Restriction of macroscopic structural superlubricity due to structure relaxation by the example of twisted graphene bilayer
arXiv:2502.13758 · doi:10.1103/PhysRevMaterials.9.024002
Abstract
The effect of structure relaxation on the potential energy surface (PES) of interlayer interaction of twisted graphene bilayer is studied for a set of commensurate moiré systems using the registry-dependent empirical potential of Kolmogorov and Crespi. It is found that the influence of structure relaxation on the amplitude of PES corrugations (determining static friction) depends on the unit cell size (or related twist angle) of the moiré system. For moiré systems with the smallest unit cells, the amplitudes of PES corrugations calculated with and without account of structure relaxation are approximately the same. However, for large unit cell sizes, the structure relaxation can lead to an increase of PES corrugations by orders of magnitude. This means that structure relaxation can provide the main contribution into the static friction of a superlubric system under certain conditions (such as the contact size and twist angle). Moreover, the change of the PES type because of structure relaxation from a trigonal lattice of maxima to a trigonal lattice of minima is observed for the systems with the moiré patterns (5,1) and (5,3). Based on the results obtained, possible crossovers between static friction modes taking place upon changing the twist angle in a macroscopic superlubric system consisting of identical layers are discussed. Additionally it is shown that the PES for relaxed structures can still be approximated by the first Fourier harmonics compatible with symmetries of twisted layers analogously to the PES for rigid layers.
11 pages, 4 figures
References in corpus (30)
- Atomic and electronic reconstruction at van der Waals interface in twisted bilayer graphene
- Self-retracting motion of graphite micro-flakes: superlubricity in micrometer scale
- Strain Solitons and Topological Defects in Bilayer Graphene
- Superlubricity of Graphene Nanoribbons on Gold Surfaces
- Origin of band gaps in graphene on hexagonal boron nitride
- Simple Microscopic Theory of Amontons' Laws for Static Friction
- Ab-Initio Theory of Moiré Superlattice Bands in Layered Two-Dimensional Materials
- Topologically Protected Helical States in Minimally Twisted Bilayer Graphene
- Tunable macroscale structural superlubricity in two-layer graphene via strain engineering
- Commensurate-incommensurate phase transition in bilayer graphene
- Superlubric to stick-slip sliding of incommensurate graphene flakes on graphite
- Atomistic simulations of the sliding friction of graphene flakes
- Interlayer coupling in rotationally faulted multilayer graphenes
- (In)commensurability, scaling and multiplicity of friction in nanocrystals and application to gold nanocrystals on graphite
- Barriers to motion and rotation of graphene layers based on measurements of shear mode frequencies
- Modeling of graphene-based NEMS
- Molecular dynamics simulation of the self-retracting motion of a graphene flake
- Dislocations in stacking and commensurate-incommensurate phase transition in bilayer graphene and hexagonal boron nitride
- Interlayer interaction and related properties of bilayer hexagonal boron nitride: ab initio study
- Commensurate-incommensurate phase transition and a network of domain walls in bilayer graphene with a biaxially stretched layer
- Stacking in incommensurate graphene/hexagonal-boron-nitride heterostructures based on ab initio study of interlayer interaction
- Atomic-scale defects restricting structural superlubricity: Ab initio study study on the example of the twisted graphene bilayer
- Nanomechanical Properties and Phase Transitions in a Double-Walled (5,5)@(10,10) Carbon Nanotube: ab initio Calculations
- AA stacking, tribological and electronic properties of double-layer graphene with krypton spacer
- Energetics and Structure of Domain Wall Networks in Minimally Twisted Bilayer Graphene under Strain
- Universal description of potential energy surface of interlayer interaction in two-dimensional materials by first spatial Fourier harmonics
- Atomistic mechanism of friction force independence on the normal load and other friction laws for dynamic structural superlubricity
- Nanotube-based scanning rotational microscope
- Edge stacking dislocations in two-dimensional bilayers with a small lattice mismatch
- Interlayer interaction, shear vibrational mode, and tribological properties of two-dimensional bilayers with a commensurate moiré pattern