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Molecular dynamics simulation of thermal ripples in graphene with bond-order-informed harmonic constraints

Published

Author(s)

Alexander Y. Smolyanitsky

Abstract

We describe the results of atomistic molecular dynamics simulations of thermal rippling in graphene, obtained with a simple, low computational cost, harmonic constraint model. The constraint stiffness values are calculated directly from the bond order interatomic potential describing carbon bonding in graphene. The dynamic corrugation morphologies obtained at various temperatures are consistent with those obtained with the bond-order potential, and the Modified Embedded Atom Method, as well as with previously reported findings. We explain the observed differences by identifying activation of long transverse waves as a dominant out-of-plane relaxation mechanism in the harmonic constraint model, as compared with more detailed atomistic interactions. Our results indicate possible use for the harmonic constraint model in simplified multicomponent dynamic simulations including atomically thin layers.
Citation
Journal of Chemical Physics
Volume
25
Issue
48

Keywords

graphene, atomically thin layer, molecular dynamics, thermal effects, nanotechnology, simulation

Citation

Smolyanitsky, A. (2014), Molecular dynamics simulation of thermal ripples in graphene with bond-order-informed harmonic constraints, Journal of Chemical Physics, [online], https://doi.org/10.1088/0957-4484/25/48/485701 (Accessed April 19, 2024)
Created November 7, 2014, Updated November 10, 2018