Impact of extreme electrical fields on charge density distributions in Al3Sc alloy

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dc.contributor.authorLoyola, C
dc.contributor.authorPeralta, J
dc.contributor.authorBroderick, SR
dc.contributor.authorRajan, K
dc.date.accessioned2017-04-27T21:17:52Z
dc.date.available2017-04-27T21:17:52Z
dc.date.issued2016-11
dc.descriptionIndexación: Web of Science.es
dc.description.abstractIn this study, the authors investigated how extreme electrical fields affect charge distribution of metallic surfaces and bond character at the moment of evaporation. The surface structure and neighborhood chemistry were also studied as a function of various field evaporation pathways. Density functional theory (DFT) was used to model the surface bonding and charge distribution and then correlate the DFT results with experimental results by comparing the calculated evaporation fields with atom probe tomography measurements. The evaporation fields of different surface neighborhood chemistries in L1(2)-Al3Sc were calculated, with the Sc atoms occupying the corners of a cubic unit cell and the Al atoms occupying the face centers. Al-Al surface atoms are found via DFT to be more likely to evaporate as dimers because of the Al-Al shared charge density. In contrast, Al-Sc evaporates as single ions due to the increased density localized around the Sc atom. This difference in evaporation behavior correlates with the resistance to degradation under extreme fields. This work allows better interpretation of the atom probe data by clarifying the relationship between different evaporation events and the role of surface and subsurface chemistry. (C) 2016 Author(s).es
dc.description.urihttp://avs.scitation.org/doi/10.1116/1.4964833
dc.identifier.citationJournal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films 34, 061404 (2016)es
dc.identifier.issn0734-2101
dc.identifier.otherDOI: 10.1116/1.4964833
dc.identifier.urihttp://repositorio.unab.cl/xmlui/handle/ria/3356
dc.language.isoenes
dc.publisherA V S AMER INST PHYSICSes
dc.subjectATOM-PROBE TOMOGRAPHYes
dc.subjectEVAPORATION BEHAVIORes
dc.subjectRECONSTRUCTIONes
dc.subject1ST-PRINCIPLESes
dc.subjectINSULATORSes
dc.subjectDEPENDENCEes
dc.subjectADSORPTIONes
dc.subjectENERGETICSes
dc.subjectSIMULATIONes
dc.subjectCHEMISTRYes
dc.titleImpact of extreme electrical fields on charge density distributions in Al3Sc alloyes
dc.typeArtículoes
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