A multiscale method for the analysis of defect behavior in Mo during electron irradiation

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dc.contributor.authorRest, J.
dc.contributor.authorYe, B.
dc.contributor.authorYun, D.
dc.contributor.authorInsepov, Z.
dc.creatorRest, J.
dc.date.accessioned2019-02-01T05:05:39Z
dc.date.available2019-02-01T05:05:39Z
dc.date.issued2014-10-31
dc.description.abstractAbstract In order to overcome a lack of experimental information on values for key materials properties and kinetic coefficients, a multiscale modeling approach is applied to defect behavior in irradiated Mo where key materials properties, such as point defect (vacancy and interstitial) migration enthalpies as well as kinetic factors such as dimer formation, defect recombination, and self interstitial–interstitial loop interaction coefficients, are obtained by molecular dynamics calculations and implemented into rate-theory simulations of defect behavior. The multiscale methodology is validated against interstitial loop growth data obtained from electron irradiation of pure Mo. It is shown that the observed linear behavior of the loop diameter vs. the square root of irradiation time is a direct consequence of the 1D migration of self-interstitial atoms.en_US
dc.identifierDOI:10.1016/j.commatsci.2014.06.044
dc.identifier.citationest, J., Insepov, Z., Ye, B., & Yun, D. (2014). A multiscale method for the analysis of defect behavior in Mo during electron irradiation. Computational Materials Science, 93, 169-177. https://doi.org/10.1016/j.commatsci.2014.06.044en_US
dc.identifier.issn09270256
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0927025614004558
dc.identifier.urihttp://nur.nu.edu.kz/handle/123456789/3717
dc.language.isoenen_US
dc.publisherComputational Materials Scienceen_US
dc.relation.ispartofComputational Materials Science
dc.rightsAttribution-NonCommercial-ShareAlike 3.0 United States*
dc.rights.licenseCopyright © 2014 Elsevier B.V. Published by Elsevier B.V. All rights reserved.
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/us/*
dc.titleA multiscale method for the analysis of defect behavior in Mo during electron irradiationen_US
dc.typeArticleen_US
elsevier.aggregationtypeJournal
elsevier.coverdate2014-10-31
elsevier.coverdisplaydateOctober 2014
elsevier.endingpage177
elsevier.identifier.doi10.1016/j.commatsci.2014.06.044
elsevier.identifier.eid1-s2.0-S0927025614004558
elsevier.identifier.piiS0927-0256(14)00455-8
elsevier.openaccess0
elsevier.openaccessarticlefalse
elsevier.openarchivearticlefalse
elsevier.startingpage169
elsevier.teaserOptimized configuration of 7-SIA, 19-SIA, and 37-SIA clusters. The atoms are colored by the potential energy (PE). Only atoms with PE >−6.4eV are shown....
elsevier.volume93
workflow.import.sourcescience

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