Abstract CuZr intermetallic has attracted wide attention because it exhibits a reversible martensitic transformation above 100 °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 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.

中文翻译：

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CuZr-X（X=Al、Fe、Ni和Zn）金属间化合物的电子结构和广义层错能的第一性原理计算

摘要 CuZr金属间化合物在100°C以上表现出可逆的马氏体相变，拓展了高温形状记忆合金的应用领域，受到了广泛的关注。通过第一性原理计算研究了具有不同合金元素（Al、Fe、Ni 和 Zn）的 CuZr 的堆垛层错能 (SFE) 和电导率之间的关系。对于滑移方向，预测了不同合金的不稳定 SFE 值，并得出结论，添加 Ni 或 Fe 原子会降低 SFE 并提高延展性。此外，Ni 原子的加入使 CuZr 的不稳定 SFE 降低了 50%。同时，CuZr-Ni 和 CuZr-Fe 都具有比 CuZr、CuZr-Zn 和 CuZr-Al 更大的电导率。因此，合金的不稳定 SFE 越低，导电性越好。这样，