Electronic structure and generalized stacking fault energy of CuZr-X (X=Al, Fe, Ni and Zn) intermetallic compounds by first-principles calculations

CuZr intermetallic has attracted wide attention because it exhibits a reversible martensitic transformation above 100 degrees C and could expand the application field of high temperature shape memory alloys. The relationship between the stacking fault energy (SFE) and conductivity of CuZr with different alloying elements (Al, Fe, Ni and Zn) is investigated by first-principles calculations. For < 001 > slipping direction, the values of unstable SFE for different alloys are predicted and conclude that adding Ni or Fe atom decreases SFE and improves the ductility. Moreover, the addition of Ni atom reduces the unstable SFE of CuZr even by 50%. Meanwhile, both CuZr-Ni and CuZr-Fe have larger conductivity than CuZr, CuZr-Zn and CuZr-Al. Consequently, the lower the unstable SFE of alloy, the better the conductivity. In this way, we can obtain CuZr-Ni or CuZr-Fe with good toughness and conductivity, which has potential applications to manufacture antennas and parabolic radars in aerospace.