Li Xue, Yong Xue, Wu Min, Lu Siyu, Liu Hanyu, Meng Sheng, Tse John S, Li Yinwei
State Key Laboratory of Superhard Materials & Innovation Center for Computational Physics Methods and Software, College of Physics , Jilin University , Changchun , Jilin 130012 , China.
College of Chemistry and Molecular Engineering , Zhengzhou University , 100 Kexue Road , Zhengzhou 450001 , China.
J Phys Chem Lett. 2019 May 16;10(10):2554-2560. doi: 10.1021/acs.jpclett.9b00619. Epub 2019 May 6.
The search for hard superconductive materials has attracted a great deal of attention due to their fundamentally interesting properties and potentially practical applications. Here we predict a new class of materials based on sodalite-like BN frameworks, X(BN), where X = Al, Si, Cl, etc. Our simulations reveal that these materials could achieve high superconducting critical temperatures ( T) and high hardness. Electron-phonon calculations indicate that T of these compounds varies with the doping element. For example, the superconducting T of sodalite-like Al(BN) is predicted to reach ∼47 K, which is higher than that in the renowned MgB (39 K). This phase and a series of other sodalite-based superconductors are predicted to be metastable phases but are dynamically stable as well. These doped sodalite-based structures are likely to become recoverable as potentially useful superconductors with high hardness. Our current results present a new strategy for searching for hard high- T materials.
对硬超导材料的探索因其具有根本上有趣的性质和潜在的实际应用而备受关注。在此，我们预测了一类基于类方钠石BN框架X(BN)的新型材料，其中X = Al、Si、Cl等。我们的模拟表明，这些材料可以实现高超导临界温度（Tc）和高硬度。电子-声子计算表明，这些化合物的Tc随掺杂元素而变化。例如，类方钠石Al(BN)的超导Tc预计达到约47 K，高于著名的MgB2（39 K）。该相以及一系列其他基于方钠石的超导体预计为亚稳相，但也是动态稳定的。这些掺杂的基于方钠石的结构很可能作为具有高硬度的潜在有用超导体而变得可恢复。我们目前的结果为寻找硬高温超导材料提供了一种新策略。
