# Thermodynamic stability of elemental boron allotropes with varying numbers of interstitial atoms

https://mdr.nims.go.jp/datasets/26289212-5cb7-4fd9-88ac-ae5c15d8bee5

## File

- [J. Solid State Chem. 329 (2024) 124407 MDR.pdf](https://mdr.nims.go.jp/filesets/42623a37-5b70-4f14-9905-89178a74d935/download) ([Detail](https://mdr.nims.go.jp/filesets/42623a37-5b70-4f14-9905-89178a74d935.md))

## Id

26289212-5cb7-4fd9-88ac-ae5c15d8bee5

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-10-17T09:13:43.579307Z

## Updated at

2025-10-21T06:49:44.683459Z

## Published at

2025-10-21T06:43:44.870219Z

## Doi

https://doi.org/10.48505/nims.5106

## First published url

https://doi.org/10.1016/j.jssc.2023.124407

## Date published

2023-10-20

## Recorded date published

2024-1

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: Thermodynamic stability of elemental boron allotropes with varying numbers
    of interstitial atoms
  title_type: original
  lang: en

## Description

- description: Elemental boron exists in multiple allotropes, each characterized by
    structures containing icosahedral subunits. These structures have interstitial
    sites between the icosahedral subunits that are partially occupied. The number
    of atoms in the unit cell varies depending on the occupancy of these interstitial
    sites. We have investigated the thermodynamic stability of boron allotropes for
    different numbers of atoms in the unit cell by calculating the free energies,
    including the contribution of phonons. It has been found that beta-rhombohedral
    boron is most stable with 107 atoms/cell at low temperatures, while it becomes
    most stable with 105 atoms/cell above 1700 K. This suggests the occurrence of
    a phase transition at this temperature, which could account for the large variation
    in the number of atoms in the unit cell for beta-rhombohedral boron samples. alpha-tetragonal
    boron is consistently most stable with 52 atom/cell and becomes unstable with
    more than 52 atoms/cell. Similar to beta-rhombohedral boron beta-tetragonal boron
    may undergo a phase transition between 192 and 190 atoms/cell configurations.
    However, the thermodynamic stability of pure beta-tetragonal boron has been questioned
    in comparison with other allotropes.
  description_type: abstract
  lang: und

## Creator

- name: Wataru Hayami
  role: author
  orcid: https://orcid.org/0000-0003-0497-8690
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Takanobu Hiroto
  role: author
  orcid: https://orcid.org/0000-0002-6176-5782
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Kohei Soga
  role: author
- name: Tadashi Ogitsu
  role: author
- name: Kaoru Kimura
  role: author

## Contact agent



## Publisher

organization: Elsevier BV

## Managing organization



## Keyword

- subject: boron
  schema: not_defined
- subject: phase transition
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by-nc-nd/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo

start_date: 2023-10-20
end_date: 2025-10-20

## Journal

- title: Journal of Solid State Chemistry
  issn: '00224596'
  volume: '329'
  article_number: '124407'

## Conference



## Related item



## Funding

- funder_name: Office of Science
- funder_name: National Institute for Materials Science
- funder_name: Basic Energy Sciences
- identifier: DE-AC52-07NA27344
  funder_name: Lawrence Livermore National Laboratory
- funder_name: Division of Materials Sciences and Engineering
- identifier: 19H05818
  funder_name: Japan Society for the Promotion of Science
- identifier: JP19H05817
  funder_name: Japan Society for the Promotion of Science
- funder_name: U.S. Department of Energy
- funder_name: Ministry of Education, Culture, Sports, Science and Technology
- identifier: 19H05819
  funder_name: Japan Society for the Promotion of Science

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## Fileset

- id: 42623a37-5b70-4f14-9905-89178a74d935
  filename: J. Solid State Chem. 329 (2024) 124407 MDR.pdf
  content_type: application/pdf
  size: 1351696
  md5: c1c56dbe06a5bc0da6d1cfa961862c85

## Thumbnail

fileset_id: 42623a37-5b70-4f14-9905-89178a74d935
filename: J. Solid State Chem. 329 (2024) 124407 MDR.pdf