Adaptive-boost molecular dynamics simulation of carbon diffusion in iron

Ishii, Akio; Ogata, Shigenobu; Kimizuka, Hajime; Li, Ju

doi:https://doi.org/10.1103/PhysRevB.85.064303

Adaptive-boost molecular dynamics simulation of carbon diffusion in iron

Ishii, Akio; Ogata, Shigenobu; Kimizuka, Hajime et al.

Physical Review B, 2012, 85(6), 064303

Number of Access:675（2025-11-05 05:12 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/89304

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Title	Adaptive-boost molecular dynamics simulation of carbon diffusion in iron
Creator	NRID 1000080773340 1000080773340 researchmap permalink a_ishii a_ishii ORCID 0000-0002-9369-6259 0000-0002-9369-6259 Scopus Author ID 7201558020 7201558020 CreatorName Ishii, Akio
	NRID 1000020273584 1000020273584 ORCID 0000-0002-9072-4496 0000-0002-9072-4496 researchmap permalink read0185246 read0185246 Scopus Author ID 7201796489 7201796489 CreatorName Ogata, Shigenobu
	NRID 1000060467511 1000060467511 CreatorName Kimizuka, Hajime
	CreatorName Li, Ju
Description	Ishii A., Ogata S., Kimizuka H., Li J. Adaptive-boost molecular dynamics simulation of carbon diffusion in iron (2012) Physical Review B - Condensed Matter and Materials Physics, 85 (6), 064303, DOI: 10.1103/PhysRevB.85.064303.
Abstract	We have developed an accelerated molecular dynamics (MD) method to model atomic-scale rare events. In this method, a smooth histogram of collective variables is first estimated by canonical ensemble molecular dynamics calculations, and then a temperature-dependent boost potential is iteratively constructed to accelerate the MD simulation. This method not only allows us to observe the rare events but also to evaluate the profile of free energy and trial frequency along the reaction coordinate. We employed this method to study carbon diffusion in bcc iron and evaluated carbon's temperature-dependent diffusivity. The obtained diffusivities agree well with the experimental measurements. Even at low temperature for which, to the best of our knowledge, no experimental data are available, the diffusivity can be evaluated accurately. Additionally, we study carbon diffusion inside the edge dislocation core in bcc iron, and demonstrate the applicability of the method to rare events on a rugged free-energy surface.
Publisher	American Physical Society
Source Title	Physical Review B
Volume (Issue)	85(6)
Page	064303
Date of Issued	2012-02-21
Language	English
Handle URL	https://hdl.handle.net/11094/89304
PISSN	24699950
eISSN	24699969
NCID	AA11187113
Relation.isIdenticalTo	DOI (Publisher Version) https://doi.org/10.1103/PhysRevB.85.064303
Access Rights	open access
CopyRight	Copyright 2012 by the American Physical Society
oaire:version	Version of Record
Category	学術雑誌論文 Journal Article

Resource Type	journal article
Local Type	Journal Article
DCMI Type	Text
DCTERMS.bibliographicCitation	Physical Review B. 2012, 85(6), p. 064303
DC.title	Adaptive-boost molecular dynamics simulation of carbon diffusion in iron
DC.creator	Ishii, Akio
	Ogata, Shigenobu
	Kimizuka, Hajime
	Li, Ju
DC.publisher	American Physical Society
DC.language' scheme='DCTERMS.RFC1766	English
DC.type' scheme='DCTERMS.DCMIType	Text
DCTERMS.issued' scheme='DCTERMS.W3CDTF	2012-02-21
DC.identifier	https://doi.org/10.1103/PhysRevB.85.064303
DC.description	Ishii A., Ogata S., Kimizuka H., Li J. Adaptive-boost molecular dynamics simulation of carbon diffusion in iron (2012) Physical Review B - Condensed Matter and Materials Physics, 85 (6), 064303, DOI: 10.1103/PhysRevB.85.064303.
DCTERMS.abstract	We have developed an accelerated molecular dynamics (MD) method to model atomic-scale rare events. In this method, a smooth histogram of collective variables is first estimated by canonical ensemble molecular dynamics calculations, and then a temperature-dependent boost potential is iteratively constructed to accelerate the MD simulation. This method not only allows us to observe the rare events but also to evaluate the profile of free energy and trial frequency along the reaction coordinate. We employed this method to study carbon diffusion in bcc iron and evaluated carbon's temperature-dependent diffusivity. The obtained diffusivities agree well with the experimental measurements. Even at low temperature for which, to the best of our knowledge, no experimental data are available, the diffusivity can be evaluated accurately. Additionally, we study carbon diffusion inside the edge dislocation core in bcc iron, and demonstrate the applicability of the method to rare events on a rugged free-energy surface.
DC.rights	Copyright 2012 by the American Physical Society
DC.format	89304
citation_title	Adaptive-boost molecular dynamics simulation of carbon diffusion in iron
citation_author	Ishii, Akio
	Ogata, Shigenobu
	Kimizuka, Hajime
	Li, Ju
citation_publisher	American Physical Society
citation_language	English
citation_date	2012-02-21
citation_journal_title	Physical Review B
citation_volume	85
citation_issue	6
citation_firstpage	064303
citation_doi	https://doi.org/10.1103/PhysRevB.85.064303
citation_public_url	https://hdl.handle.net/11094/89304

Adaptive-boost molecular dynamics simulation of carbon diffusion in iron

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