1 Department of Physics, School of Sciences, Beihua University, Jilin 132013, China; 2 College of Physics and Electronic Information, Baicheng Normal University, Baicheng 137000, China
Abstract As an extreme physical condition, high pressure serves as a potent means to substantially modify the interatomic distances and bonding patterns within condensed matter, thereby enabling the macroscopic manipulation of material properties. We employed the CALYPSO method to predict the stable structures of RbBC across the pressure range from 0 GPa to 100 GPa and investigated its physical properties through first-principles calculations. Specially, we found four novel structures, namely, 6/mcm-, Amm2-, 1-, and 4/mmm-RbBC. Under pressure conditions, electronic structure calculations reveal that all of them exhibit metallic characteristics. The calculation results of formation enthalpy show that the 6/mcm structure can be synthesized within the pressure range of 0-40 GPa. Specially, the Amm2, , and 4/mmm structures can be synthesized above 4 GPa, 6 GPa, 10 GPa, respectively. Moreover, the estimated Vickers hardness value of 4/mmm-RbBC compound is 47 GPa, suggesting that it is a superhard material. Interestingly, this study uncovers the continuous transformation of the crystal structure of RbBC from a layered configuration to folded and tubular forms, ultimately attaining a stabilized cage-like structure under the pressure span of 0-100 GPa. The application of pressure offers a formidable impetus for the advancement and innovation in condensed matter physics, facilitating the exploration of novel states and functions of matter.
Fund: Project supported by the Jilin Provincial Science and Technology Development Joint Fund Project (Grant No. YDZJ202201ZYTS581). This work is also supported by the Scientific and Technological Research Project of Jilin Provincial Education Department (Grant No. JJKH20240077KJ).
Jinyu Liu(刘金禹), Ailing Liu(刘爱玲), Yujia Wang(王雨佳), Lili Gao(高丽丽), Xiangyi Luo(罗香怡), and Miao Zhang(张淼) Pressure-driven crystal structure evolution in RbB2C4 compounds 2025 Chin. Phys. B 34 046201
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