Hard and superconducting cubic boron phase via swarm-intelligence structural prediction driven by a machine-learning potential

• Published in: Physical review. B 2021-01, Vol.103 (2), p.024505, Article 024505
• Main Authors: Yang, Qiuping, Lv, Jian, Tong, Qunchao, Du, Xin, Wang, Yanchao, Zhang, Shoutao, Yang, Guochun, Bergara, Aitor, Ma, Yanming
• Format: Article
• Language: English
• Subjects: Allotropy; Borides; Boron; Boron compounds; Chemical bonds; Chemical properties; Critical temperature; Diamond pyramid hardness; Icosahedrons; Intelligence; Machine learning; Pressure; Shear strength; Superconductivity; Unit cell
• ISSN: 2469-9950; 2469-9969
• DOI: 10.1103/PhysRevB.103.024505

Boron is an intriguing element due to its electron deficiency and the ability to form multicenter bonds in allotropes and borides, exhibiting diversified structures, unique chemical bonds, and interesting properties. Using swarm-intelligence structural prediction driven by a machine learning potential, we identified a boron phase with a 24-atom cubic unit cell, called c − B24 , consisting of a B6 octahedron in addition to well-known B2 pairs and B12 icosahedra at ambient pressure. There appear unusual four-center-two-electron (4c-2e) bonds in the B12 icosahedron, originating from the peculiar bonding pattern between the B2 pair and B12 icosahedron, which is in sharp contrast with the 3c-2e and 2c-2e bonds in α − B12 . More interestingly, c − B24 is a metal with a superconducting critical temperature of 13.8 K at ambient pressure. The predicted Vickers hardness (23.1 GPa) indicates that c − B24 is a potential hard material. Notably, it also has a good shear/tensile resistance (48.9/29.3 GPa). Our work not only enriches the understanding of the chemical properties of boron, but also sparks efforts on trying to synthesize this particular compound, c − B24 .