Tunnel-structured LiB5C5 with superhard and superconducting properties
Xiao Tang, Shuai Duan, Yangfan Cui, Yunxian Liu, Xin Chen, Yongsheng Zhang, Xiaobing Liu
DOI 10.1103/PhysRevB.111.174521 · Physical Review B
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Abstract
Ternary metal boron carbides represent a fascinating class of materials that have attracted significant interest in materials science due to their unique combination of excellent electrically conductive and mechanical properties. The strong boron-carbon covalent framework within these compounds is a critical factor underlying their desirable characteristics. In this study, we have successfully predicted a series of low-enthalpy superconducting phases in Li-B-C systems using a particle swarm optimization algorithm in combination with first-principles calculations, including Imm2-LiB5C5, Pba2-LiB6C4, Cc−LiB7C3 and P2/m−LiB8C2. Strikingly, Imm2-LiB5C5 demonstrates remarkable superconductivity that can be sustained at atmospheric pressure, with a relatively high critical temperature (Tc) of 33.8 K. This phenomenon arises from the strong sp3 hybridization in the B-C tunnel sublattice, as well as the nested Fermi surface and phonon softening associated with the vibrations of lithium atoms within the channels. Furthermore, Imm2-LiB5C5 exhibits excellent mechanical properties, with a high hardness value of 49.3 GPa attributed to the presence of the covalent B-C framework, indicating its potential applications as a superhard and superconducting material under specific conditions. This work opens avenues for the discovery of superconductors at ambient pressure within covalent B-C based materials.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 280 | 210 GPa | unknown |
| YH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 305 | 250 GPa | unknown |
| H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 203 | 200 GPa | unknown |
| Li2MgH16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 277 | 260 GPa | unknown |
| MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 39 | Pressure unresolved | unknown |
| SrB3C3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 22 | 23 GPa | unknown |
| SrB3C3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 31 | Pressure unresolved | unknown |
| Li0.5BC Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 100 | Pressure unresolved | unknown |
| Li2B3C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 36.8 | Pressure not reported | unknown |
| Li4B5C3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 16.8 | Pressure not reported | unknown |
| Li3B4C2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 53.8 | Pressure not reported | unknown |
| LiB2C2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 125 | Pressure not reported | unknown |
| LiBC3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 40 | Pressure not reported | unknown |
| LiB5C5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 33.8 | Pressure unresolved | unknown |
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