Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/16947
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dc.contributorDepartment of Mechanical Engineering-
dc.creatorZheng, GP-
dc.date.accessioned2015-06-23T09:09:14Z-
dc.date.available2015-06-23T09:09:14Z-
dc.identifier.issn1661-6596-
dc.identifier.urihttp://hdl.handle.net/10397/16947-
dc.language.isoenen_US
dc.publisherMolecular Diversity Preservation International (MDPI)en_US
dc.rights© 2012 by the authors; licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).en_US
dc.rightsThe following publication Zheng, G. P. (2012). A density functional theory study on the deformation behaviors of Fe-Si-B metallic glasses. International Journal of Molecular Sciences, 13(8), (Suppl. ), 10401-10409 is available athttps://dx.doi.org/10.3390/ijms130810401en_US
dc.subjectDefects in solidsen_US
dc.subjectDensity functional theoryen_US
dc.subjectMetallic glassesen_US
dc.subjectMolecular dynamicsen_US
dc.titleA density functional theory study on the deformation behaviors of Fe-Si-B metallic glassesen_US
dc.typeJournal/Magazine Articleen_US
dc.identifier.spage10401-
dc.identifier.epage10409-
dc.identifier.volume13-
dc.identifier.issue8-
dc.identifier.doi10.3390/ijms130810401-
dcterms.abstractDensity functional theory has been employed to investigate the deformation behaviors of glassy Fe-Si-B model systems prepared by ab initio molecular dynamics. The atomistic deformation defects which are closely related to the local dilation volumes or excess volumes and unstable bonding have been systematically analyzed. It has been found that the icosahedral structures are relatively stable under shear deformation until fracture occurs. Plastic flow is indicated by interruption of percolating icosahedral structures, caused by unstable Fe-Si bonding of p-s hybridization in nature.-
dcterms.accessRightsopen accessen_US
dcterms.bibliographicCitationInternational journal of molecular sciences, Aug. 2012, v. 13, no. 8, p. 10401-10409-
dcterms.isPartOfInternational journal of molecular sciences-
dcterms.issued2012-
dc.identifier.isiWOS:000308243400066-
dc.identifier.scopus2-s2.0-84877784022-
dc.identifier.pmid22949869-
dc.identifier.eissn1422-0067-
dc.identifier.rosgroupidr57827-
dc.description.ros2011-2012 > Academic research: refereed > Publication in refereed journal-
dc.description.oaVersion of Recorden_US
dc.identifier.FolderNumberOA_IR/PIRAen_US
dc.description.pubStatusPublisheden_US
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