Please use this identifier to cite or link to this item: https://doi.org/10.15480/882.1637
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dc.contributor.authorElsner, Beatrix A. M.-
dc.contributor.authorMüller, Stefan-
dc.contributor.authorBargmann, Swantje-
dc.contributor.authorWeißmüller, Jörg-
dc.date.accessioned2018-05-11T09:08:19Z-
dc.date.available2018-05-11T09:08:19Z-
dc.date.issued2016-11-20-
dc.identifier.citationActa Materialia (124): 468-477 (2017)de_DE
dc.identifier.issn1359-6454de_DE
dc.identifier.urihttp://tubdok.tub.tuhh.de/handle/11420/1640-
dc.description.abstractPredicting the influence of the surface on the effective elastic properties of nanoscale structures and nanomaterials remains a challenge, which we here address on both levels, continuum and atomic. Density Functional Theory (DFT) computation at the atomic level yields the first reliable surface excess elastic parameters for the (111) and (001) surfaces of gold. At the continuum level, we derive closed-form expressions for the effective elastic behavior that can be combined with the DFT-derived excess elastic parameters to obtain the effective axial, torsion, and bending stiffness of circular nanowires with surface excess elasticity. The two approaches use different reference frames, and we emphasize the need for consistent stress definitions and for conversion between the separate stress measures when transferring results between the approaches. We present excess elastic parameters separately for Cauchy and 2nd Piola-Kirchhoff stresses, demonstrating that the conversion substantially modifies their numerical value and may even invert their sign. The results afford an assessment of the contribution of the surface excess elastic parameters to the effective elastic response of nanoscale beams or wires. This assessment sheds doubt on earlier suggestions relating experimental observations of an effective stiffening or softening at small size to the excess elasticity of clean surfaces.en
dc.language.isoende_DE
dc.publisherElsevierde_DE
dc.relation.ispartofActa materialiade_DE
dc.rightsCC BY NC NDde_DE
dc.rightsinfo:eu-repo/semantics/openAccess-
dc.subjectsurface excess elastic parametersde_DE
dc.subjectsurface lamé constantsde_DE
dc.subjectnanoelasticityde_DE
dc.subjectnanowirede_DE
dc.subjectdensity functional theoryde_DE
dc.subject.ddc620: Ingenieurwissenschaftende_DE
dc.titleSurface excess elasticity of gold: ab initio coefficients and impact on the effective elastic response of nanowiresde_DE
dc.typeArticlede_DE
dc.identifier.urnurn:nbn:de:gbv:830-88220650-
dc.identifier.doi10.15480/882.1637-
dc.type.diniarticle-
dc.subject.ddccode620-
dcterms.DCMITypeText-
tuhh.identifier.urnurn:nbn:de:gbv:830-88220650de_DE
tuhh.oai.showtrue-
dc.identifier.hdl11420/1640-
tuhh.abstract.englishPredicting the influence of the surface on the effective elastic properties of nanoscale structures and nanomaterials remains a challenge, which we here address on both levels, continuum and atomic. Density Functional Theory (DFT) computation at the atomic level yields the first reliable surface excess elastic parameters for the (111) and (001) surfaces of gold. At the continuum level, we derive closed-form expressions for the effective elastic behavior that can be combined with the DFT-derived excess elastic parameters to obtain the effective axial, torsion, and bending stiffness of circular nanowires with surface excess elasticity. The two approaches use different reference frames, and we emphasize the need for consistent stress definitions and for conversion between the separate stress measures when transferring results between the approaches. We present excess elastic parameters separately for Cauchy and 2nd Piola-Kirchhoff stresses, demonstrating that the conversion substantially modifies their numerical value and may even invert their sign. The results afford an assessment of the contribution of the surface excess elastic parameters to the effective elastic response of nanoscale beams or wires. This assessment sheds doubt on earlier suggestions relating experimental observations of an effective stiffening or softening at small size to the excess elasticity of clean surfaces.de_DE
tuhh.publisher.doi10.1016/j.actamat.2016.10.066-
tuhh.publication.instituteKeramische Hochleistungswerkstoffe M-9de_DE
tuhh.identifier.doi10.15480/882.1637-
tuhh.type.opus(wissenschaftlicher) Artikelde
tuhh.institute.germanKeramische Hochleistungswerkstoffe M-9de
tuhh.institute.englishKeramische Hochleistungswerkstoffe M-9de_DE
tuhh.gvk.hasppnfalse-
tuhh.hasurnfalse-
openaire.rightsinfo:eu-repo/semantics/openAccessde_DE
dc.type.driverarticle-
dc.rights.ccby-nc-ndde_DE
dc.rights.ccversion4.0de_DE
dc.type.casraiJournal Articleen
tuhh.container.volume124de_DE
tuhh.container.startpage468de_DE
tuhh.container.endpage477de_DE
dc.rights.nationallicensefalsede_DE
item.fulltextWith Fulltext-
item.creatorOrcidElsner, Beatrix A. M.-
item.creatorOrcidMüller, Stefan-
item.creatorOrcidBargmann, Swantje-
item.creatorOrcidWeißmüller, Jörg-
item.creatorGNDElsner, Beatrix A. M.-
item.creatorGNDMüller, Stefan-
item.creatorGNDBargmann, Swantje-
item.creatorGNDWeißmüller, Jörg-
item.grantfulltextopen-
crisitem.author.deptKeramische Hochleistungswerkstoffe M-9-
crisitem.author.deptKontinuums- und Werkstoffmechanik M-15-
crisitem.author.deptWerkstoffphysik und -technologie M-22-
crisitem.author.orcid0000-0003-4244-1886-
crisitem.author.orcid0000-0001-7403-7066-
crisitem.author.orcid0000-0002-8958-4414-
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