寻找具有延性的超导 Heusler X2YZ 化合物
Searching for ductile superconducting Heusler X2YZ compounds
AI总结：
该研究结合从头算与可解释机器学习，系统筛选立方全 Heusler 化合物的超导及弹性质，发现8种 Tc 高于10 K且可能高延性的候选材料。
摘要：
Heusler 化合物因其大量对技术应用具有重要意义的有趣性质，一直吸引着研究人员的广泛关注。它们是具有延性的金属间化合物，并且其中一些已被发现具有超导性。基于这一点，我们对立方（全）Heusler 家族的超导和弹性质开展了广泛研究。从热力学稳定的化合物出发，我们采用从头算方法计算声子谱、电子-声子耦合、超导临界温度和弹性张量。通过分析这些性质的统计分布，并将其与反钙钛矿化合物进行比较，我们识别出一些应当为所有常规超导体所共有的普遍行为，而其他行为则被证明是该材料家族所特有的。所得数据用于训练可解释且具有预测能力的机器学习模型，这些模型被用来扩展我们关于 Heusler 化合物超导性的认识，并为我们的结果提供解释。总体而言，我们共发现 8 种临界温度高于 10 K 的假想材料，而该家族目前的纪录为 Tc = 4.7 K，可与之形成对比。此外，我们预计这些材料中的大多数具有很高的延性，使其成为制造超导磁体所用线材和带材的潜在候选材料。
英文摘要：
Heusler compounds have always attracted a great deal of attention from researchers thanks to a wealth of interesting properties for technological applications. They are intermetallic ductile compounds, and some of them have been found to be superconducting. With this in mind, we perform an extensive study of the superconducting and elastic properties of the cubic (full-)Heusler family. Starting from thermodynamically stable compounds, we use ab initio methods for the calculation of the phonon spectra, electron-phonon couplings, superconducting critical temperatures and elastic tensors. By analyzing the statistical distributions of these properties and comparing them to anti-perovskites we recognize universal behaviors that should be common to all conventional superconductors while others turn out to be specific to the material family. The resulting data is used to train interpretable and predictive machine learning models, that are used to extend our knowledge of superconductivity in Heuslers and to provide an interpretation of our results. In total, we discover a total of 8 hypothetical materials with critical temperatures above 10 K, to be compared with the current record of Tc = 4.7 K in this family. Furthermore, we expect most of these materials to be highly ductile, making them potential candidates for the manufacture of wires and tapes for superconducting magnets.
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