DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lee, Ji-Su | - |
dc.contributor.author | Ji, Joonho | - |
dc.contributor.author | Oh, Sang-Ho | - |
dc.contributor.author | Lee, Byeong-Joo | - |
dc.date.accessioned | 2024-02-21T04:40:25Z | - |
dc.date.available | 2024-02-21T04:40:25Z | - |
dc.date.created | 2023-12-11 | - |
dc.date.issued | 2023-10 | - |
dc.identifier.issn | 0927-0256 | - |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/120297 | - |
dc.description.abstract | An interatomic potential for the Al-O binary system has been developed within the formalism of the second nearest-neighbor modified embedded atom method (2NNMEAM) potential integrated with a charge equilibrium model (Qeq). The characteristics of aluminum oxide (energetic, structural, elastic and thermal stability) reproduced by this potential are in good agreements with experimental and first-principle calculations. As a result of tensile strain molecular dynamics simulation using the developed potential, the amorphous aluminum oxide thin film showed a remarkable elongation of more than 80 %, consistent with experiments and other simulations. This highly reproducible potential of the Al-O binary system is expected to be applied in fields utilizing alumina nanofilms. | - |
dc.language | English | - |
dc.publisher | Elsevier B.V. | - |
dc.relation.isPartOf | Computational Materials Science | - |
dc.title | A second nearest-neighbor modified embedded-atom method combined with a charge equilibration interatomic potential for the Al-O binary system | - |
dc.type | Article | - |
dc.identifier.doi | 10.1016/j.commatsci.2023.112505 | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | Computational Materials Science, v.230 | - |
dc.identifier.wosid | 001150091200001 | - |
dc.citation.title | Computational Materials Science | - |
dc.citation.volume | 230 | - |
dc.contributor.affiliatedAuthor | Lee, Ji-Su | - |
dc.contributor.affiliatedAuthor | Ji, Joonho | - |
dc.contributor.affiliatedAuthor | Oh, Sang-Ho | - |
dc.contributor.affiliatedAuthor | Lee, Byeong-Joo | - |
dc.identifier.scopusid | 2-s2.0-85171438101 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.isOpenAccess | N | - |
dc.type.docType | Article | - |
dc.subject.keywordPlus | ALUMINUM-OXIDE | - |
dc.subject.keywordPlus | SURFACE | - |
dc.subject.keywordPlus | DYNAMICS | - |
dc.subject.keywordPlus | ALPHA-AL2O3 | - |
dc.subject.keywordPlus | STABILITY | - |
dc.subject.keywordAuthor | Al-O binary system | - |
dc.subject.keywordAuthor | Charge equilibration | - |
dc.subject.keywordAuthor | Interatomic potential | - |
dc.subject.keywordAuthor | Modified embedded-atom method | - |
dc.subject.keywordAuthor | Molecular dynamics | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Materials Science | - |
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