Nanocalorimetry and ab initio study of ternary elements in CuZr-based shape memory alloy

Abstract We present a computational-experimental study on the ternary alloying effect of CuZr-based shape memory alloy. The transformation behavior, including crystallization, martensite-austenite transformation temperature and hysteresis of Cu-Zr-X (X = Ni, Co, Hf) thin-film samples were investigated by nanocalorimetry. We used ab initio simulations to determine the B2-Cm transformation pathway, evaluate the lattice parameters, the relative phase stability, and the twin boundary energy as a function of composition. Experimental results show that alloying with Ni or Co reduces the hysteresis of the martensitic transformation, while Hf increases it. These observations are in agreement with the trend of the middle eigenvalue of the martensitic transformation matrix. The energy difference between the pure phases obtained from simulations suggests that both Co and Ni stabilize martensite against austenite. However, experiments show that Co decreases transformation temperature, while Ni increases it. We attribute this observation to the larger twin boundary energy and strain energy in the Co-containing alloy. Our results indicate that ab initio simulations are a helpful tool in the development of new shape memory alloys, provided the energy terms associated with the fine twin structure of the martensite are taken into account.