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Structural stability and mechanical properties of TiB6: A CALYPSO-guided exploration for superhard applications |
| Bo Sun(孙博)1, Yutong Zou(邹雨桐)1, Tao Wang(王淘)1, Yujia Wang(王雨佳)1, Jinyu Liu(刘金禹)1, Lili Gao(高丽丽)1, Meiguang Zhang(张美光)2,†, and Miao Zhang(张淼)1,‡ |
1 Department of Physics, School of Sciences, Beihua University, Jilin 132013, China;
2 College of Physics and Optoelectronic Technology, Baoji University of Arts and Sciences, Baoji 721016, China |
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Abstract Titanium-boron (Ti-B) compounds exhibit great promise as superhard materials due to titanium's low atomic mass and abundant valence electrons. In this work, we systematically investigated the crystal structures of TiB6 under pressures ranging from 0-100 GPa using the CALYPSO algorithm combined with first-principles calculations. Phonon dispersion analysis and elastic-constant evaluations confirm the dynamic and mechanical stability of five predicted TiB6 structures. Notably, the α-Amm2-TiB6 structure was predicted to have a remarkable Vickers hardness of 56 GPa, as estimated by Chen's empirical model. All five structures are thermodynamically stable under ambient conditions, suggesting viable synthetic pathways. Their outstanding bulk moduli and ultrahigh hardness further classify them as potential incompressible and superhard materials. These theoretical insights lay a robust foundation for future experimental synthesis efforts.
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Received: 15 June 2025
Revised: 20 July 2025
Accepted manuscript online: 14 August 2025
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PACS:
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61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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61.50.Ks
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(Crystallographic aspects of phase transformations; pressure effects)
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61.66.Fn
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(Inorganic compounds)
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| Fund: This work was supported by the Scientific and Technological Research Project of the Jilin Provincial Education Department (Grant No. JJKH20240077KJ) and the Jilin Provincial Science and Technology Development Joint Fund Project (Grant No. YDZJ202201ZYTS581). |
Corresponding Authors:
Meiguang Zhang,E-mail:zhmgbj@126.com;Miao Zhang,E-mail:zhangmiaolmc@126.com
E-mail: zhmgbj@126.com;zhangmiaolmc@126.com
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Cite this article:
Bo Sun(孙博), Yutong Zou(邹雨桐), Tao Wang(王淘), Yujia Wang(王雨佳), Jinyu Liu(刘金禹), Lili Gao(高丽丽), Meiguang Zhang(张美光), and Miao Zhang(张淼) Structural stability and mechanical properties of TiB6: A CALYPSO-guided exploration for superhard applications 2026 Chin. Phys. B 35 056105
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