Superconducting ultraincompressible hard cubic Re4C
Superconducting ultraincompressible hard cubic Re4C
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DOI：
10.1016/j.commatsci.2010.11.028
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发表时间：
2011-03
影响因子：
3.3
通讯作者：
Zhisheng Zhao;Lifang Xu;Li-Min Wang;Bo Xu;Meng Wang;Zhongyuan Liu;Julong He
中科院分区：
文献类型：
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作者：
Zhisheng Zhao;Lifang Xu;Li-Min Wang;Bo Xu;Meng Wang;Zhongyuan Liu;Julong He
据报道，合成的立方碳化Re是岩盐结构的REC(氯化钠-Re)。然而，我们的计算表明，NaCl-Rec不仅具有比实验中发现的更大的晶格参数，而且在基态下也是力学不稳定的。为了确定最优的结构，我们考虑了不同原子化学计量比的Re碳化物。根据实验数据，确定了一种稳定的Fe4N结构的Re4C(Fe4N-Re4C)，用于合成超导、超不可压缩和坚硬的立方碳化Re。
A synthesized cubic rhenium carbide has been reported to be rock salt structured ReC (NaCl–ReC). However, our calculations indicate that not only does NaCl–ReC have larger lattice parameters than those found in experiments, it is also mechanically unstable at the ground state. In order to determine the optimal structure, rhenium carbides with different atomic stoichiometries are considered. According to the experimental data, a stable Fe4N structured Re4C (Fe4N–Re4C) for synthesized cubic rhenium carbide that is superconducting, ultraincompressible and hard is determined.