View in EDS

Investigation into the Electronic, Elastic, and Thermal Properties of M23B6 (M = Fe, Co, and Ni) Borides.

Saved in:
Bibliographic Details
Title: Investigation into the Electronic, Elastic, and Thermal Properties of M23B6 (M = Fe, Co, and Ni) Borides.
Authors: Liu, Yuting1,2 (AUTHOR), Ma, Lishi1,2 (AUTHOR) lsma@kust.edu.cn, Duan, Yonghua1,2 (AUTHOR) duanyh@kust.edu.cn, Su, Lin1,3 (AUTHOR) shppmt@163.com, Su, Linhui1,3 (AUTHOR), Li, Shunbin4 (AUTHOR) 402078973@qq.com
Source: Journal of Electronic Materials. May2026, Vol. 55 Issue 5, p4099-4113. 15p.
Subjects: Borides, Electronic structure, Elasticity, Ab-initio calculations, Anisotropy, Thermal conductivity, Mechanical behavior of materials, Thermal properties
Abstract: In this work, we investigated the structural, electronic, mechanical, and thermal properties of cubic M23B6 (M = Fe, Co, Ni) borides using first-principles calculations. All compounds, crystallizing in the Fm3̅m space group, exhibit good agreement with existing experimental and theoretical lattice parameters. Thermodynamically, Co23B6 shows the strongest stability, evidenced by its more negative formation enthalpy and binding energy, alongside dynamic stability confirmed by phonon dispersion. Electronic structure calculations reveal a pronounced charge transfer from the metal atoms to boron, with Co23B6 possessing the shortest metal–boron bonds and the highest hardness. Elastic property assessment shows that Fe23B6 exhibits the most significant elastic anisotropy, whereas Co23B6 and Ni23B6 are comparatively isotropic. Analysis of the thermal properties indicates that Co23B6 has the highest Debye temperature and the largest lattice thermal conductivity; the thermal conductivity of all three borides gradually decreases with increasing temperature, while the sound velocity distribution displays clear anisotropy. These findings provide valuable guidance for designing high-performance boride-based materials in mechanical and thermal applications. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Electronic Materials is the property of Springer Nature 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: 192873892
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: Investigation into the Electronic, Elastic, and Thermal Properties of M<subscript>23</subscript>B<subscript>6</subscript> (M = Fe, Co, and Ni) Borides.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Liu%2C+Yuting%22">Liu, Yuting</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ma%2C+Lishi%22">Ma, Lishi</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> lsma@kust.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Duan%2C+Yonghua%22">Duan, Yonghua</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> duanyh@kust.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Su%2C+Lin%22">Su, Lin</searchLink><relatesTo>1,3</relatesTo> (AUTHOR)<i> shppmt@163.com</i><br /><searchLink fieldCode="AR" term="%22Su%2C+Linhui%22">Su, Linhui</searchLink><relatesTo>1,3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Li%2C+Shunbin%22">Li, Shunbin</searchLink><relatesTo>4</relatesTo> (AUTHOR)<i> 402078973@qq.com</i>
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%22Journal+of+Electronic+Materials%22">Journal of Electronic Materials</searchLink>. May2026, Vol. 55 Issue 5, p4099-4113. 15p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Borides%22">Borides</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Elasticity%22">Elasticity</searchLink><br /><searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink><br /><searchLink fieldCode="DE" term="%22Anisotropy%22">Anisotropy</searchLink><br /><searchLink fieldCode="DE" term="%22Thermal+conductivity%22">Thermal conductivity</searchLink><br /><searchLink fieldCode="DE" term="%22Mechanical+behavior+of+materials%22">Mechanical behavior of materials</searchLink><br /><searchLink fieldCode="DE" term="%22Thermal+properties%22">Thermal properties</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: In this work, we investigated the structural, electronic, mechanical, and thermal properties of cubic M23B6 (M = Fe, Co, Ni) borides using first-principles calculations. All compounds, crystallizing in the Fm3̅m space group, exhibit good agreement with existing experimental and theoretical lattice parameters. Thermodynamically, Co23B6 shows the strongest stability, evidenced by its more negative formation enthalpy and binding energy, alongside dynamic stability confirmed by phonon dispersion. Electronic structure calculations reveal a pronounced charge transfer from the metal atoms to boron, with Co23B6 possessing the shortest metal–boron bonds and the highest hardness. Elastic property assessment shows that Fe23B6 exhibits the most significant elastic anisotropy, whereas Co23B6 and Ni23B6 are comparatively isotropic. Analysis of the thermal properties indicates that Co23B6 has the highest Debye temperature and the largest lattice thermal conductivity; the thermal conductivity of all three borides gradually decreases with increasing temperature, while the sound velocity distribution displays clear anisotropy. These findings provide valuable guidance for designing high-performance boride-based materials in mechanical and thermal applications. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Electronic Materials is the property of Springer Nature 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.)
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=192873892
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1007/s11664-025-12601-3
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 15
        StartPage: 4099
    Subjects:
      – SubjectFull: Borides
        Type: general
      – SubjectFull: Electronic structure
        Type: general
      – SubjectFull: Elasticity
        Type: general
      – SubjectFull: Ab-initio calculations
        Type: general
      – SubjectFull: Anisotropy
        Type: general
      – SubjectFull: Thermal conductivity
        Type: general
      – SubjectFull: Mechanical behavior of materials
        Type: general
      – SubjectFull: Thermal properties
        Type: general
    Titles:
      – TitleFull: Investigation into the Electronic, Elastic, and Thermal Properties of M23B6 (M = Fe, Co, and Ni) Borides.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Liu, Yuting
      – PersonEntity:
          Name:
            NameFull: Ma, Lishi
      – PersonEntity:
          Name:
            NameFull: Duan, Yonghua
      – PersonEntity:
          Name:
            NameFull: Su, Lin
      – PersonEntity:
          Name:
            NameFull: Su, Linhui
      – PersonEntity:
          Name:
            NameFull: Li, Shunbin
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 01
              M: 05
              Text: May2026
              Type: published
              Y: 2026
          Identifiers:
            – Type: issn-print
              Value: 03615235
          Numbering:
            – Type: volume
              Value: 55
            – Type: issue
              Value: 5
          Titles:
            – TitleFull: Journal of Electronic Materials
              Type: main
ResultId 1