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- Publisher Website: 10.1016/j.commatsci.2008.01.054
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Article: Molecular dynamics simulations of the stability of and defects in ZnO nanosheets
Title | Molecular dynamics simulations of the stability of and defects in ZnO nanosheets |
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Authors | |
Keywords | ZnO Molecular dynamics Nanostructures Defects |
Issue Date | 2008 |
Citation | Computational Materials Science, 2008, v. 44, n. 1, p. 86-90 How to Cite? |
Abstract | The stability and defect formation during the relaxation of zinc oxide nanosheets were studied by molecular dynamics simulations. During the relaxation, an initial flat nanosheet bent to form a curved sheet with approximately a constant radius of curvature. It was found that there was a critical thickness, above which a defect-free nanosheet was formed while below which a defected nanosheet was formed. Two types of defects were found, which resulted from the passage of a perfect dislocation and a partial dislocation, respectively. Energetic analysis based on the continuum framework was also performed and compared favorably with the molecular dynamics simulation results. © 2008 Elsevier B.V. All rights reserved. |
Persistent Identifier | http://hdl.handle.net/10722/303334 |
ISSN | 2023 Impact Factor: 3.1 2023 SCImago Journal Rankings: 0.741 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Man, Z. Y. | - |
dc.contributor.author | Zhang, Y. W. | - |
dc.contributor.author | Srolovitz, David J. | - |
dc.date.accessioned | 2021-09-15T08:25:06Z | - |
dc.date.available | 2021-09-15T08:25:06Z | - |
dc.date.issued | 2008 | - |
dc.identifier.citation | Computational Materials Science, 2008, v. 44, n. 1, p. 86-90 | - |
dc.identifier.issn | 0927-0256 | - |
dc.identifier.uri | http://hdl.handle.net/10722/303334 | - |
dc.description.abstract | The stability and defect formation during the relaxation of zinc oxide nanosheets were studied by molecular dynamics simulations. During the relaxation, an initial flat nanosheet bent to form a curved sheet with approximately a constant radius of curvature. It was found that there was a critical thickness, above which a defect-free nanosheet was formed while below which a defected nanosheet was formed. Two types of defects were found, which resulted from the passage of a perfect dislocation and a partial dislocation, respectively. Energetic analysis based on the continuum framework was also performed and compared favorably with the molecular dynamics simulation results. © 2008 Elsevier B.V. All rights reserved. | - |
dc.language | eng | - |
dc.relation.ispartof | Computational Materials Science | - |
dc.subject | ZnO | - |
dc.subject | Molecular dynamics | - |
dc.subject | Nanostructures | - |
dc.subject | Defects | - |
dc.title | Molecular dynamics simulations of the stability of and defects in ZnO nanosheets | - |
dc.type | Article | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1016/j.commatsci.2008.01.054 | - |
dc.identifier.scopus | eid_2-s2.0-53849147628 | - |
dc.identifier.volume | 44 | - |
dc.identifier.issue | 1 | - |
dc.identifier.spage | 86 | - |
dc.identifier.epage | 90 | - |
dc.identifier.isi | WOS:000261392800017 | - |