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dc.creatorPasianot, Roberto Cesar-
dc.date2018-07-25T17:53:13Z-
dc.date2018-07-25T17:53:13Z-
dc.date2016-12-
dc.date2018-07-25T13:55:11Z-
dc.date.accessioned2019-04-29T15:54:20Z-
dc.date.available2019-04-29T15:54:20Z-
dc.identifierPasianot, Roberto Cesar; Self-interstitials structure in the hcp metals: A further perspective from first-principles calculations; Elsevier Science; Journal of Nuclear Materials; 481; 12-2016; 147-152-
dc.identifier0022-3115-
dc.identifierhttp://hdl.handle.net/11336/53102-
dc.identifierCONICET Digital-
dc.identifierCONICET-
dc.identifier.urihttp://rodna.bn.gov.ar:8080/jspui/handle/bnmm/305117-
dc.descriptionWe study the structure of several standard and non-standard self-interstitial configurations in a series of hcp metals, by using Density Functional Theory as embodied in the computer codes SIESTA and WIEN2k. The considered metals include Be, Mg, Ti, Zr, Co, Zn, and Cd, thus spanning the whole range of experimental c/a ratios, different kinds of bonding, and even magnetism (Co). The results show the importance of low symmetry configurations, closely related to the non-basal crowdion, in order to rationalize the experimental data on self-interstitial structure and migration.-
dc.descriptionFil: Pasianot, Roberto Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina-
dc.formatapplication/pdf-
dc.formatapplication/pdf-
dc.languageeng-
dc.publisherElsevier Science-
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1016/j.jnucmat.2016.09.021-
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311516307917-
dc.rightsinfo:eu-repo/semantics/restrictedAccess-
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/-
dc.sourcereponame:CONICET Digital (CONICET)-
dc.sourceinstname:Consejo Nacional de Investigaciones Científicas y Técnicas-
dc.sourceinstacron:CONICET-
dc.subjectFIRST-PRINCIPLES CALCULATIONS-
dc.subjectHCP METALS-
dc.subjectSIA STRUCTURE-
dc.subjectAstronomía-
dc.subjectCiencias Físicas-
dc.subjectCIENCIAS NATURALES Y EXACTAS-
dc.titleSelf-interstitials structure in the hcp metals: A further perspective from first-principles calculations-
dc.typeinfo:eu-repo/semantics/article-
dc.typeinfo:eu-repo/semantics/publishedVersion-
dc.typeinfo:ar-repo/semantics/articulo-
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