Pressure-induced novel structure with graphene-like boron-layer in titanium monoboride

doi:10.1088/1674-1056/ac9222

Abstract The recent discovery of the novel boron-framework in boron-rich metal borides with complex structures and intriguing features under high pressure has stimulated the search into the unique boron-network in the metal monoborides or boron-deficient metal borides at high pressure. Herein, based on the particle swarm optimization algorithm combined with first-principles calculations, we thoroughly explored the structural evolution and properties of TiB up to 200 GPa. This material undergoes a pressure-induced phase transition of $Pnma$ $\to $ $Cmcm$ $\to $ $Pmmm$. Besides of two known phases $Pnma$ and $Cmcm$, an unexpected orthorhombic $Pmmm$ structure was predicted to be energetically favored in the pressure range of 110.88-200 GPa. Intriguingly, the B covalent network eventually evolved from a one-dimensional zigzag chain in $Pnma$-TiB and $Cmcm$-TiB to a graphene-like B-sheet in $Pmmm$-TiB. On the basis of the microscopic hardness model, the calculated hardness ($H_{\rm v}$) values of $Pnma$ at 1 atm, $Cmcm$ at 100 GPa, and $Pmmm$ at 140 GPa are 36.81 GPa, 25.17 GPa, and 15.36 GPa, respectively. Remarkably, analyses of the density of states, electron localization function and the crystal orbital Hamilton population (COHP) exhibit that the bonding nature in the three TiB structures can be considered as a combination of the B-B and Ti-B covalent interactions. Moreover, the high hardness and excellent mechanical properties of the three TiB polymorphs can be ascribed to the strong B-B and Ti-B covalent bonds.

Keywords: transition-metal boride high pressure first-principles phase transition

Received: 24 July 2022
Revised: 14 September 2022
Accepted manuscript online: 15 September 2022

PACS:	61.50.Ah	(Theory of crystal structure, crystal symmetry; calculations and modeling)
	61.50.Ks	(Crystallographic aspects of phase transformations; pressure effects)
	61.66.Fn	(Inorganic compounds)
	63.20.dk	(First-principles theory)

Fund: This work was supported by the National Natural Science Foundation of China (Grant No. 11804031), the Scientific Research Project of Education Department of Hubei Province, China (Grant No. Q20191301), Youth Science Foundation of Jiangxi Province, China (Grant No. 20171BAB211009), and Henan Province Key Research and Development and Promotion of Special Scientific and Technological Research Project (Grant No. 222102320283).

Corresponding Authors: Zhi-Yan Wu, Chuan-Zhao Zhang
E-mail: 2018010@htu.edu.cn;zcz19870517@163.com

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Yuan-Yuan Jin(金园园), Jin-Quan Zhang(张金权), Shan Ling(凌山), Yan-Qi Wang(王妍琪), Song Li(李松), Fang-Guang Kuang(匡芳光), Zhi-Yan Wu(武志燕), and Chuan-Zhao Zhang(张传钊) Pressure-induced novel structure with graphene-like boron-layer in titanium monoboride 2022 Chin. Phys. B 31 116104

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Pressure-induced novel structure with graphene-like boron-layer in titanium monoboride

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