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dc.citation.endPage 2939 -
dc.citation.number 4 -
dc.citation.startPage 2932 -
dc.citation.title PHYSICAL CHEMISTRY CHEMICAL PHYSICS -
dc.citation.volume 18 -
dc.contributor.author Zhuang, Jianing -
dc.contributor.author Zhao, Ruiqi -
dc.contributor.author Dong, Jichen -
dc.contributor.author Yan, Tianying -
dc.contributor.author Ding, Feng -
dc.date.accessioned 2023-12-22T00:12:33Z -
dc.date.available 2023-12-22T00:12:33Z -
dc.date.created 2017-03-03 -
dc.date.issued 2016-01 -
dc.description.abstract To understand the mystery of preferential mismatching angle of grain boundaries (GB) in multicrystalline graphene observed experimentally, a systematic kinetic Monte Carlo simulation is designed to explore how a two-dimensional amorphous carbon system evolves into graphene domains and GBs. The details of the evolution, including the graphene domain nucleation, growth, rotation, coalescence, the corresponding GB motion, rotation and elimination, are observed. One hundred individual simulations with different initial configurations are performed and our simulation confirms that it is the Stone-Wales (SW) transformation that dominates the GB fast annealing process, and the results show that graphene domains with small angle GBs (<10 degrees) tend to be annihilated but those with medium angles (>15 degrees) tend to become large angle (approximate to 30 degrees), which is a consequence of the fact that the formation energies of GBs have two minima at 0 degrees and 30 degrees. The behavior of the formation energies is also responsible for the distribution of GBs' mismatch angles obtained by our simulations, which is very similar to those broadly observed experimentally. -
dc.identifier.bibliographicCitation PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.18, no.4, pp.2932 - 2939 -
dc.identifier.doi 10.1039/c5cp07142a -
dc.identifier.issn 1463-9076 -
dc.identifier.scopusid 2-s2.0-84955301172 -
dc.identifier.uri https://scholarworks.unist.ac.kr/handle/201301/21532 -
dc.identifier.url http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/C5CP07142A#!divAbstract -
dc.identifier.wosid 000369506000071 -
dc.language 영어 -
dc.publisher ROYAL SOC CHEMISTRY -
dc.title Evolution of domains and grain boundaries in graphene: a kinetic Monte Carlo simulation -
dc.type Article -
dc.description.journalRegisteredClass scie -
dc.description.journalRegisteredClass scopus -
dc.subject.keywordPlus CHEMICAL-VAPOR-DEPOSITION -
dc.subject.keywordPlus POLYCRYSTALLINE GRAPHENE -
dc.subject.keywordPlus ATOMISTIC SIMULATIONS -
dc.subject.keywordPlus ELECTRONIC-PROPERTIES -
dc.subject.keywordPlus TRANSPORT-PROPERTIES -
dc.subject.keywordPlus LARGE-AREA -
dc.subject.keywordPlus DYNAMICS -
dc.subject.keywordPlus STRAIN -
dc.subject.keywordPlus CONDUCTANCE -
dc.subject.keywordPlus STRENGTH -

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