Effect of Interatomic Potential on Simulation of Fracture Behavior of Cu/Graphene Composite: A Molecular Dynamics Study
Source abstract
Abstract
Interatomic interaction potentials are compared using a molecular dynamics modeling method to choose the simplest, but most effective, model to describe the interaction of copper nanoparticles and graphene flakes. Three potentials are considered: (1) the bond-order potential; (2) a hybrid embedded-atom-method and Morse potential; and (3) the Morse potential. The interaction is investigated for crumpled graphene filled with copper nanoparticles to determine the possibility of obtaining a composite and the mechanical properties of this material. It is observed that not all potentials can be applied to describe the graphene–copper interaction in such a system. The bond-order potential potential takes into account various characteristics of the bond (for example, the angle of rotation and bond lengths); its application increases the simulation time and results in a strong interconnection between a metal nanoparticle and a graphene flake. The hybrid embedded-atom-method/Morse potential and the Morse potential show different results and lower bonding between graphene and copper. All the potentials enable a composite structure to be obtained; however, the resulting mechanical properties, such as strength, are different.
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Research context
OpenAlex topics: Microstructure and mechanical properties · Graphene research and applications · Carbon Nanotubes in Composites
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Institute for Metals Superplasticity Problems of RAS, Khalturina St., 39, Ufa 450001, Russia
Physical-Technical Institute, Ufa University of Science and Technology, Zaki Validi St., 32, Ufa 450076, Russia
Funding
State Assignment of IMSP RAS (Young Scientist Laboratory) · Republic of Bashkortostan
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