BROWSE

Related Scientist

CMCM's photo.

CMCM
다차원 탄소재료 연구단
more info

ITEM VIEW & DOWNLOAD

A comprehensive assessment of empirical potentials for carbon materials

DC Field Value Language
dc.contributor.authorCheng Qian-
dc.contributor.authorBen McLean-
dc.contributor.authorDaniel Hedman-
dc.contributor.authorFeng Ding-
dc.date.accessioned2021-08-03T01:30:03Z-
dc.date.accessioned2021-08-03T01:30:03Z-
dc.date.available2021-08-03T01:30:03Z-
dc.date.available2021-08-03T01:30:03Z-
dc.date.created2021-07-07-
dc.date.issued2021-06-01-
dc.identifier.issn2166-532X-
dc.identifier.urihttps://pr.ibs.re.kr/handle/8788114/10015-
dc.description.abstract© 2021 Author(s).Carbon materials and their unique properties have been extensively studied by molecular dynamics, thanks to the wide range of available carbon bond order potentials (CBOPs). Recently, with the increase in popularity of machine learning (ML), potentials such as Gaussian approximation potential (GAP), trained using ML, can accurately predict results for carbon. However, selecting the right potential is crucial as each performs differently for different carbon allotropes, and these differences can lead to inaccurate results. This work compares the widely used CBOPs and the GAP-20 ML potential with density functional theory results, including lattice constants, cohesive energies, defect formation energies, van der Waals interactions, thermal stabilities, and mechanical properties for different carbon allotropes. We find that GAP-20 can more accurately predict the structure, defect properties, and formation energies for a variety of crystalline phase carbon compared to CBOPs. Importantly, GAP-20 can simulate the thermal stability of C60 and the fracture of carbon nanotubes and graphene accurately, where CBOPs struggle. However, similar to CBOPs, GAP-20 is unable to accurately account for van der Waals interactions. Despite this, we find that GAP-20 outperforms all CBOPs assessed here and is at present the most suitable potential for studying thermal and mechanical properties for pristine and defective carbon.-
dc.language영어-
dc.publisherAmerican Institute of Physics Inc.-
dc.titleA comprehensive assessment of empirical potentials for carbon materials-
dc.typeArticle-
dc.type.rimsART-
dc.identifier.wosid000721052300003-
dc.identifier.scopusid2-s2.0-85107375534-
dc.identifier.rimsid75962-
dc.contributor.affiliatedAuthorCheng Qian-
dc.contributor.affiliatedAuthorBen McLean-
dc.contributor.affiliatedAuthorDaniel Hedman-
dc.contributor.affiliatedAuthorFeng Ding-
dc.identifier.doi10.1063/5.0052870-
dc.identifier.bibliographicCitationAPL Materials, v.9, no.6-
dc.relation.isPartOfAPL Materials-
dc.citation.titleAPL Materials-
dc.citation.volume9-
dc.citation.number6-
dc.type.docTypeArticle-
dc.description.journalClass1-
dc.description.journalClass1-
dc.description.isOpenAccessN-
dc.description.journalRegisteredClassscie-
dc.description.journalRegisteredClassscopus-
dc.relation.journalResearchAreaScience & Technology - Other Topics-
dc.relation.journalResearchAreaMaterials Science-
dc.relation.journalResearchAreaPhysics-
dc.relation.journalWebOfScienceCategoryNanoscience & Nanotechnology-
dc.relation.journalWebOfScienceCategoryMaterials Science, Multidisciplinary-
dc.relation.journalWebOfScienceCategoryPhysics, Applied-
dc.subject.keywordPlusCHEMICAL-VAPOR-DEPOSITION-
dc.subject.keywordPlusMOLECULAR-DYNAMICS-
dc.subject.keywordPlusCVD GRAPHENE-
dc.subject.keywordPlusGROWTH-
dc.subject.keywordPlusSTABILITY-
dc.subject.keywordPlusSTRENGTH-
dc.subject.keywordPlusDEFECTS-
dc.subject.keywordPlusHYDROCARBONS-
dc.subject.keywordPlusMONOLAYER-
dc.subject.keywordPlusCONSTANTS-
dc.subject.keywordAuthordensity functional theory-
dc.subject.keywordAuthorgraphene-
dc.subject.keywordAuthor2D materials chemistry-
dc.subject.keywordAuthorforce field-
dc.subject.keywordAuthordiamond-
dc.subject.keywordAuthormolecular dynamics-
dc.subject.keywordAuthormachine learning-
dc.subject.keywordAuthorfullerenes-
dc.subject.keywordAuthornanotubes-
Appears in Collections:
Center for Multidimensional Carbon Materials(다차원 탄소재료 연구단) > 1. Journal Papers (저널논문)
Files in This Item:
There are no files associated with this item.

qrcode

  • facebook

    twitter

  • Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.
해당 아이템을 이메일로 공유하기 원하시면 인증을 거치시기 바랍니다.

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

Browse