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Structural stability and mechanical properties of TiB6: A CALYPSO-guided exploration for superhard applications.

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Title: Structural stability and mechanical properties of TiB6: A CALYPSO-guided exploration for superhard applications.
Authors: Sun, Bo1 (AUTHOR), Zou, Yutong1 (AUTHOR), Wang, Tao1 (AUTHOR), Wang, Yujia1 (AUTHOR), Liu, Jinyu1 (AUTHOR), Gao, Lili1 (AUTHOR), Zhang, Meiguang2 (AUTHOR) zhmgbj@126.com, Zhang, Miao1 (AUTHOR) zhangmiaolmc@126.com
Source: Chinese Physics B. 2026, Vol. 35 Issue 5, p1-8. 8p.
Subjects: Crystal structure, Vickers hardness, High pressure (Science), Mechanical behavior of materials, Hard materials, Ab-initio calculations
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 - Amm 2-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. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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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 - Amm 2-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. [ABSTRACT FROM AUTHOR]
ISSN:16741056
DOI:10.1088/1674-1056/adfb59