Origin of the surface facet dependence in the thermal degradation of the diamond (111) and (100) surfaces in vacuum investigated by machine learning molecular dynamics simulations

Enriquez, John Isaac G.; Halim, Harry Handoko; Yamasaki, Takahiro; Michiuchi, Masato; Inagaki, Kouji; Geshi, Masaaki; Hamada, Ikutaro; Morikawa, Yoshitada

doi:https://doi.org/10.1016/j.carbon.2024.119223

Origin of the surface facet dependence in the thermal degradation of the diamond (111) and (100) surfaces in vacuum investigated by machine learning molecular dynamics simulations

Enriquez, John Isaac G.; Halim, Harry Handoko; Yamasaki, Takahiro et al.

Carbon, 2024, 226, 119223

アクセス数:657件（2025-07-03 18:43 集計）

固定URL: https://hdl.handle.net/11094/97167

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タイトル	Origin of the surface facet dependence in the thermal degradation of the diamond (111) and (100) surfaces in vacuum investigated by machine learning molecular dynamics simulations
著者	著者名 Enriquez, John Isaac G.
	著者名 Halim, Harry Handoko
	著者名 Yamasaki, Takahiro
	著者名 Michiuchi, Masato
	NRID 1000050273579 1000050273579 researchmap permalink read0185268 read0185268 Scopus Author ID 35513238700 35513238700 著者名 Inagaki, Kouji
	NRID 1000070397660 1000070397660 researchmap permalink geshi geshi Scopus Author ID 6701862004 6701862004 著者名 Geshi, Masaaki
	NRID 1000080419465 1000080419465 ORCID 0000-0001-5112-2452 0000-0001-5112-2452 researchmap permalink ihamada ihamada Scopus Author ID 7005614511 7005614511 著者名 Hamada, Ikutaro
	NRID 1000080358184 1000080358184 researchmap permalink read0118585 read0118585 Scopus Author ID 56042230400 56042230400 著者名 Morikawa, Yoshitada
キーワード等	Amorphous carbon
	Diamond
	Graphitization
	Machine learning potential
	Thermal degradation
内容	Enriquez J.I.G., Halim H.H., Yamasaki T., et al. Origin of the surface facet dependence in the thermal degradation of the diamond (111) and (100) surfaces in vacuum investigated by machine learning molecular dynamics simulations. Carbon 226, 119223 (2024); https://doi.org/10.1016/j.carbon.2024.119223.
抄録	We perform machine learning molecular dynamics simulations to gain an atomic-level understanding of the dependence of the graphitization and thermal degradation behavior of diamond to the (111) and (100) surface facets. The interatomic potential is constructed using graph neural network model, trained using energies and forces from spin-polarized van der Waals-corrected density functional theory calculations. Our results show that the C(111) surface is more susceptible to thermal degradation, which occurs from 2850 K through synchronized bilayer exfoliation mechanism. In comparison, the C(100) surface thermally degrade from a higher temperature of 3680 K through the formation of sp1 carbon chains and amorphous sp2-sp3 carbon network. Due to the dangling bonds at the step edges, the stepped surfaces are more susceptible to thermal degradation compared to the corresponding flat surfaces, with the stepped C(111) and C(100) surfaces thermally degrading from 1810 K to 3070 K, respectively. We propose potential applications of this study in diamond tool wear suppression, diamond polishing, and production of graphene directly from the diamond surface.
出版者	Elsevier Ltd
収録物名	Carbon
巻(号)	226
ページ	119223
刊行年月	2024-06-01
言語	英語
ハンドルURL	https://hdl.handle.net/11094/97167
PISSN	00086223
関連情報 (isIdenticalTo)	DOI (出版社版) https://doi.org/10.1016/j.carbon.2024.119223
アクセス権	open access
権利情報	This article is licensed under a Creative Commons Attribution 4.0 International License.
出版タイプ	Version of Record
カテゴリ	学術雑誌論文 Journal Article

資源タイプ	学術雑誌論文
ローカル資源タイプ	学術雑誌論文
DCTERMS.bibliographicCitation	Carbon. 2024, 226, p. 119223
DC.title	Origin of the surface facet dependence in the thermal degradation of the diamond (111) and (100) surfaces in vacuum investigated by machine learning molecular dynamics simulations
DC.creator	Enriquez, John Isaac G.
	Halim, Harry Handoko
	Yamasaki, Takahiro
	Michiuchi, Masato
	Inagaki, Kouji
	Geshi, Masaaki
	Hamada, Ikutaro
	Morikawa, Yoshitada
DC.publisher	Elsevier Ltd
DC.language' scheme='DCTERMS.RFC1766	英語
DCTERMS.issued' scheme='DCTERMS.W3CDTF	2024-06-01
DC.identifier	https://doi.org/10.1016/j.carbon.2024.119223
DC.subject	Amorphous carbon
	Diamond
	Graphitization
	Machine learning potential
	Thermal degradation
DC.description	Enriquez J.I.G., Halim H.H., Yamasaki T., et al. Origin of the surface facet dependence in the thermal degradation of the diamond (111) and (100) surfaces in vacuum investigated by machine learning molecular dynamics simulations. Carbon 226, 119223 (2024); https://doi.org/10.1016/j.carbon.2024.119223.
DCTERMS.abstract	We perform machine learning molecular dynamics simulations to gain an atomic-level understanding of the dependence of the graphitization and thermal degradation behavior of diamond to the (111) and (100) surface facets. The interatomic potential is constructed using graph neural network model, trained using energies and forces from spin-polarized van der Waals-corrected density functional theory calculations. Our results show that the C(111) surface is more susceptible to thermal degradation, which occurs from 2850 K through synchronized bilayer exfoliation mechanism. In comparison, the C(100) surface thermally degrade from a higher temperature of 3680 K through the formation of sp1 carbon chains and amorphous sp2-sp3 carbon network. Due to the dangling bonds at the step edges, the stepped surfaces are more susceptible to thermal degradation compared to the corresponding flat surfaces, with the stepped C(111) and C(100) surfaces thermally degrading from 1810 K to 3070 K, respectively. We propose potential applications of this study in diamond tool wear suppression, diamond polishing, and production of graphene directly from the diamond surface.
DC.rights	This article is licensed under a Creative Commons Attribution 4.0 International License.
DC.format	97167
citation_title	Origin of the surface facet dependence in the thermal degradation of the diamond (111) and (100) surfaces in vacuum investigated by machine learning molecular dynamics simulations
citation_author	Enriquez, John Isaac G.
	Halim, Harry Handoko
	Yamasaki, Takahiro
	Michiuchi, Masato
	Inagaki, Kouji
	Geshi, Masaaki
	Hamada, Ikutaro
	Morikawa, Yoshitada
citation_publisher	Elsevier Ltd
citation_language	英語
citation_date	2024-06-01
citation_journal_title	Carbon
citation_volume	226
citation_firstpage	119223
citation_doi	https://doi.org/10.1016/j.carbon.2024.119223
citation_public_url	https://hdl.handle.net/11094/97167

Origin of the surface facet dependence in the thermal degradation of the diamond (111) and (100) surfaces in vacuum investigated by machine learning molecular dynamics simulations

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