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Effect of Interatomic Potential on Simulation of Fracture Behavior of Cu/Graphene Composite: A Molecular Dynamics Study.
- Source :
- Applied Sciences (2076-3417); Jan2023, Vol. 13 Issue 2, p916, 13p
- Publication Year :
- 2023
-
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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 20763417
- Volume :
- 13
- Issue :
- 2
- Database :
- Complementary Index
- Journal :
- Applied Sciences (2076-3417)
- Publication Type :
- Academic Journal
- Accession number :
- 161421332
- Full Text :
- https://doi.org/10.3390/app13020916