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

Number of Access:785（2025-08-16 00:38 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/97167

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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
Creator	CreatorName Enriquez, John Isaac G.
	CreatorName Halim, Harry Handoko
	CreatorName Yamasaki, Takahiro
	CreatorName Michiuchi, Masato
	NRID 1000050273579 1000050273579 researchmap permalink read0185268 read0185268 Scopus Author ID 35513238700 35513238700 CreatorName Inagaki, Kouji
	NRID 1000070397660 1000070397660 researchmap permalink geshi geshi Scopus Author ID 6701862004 6701862004 CreatorName Geshi, Masaaki
	NRID 1000080419465 1000080419465 ORCID 0000-0001-5112-2452 0000-0001-5112-2452 researchmap permalink ihamada ihamada Scopus Author ID 7005614511 7005614511 CreatorName Hamada, Ikutaro
	NRID 1000080358184 1000080358184 researchmap permalink read0118585 read0118585 Scopus Author ID 56042230400 56042230400 CreatorName Morikawa, Yoshitada
Subject	Amorphous carbon
	Diamond
	Graphitization
	Machine learning potential
	Thermal degradation
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.
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.
Publisher	Elsevier Ltd
Source Title	Carbon
Volume (Issue)	226
Page	119223
Date of Issued	2024-06-01
Language	English
Handle URL	https://hdl.handle.net/11094/97167
PISSN	00086223
Relation.isIdenticalTo	DOI (Publisher Version) https://doi.org/10.1016/j.carbon.2024.119223
Access Rights	open access
CopyRight	This article is licensed under a Creative Commons Attribution 4.0 International License.
oaire:version	Version of Record
Category	学術雑誌論文 Journal Article

Resource Type	journal article
Local Type	Journal Article
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	English
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	English
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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