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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Atomic-scale finite element modelling of mechanical behaviour of graphene nanoribbons

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Author(s):
Damasceno, D. A. [1] ; Mesquita, E. [1] ; Rajapakse, R. K. N. D. [2] ; Pavanello, R. [1]
Total Authors: 4
Affiliation:
[1] Univ Estadual Campinas, Dept Computat Mech, Campinas, SP - Brazil
[2] Simon Fraser Univ, Sch Engn Sci, Burnaby, BC V5 1S6 - Canada
Total Affiliations: 2
Document type: Journal article
Source: INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN; v. 15, n. 1, p. 145-157, MAR 2019.
Web of Science Citations: 0
Abstract

Experimental characterization of Graphene NanoRibbons (GNRs) is still an expensive task and computational simulations are therefore seen as a practical option to study the properties and mechanical response of GNRs. Design of GNR elements in various nanotechnology devices can be approached through molecular dynamics simulations. This study demonstrates that the atomic-scale finite element method (AFEM) based on the second generation REBO potential is an efficient and accurate alternative to the molecular dynamics simulation of GNRs. Special atomic finite elements are proposed to model graphene edges. Extensive comparisons are presented with MD solutions to establish the accuracy of AFEM. It is also shown that the Tersoff potential is not accurate for GNR modeling. The study demonstrates the influence of chirality and size on design parameters such as tensile strength and stiffness. Graphene is stronger and stiffer in the zigzag direction compared to the armchair direction. Armchair GNRs shows a minor dependence of tensile strength and elastic modulus on size whereas in the case of zigzag GNRs both modulus and strength show a significant size dependency. The size-dependency trend noted in the present study is different from the previously reported MD solutions for GNRs but qualitatively agrees with experimental results. Based on the present study, AFEM can be considered a highly efficient computational tool for analysis and design of GNRs. (AU)

FAPESP's process: 12/17948-4 - Development of Simulation Techniques for Dynamic Soil-Structure Interaction Applied to Modeling of the Foundation Response of Nano-Facilities and Synchrotron Light Laboratories
Grantee:Josué Labaki Silva
Support type: Scholarships in Brazil - Post-Doctorate
FAPESP's process: 15/00209-2 - Development of simulation techniques for dynamic soil-structure interaction applied to the modeling of the foundation response of Nano-Facilities and synchrotron light laboratories, phase 2
Grantee:Josué Labaki Silva
Support type: Scholarships abroad - Research Internship - Post-doctor
FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
Grantee:Munir Salomao Skaf
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 13/23085-1 - Development of simulation techniques for dynamic soil-structure interaction applied to modeling of the foundation response of Nano-Facilities and synchrotron light laboratories
Grantee:Josué Labaki Silva
Support type: Scholarships abroad - Research Internship - Post-doctor