was characterized and analyzed by several parameters, such as crystal constant, cohesive energy and the elastic constants. Simulation results showed that the shear modulus c′ and c44 of matrix NiTi phase was softened at 208K. At the same time, its cohesive energy obtained its local maximum value, which was originated from the easy transition ability of valence electrons in d orbital. In other words, the matrix NiTi phase was instable only when the pre-deformed temperature was not only for Ms but also to 208K (Ms+30K).
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