000015210 001__ 15210
000015210 005__ 20161115100214.0
000015210 04107 $$aeng
000015210 046__ $$k2016-08-21
000015210 100__ $$aGuin, Laurent
000015210 24500 $$aMolecular dynamics based cohesive zone model for polycrystalline graphene

000015210 24630 $$n24.$$p24th International Congress of Theoretical and Applied Mechanics - Book of Papers
000015210 260__ $$bInternational Union of Theoretical and Applied Mechanics, 2016
000015210 506__ $$arestricted
000015210 520__ $$2eng$$aCurrent continuum models of graphene do not specifically include grain boundaries properties. Through molecular dynamics simulations of graphene bicrystals we develop cohesive zone models of graphene grain boundaries. This atomistic to continuum scale bridging, based on local averages of atomic quantities raises issues regarding the quantitative aspect of the derived laws due to the influence of the size of the volume elements. We address this issue and deal with the energetic consistency of the derived law by estimating the fracture toughness of the grain boundaries through a global energetic analysis. The two high angle grain boundaries investigated show fracture properties comparable to that of pristine graphene.

000015210 540__ $$aText je chráněný podle autorského zákona č. 121/2000 Sb.
000015210 653__ $$a

000015210 7112_ $$a24th International Congress of Theoretical and Applied Mechanics$$cMontreal (CA)$$d2016-08-21 / 2016-08-26$$gICTAM2016
000015210 720__ $$aGuin, Laurent
000015210 8560_ $$ffischerc@itam.cas.cz
000015210 8564_ $$s231385$$uhttps://invenio.itam.cas.cz/record/15210/files/TS.SM05-5.04.pdf$$yOriginal version of the author's contribution as presented on CD,  page 2070, code TS.SM05-5.04
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000015210 962__ $$r13812
000015210 980__ $$aPAPER