000128016 001__ 128016
000128016 005__ 20241125101137.0
000128016 0247_ $$2doi$$a10.1007/s10853-023-08810-y
000128016 0248_ $$2sideral$$a135175
000128016 037__ $$aART-2023-135175
000128016 041__ $$aeng
000128016 100__ $$aSáenz Ezquerro, Carlos
000128016 245__ $$aMolecular modelling of graphene nanoribbons on the effect of porosity and oxidation on the mechanical and thermal properties
000128016 260__ $$c2023
000128016 5060_ $$aAccess copy available to the general public$$fUnrestricted
000128016 5203_ $$aGraphene is considered as the most promising nanomaterial of the recent decades given the huge amount of studies that have been performed to characterize its outstanding properties and in searching of novel applications. Following this tendency, this study covers the modelling of graphene nanoribbons (GNRs) with the aim of analyzing the effect of porosity and oxidation on the tensile mechanical properties and in-plane thermal conductivity through molecular dynamics (MD). Using quasi-static simulations the mechanical properties were evaluated in first place. A ‘hardening’ mechanism was observed for GNRs at porosities below 1%, i.e. perfect or near-perfect GNRs, by which the GNRs could withstand higher loading levels. This hardening effect was manifested in the carbon network by the generation of dislocation lines formed by pentagon-heptagon pairs (5–7 defects), which acted as a stress reliever. The failure of GNRs was produced as a tearing mechanism with cracks growing along the armchair or zigzag directions. The porosity affected all the analysed tensile mechanical properties (i.e., Young’s modulus, Poisson’s ratio, tensile strength and deformation at break), but with different tendency in the fracture properties due to the presence or absence of hardening behaviour in the GNRs. Nevertheless, the oxidation affected only the tensile modulus and Poisson’s ratio but not to the tensile strength and deformation at break. The thermal conductivity of the GNRs was affected either by the porosity and oxidation. Pores and oxidation groups acted as phonon scatterers since they disrupted the carbon network by the generation of vacancies or out-of-plane carbons, respectively, which decreased the phonon mean free path and thus the thermal conductivity. In conclusion, the porosity and oxidation of GNRs greatly determine the tensile mechanical properties and in-plane thermal conductivity of such materials and must be considered when tuning the synthetic pathways.
Graphical abstract
The effect of porosity and oxidation on the tensile mechanical and thermal conductivity properties of graphene nanoribbons are evaluated through molecular dynamics simulations.
000128016 540__ $$9info:eu-repo/semantics/openAccess$$aby$$uhttp://creativecommons.org/licenses/by/3.0/es/
000128016 590__ $$a3.5$$b2023
000128016 592__ $$a0.781$$b2023
000128016 591__ $$aMATERIALS SCIENCE, MULTIDISCIPLINARY$$b185 / 439 = 0.421$$c2023$$dQ2$$eT2
000128016 593__ $$aMechanical Engineering$$c2023$$dQ1
000128016 593__ $$aMechanics of Materials$$c2023$$dQ1
000128016 593__ $$aPolymers and Plastics$$c2023$$dQ1
000128016 593__ $$aMaterials Science (miscellaneous)$$c2023$$dQ2
000128016 593__ $$aCeramics and Composites$$c2023$$dQ2
000128016 594__ $$a7.9$$b2023
000128016 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000128016 700__ $$aLaspalas, Manuel
000128016 700__ $$0(orcid)0000-0002-9864-7683$$aGarcía Aznar, José Manuel$$uUniversidad de Zaragoza
000128016 700__ $$aCastelar Ariza, Susana
000128016 700__ $$aChiminelli, Agustín
000128016 7102_ $$15004$$2605$$aUniversidad de Zaragoza$$bDpto. Ingeniería Mecánica$$cÁrea Mec.Med.Cont. y Teor.Est.
000128016 773__ $$g58, 33 (2023), 13295-13316$$pJ. Mater. Sci.$$tJOURNAL OF MATERIALS SCIENCE$$x0022-2461
000128016 8564_ $$s10363585$$uhttps://zaguan.unizar.es/record/128016/files/texto_completo.pdf$$yVersión publicada
000128016 8564_ $$s2150113$$uhttps://zaguan.unizar.es/record/128016/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000128016 909CO $$ooai:zaguan.unizar.es:128016$$particulos$$pdriver
000128016 951__ $$a2024-11-22-12:01:17
000128016 980__ $$aARTICLE