Novel superhard boron-rich nitrides under pressure

高压下新型超硬富硼氮化物

摘要

富硼化合物通常为潜在的超硬材料, 尽管之前的研究提出了 不同晶型的BN超硬材料, 但尚未发现超硬的富硼氮化物. 本文采用 基于粒子群优化算法的结构预测方法, 结合第一性原理计算, 对富 硼氮化物在压力下的稳定成分及结构进行系统研究. 结果表明, 在 B4 N、B6 N和B8 N中, 硼原子都能够形成B 12 二十面体. 在0–20 GPa压 力范围内, B6 N是热力学稳定的, 而B4 N和B8 N是亚稳的. 电子性质 计算表明, 预测的Cmca B6 N和Immm B6 N为半导体, 其他均为金属. 声子和弹性常数计算表明, 所有预测结构都具有动力学稳定性和 机械稳定性. 值得关注的是, B4 N和B6 N的维氏硬度分别为45和 42 GPa, 表明其为潜在的超硬材料. 此研究丰富了B-N体系相图, 并 为实验上探索超硬材料提供了丰富的理论指导.

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Acknowledgements

This work was supported by the Fostering Program of Major Research Plan of the National Natural Science Foundation of China (91963115), the National Key R&D Program of China (2018YFA0703400), the National Natural Science Foundation of China (51732010), and the PhD Foundation by Yanshan University (B970). Bergara A acknowledges financial support from the Spanish Ministry of Economy and Competitiveness (FIS2016-76617-P) and the Department of Education, Universities and Research of the Basque Government and the University of the Basque Country (IT756-13).

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Contributions

Gao G conceived the project and wrote the paper. Wang L, Sun R, Liu W, Liang X and Yuan Z performed the calculations. All the authors analyzed the data, discussed the results and commented on the manuscript.

Corresponding author

Correspondence to Guoying Gao 高国英.

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The authors declare that they have no conflict of interest.

Supplementary information

Experimental details and supporting data are available in the online version of the paper.

Linyan Wang is a PhD candidate at the College of Materials Science and Engineering, Yanshan University. Her research interest focuses on theoretical design and experimental synthesis of novel metastable materials under high pressure and high temperature.

Guoying Gao is a professor at the College of Materials Science and Engineering, Yanshan University. She received her PhD degree from Jilin University in 2011. Her research interest focuses on theoretical design and experimental synthesis of novel metastable materials under high pressure and high temperature.

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Wang, L., Sun, R., Liu, W. et al. Novel superhard boron-rich nitrides under pressure. Sci. China Mater. 63, 2358–2364 (2020). https://doi.org/10.1007/s40843-020-1388-1

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