超导在类似钻石的BC中15
Shicong Ding1, Li Zhu2, Xiaohua Zhang1
1State Key Laboratory of Metastable Materials Science & Technology and Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao 066004, China.
Inorganic chemistry
|September 25, 2024
概括
研究人员发现了一种新的类似钻石的碳化合物d-BC15,具有高温超导和超硬度. 这种材料在环境压力下显示了43.6K的临界温度,在使用兴奋剂时可能达到75K.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 计算化学计算化学
背景情况:
- 推进已知的化合物类的组成空间可以导致具有独特性质的新材料,以超导体的发现为例,如LaH10.
- 探索二进制系统是发现具有增强功能的新材料的关键策略.
研究的目的:
- 对二进制 B-C 系统进行全面的第一原则结构性搜索.
- 确定具有潜在超导和机械性能的新热力学稳定的碳化合物.
主要方法:
- 利用全面的第一原则结构性搜索来探索BC组合空间.
- 执行密度函数理论 (DFT) 计算,以预测结构性,电子性和机械性.
主要成果:
- 确定了一种类似钻石的碳化合物,d-BC15,它在热力学上优于合成的BC3和BC5.
- 在 d-BC15 中预测的异性质超导度,在环境压力下临界温度 (Tc) 为 43.6 K,超过麦克米伦极限.
- 由于费米水平的状态密度增加,在0.43%的孔兴奋剂下观察到的最大Tc约为75K.
- 确定了d-BC15的超硬特性,维克斯硬度为75 GPa,拉力 (72 GPa) 和剪切 (73 GPa) 应力高.
结论:
- 新发现的d-BC15表现出高温超导和超硬度的非凡组合.
- 这一发现为设计具有定制电子和机械性能的多功能材料提供了新的途径.
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