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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]
Copyright of Chinese Physics B is the property of IOP Publishing and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
FullText Text:
  Availability: 0
Header DbId: egs
DbLabel: Engineering Source
An: 193596833
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
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  Label: Title
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  Data: Structural stability and mechanical properties of TiB<subscript>6</subscript>: A CALYPSO-guided exploration for superhard applications.
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  Data: <searchLink fieldCode="AR" term="%22Sun%2C+Bo%22">Sun, Bo</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zou%2C+Yutong%22">Zou, Yutong</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wang%2C+Tao%22">Wang, Tao</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wang%2C+Yujia%22">Wang, Yujia</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Liu%2C+Jinyu%22">Liu, Jinyu</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Gao%2C+Lili%22">Gao, Lili</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhang%2C+Meiguang%22">Zhang, Meiguang</searchLink><relatesTo>2</relatesTo> (AUTHOR)<i> zhmgbj@126.com</i><br /><searchLink fieldCode="AR" term="%22Zhang%2C+Miao%22">Zhang, Miao</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> zhangmiaolmc@126.com</i>
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  Data: <searchLink fieldCode="JN" term="%22Chinese+Physics+B%22">Chinese Physics B</searchLink>. 2026, Vol. 35 Issue 5, p1-8. 8p.
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  Data: <searchLink fieldCode="DE" term="%22Crystal+structure%22">Crystal structure</searchLink><br /><searchLink fieldCode="DE" term="%22Vickers+hardness%22">Vickers hardness</searchLink><br /><searchLink fieldCode="DE" term="%22High+pressure+%28Science%29%22">High pressure (Science)</searchLink><br /><searchLink fieldCode="DE" term="%22Mechanical+behavior+of+materials%22">Mechanical behavior of materials</searchLink><br /><searchLink fieldCode="DE" term="%22Hard+materials%22">Hard materials</searchLink><br /><searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: 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]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Chinese Physics B is the property of IOP Publishing and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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        Value: 10.1088/1674-1056/adfb59
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      – Code: eng
        Text: English
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        PageCount: 8
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    Subjects:
      – SubjectFull: Crystal structure
        Type: general
      – SubjectFull: Vickers hardness
        Type: general
      – SubjectFull: High pressure (Science)
        Type: general
      – SubjectFull: Mechanical behavior of materials
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      – SubjectFull: Hard materials
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      – SubjectFull: Ab-initio calculations
        Type: general
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      – TitleFull: Structural stability and mechanical properties of TiB6: A CALYPSO-guided exploration for superhard applications.
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            NameFull: Sun, Bo
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            – D: 01
              M: 05
              Text: 2026
              Type: published
              Y: 2026
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