Related papers: The classical molecular dynamics simulation of gra…
It has been indicated that the path forward for the widespread usage of ferroelectric (FE) materials may be considerably facilitated through the reduction of programming voltages to on-chip logic compatible values of < 1 V. Obstacles…
Interfacial interactions allow the electronic properties of graphene to be modified, as recently demonstrated by the appearance of satellite Dirac cones in the band structure of graphene on hexagonal boron nitride (hBN) substrates. Ongoing…
Defect engineering via parallel cracks has been proposed as a route to tailor the fracture response of graphene. However, atomistic fracture predictions can be strongly sensitive to the interatomic potential. Here, we quantify the effect of…
We study the influence of transverse electric fields on the interfacial forces between a graphene layer and a carbon nanotube tip by means of atomistic simulations, in which a Gaussian regularized charge-dipole potential is combined with…
Soft lubricated contacts exhibit complex interfacial behaviours governed by the coupled effects of multiscale surface roughness and non-linear fluid-solid interactions. Accurately capturing this interplay across thin-film flows is…
Twisted graphene layers exhibit extremely low friction for relative sliding. Nevertheless, previous studies suggest that the area contribution to friction for commensurate moir\'e systems is finite and might restrict macroscopic…
Moir\'e systems have emerged in recent years as a rich platform to study strong correlations. Here, we will discuss a simple, experimentally feasible setup based on periodically strained graphene that reproduces several key aspects of…
Monte Carlo simulation of a 2+1 dimensional model of voltage-biased bilayer graphene, consisting of relativistic fermions with chemical potential mu coupled to charged excitations with opposite sign on each layer, has exposed non-canonical…
We introduce interatomic potentials for tungsten in the bcc crystal phase and its defects within the Gaussian Approximation Potential (GAP) framework, fitted to a database of first principles density functional theory (DFT) calculations. We…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
Recent advances in machine learning, specifically transformer architecture, have led to significant advancements in commercial domains. These powerful models have demonstrated superior capability to learn complex relationships and often…
Twisted graphene based moir\'e heterostructures host a flat band at the magic angles where the kinetic energy of the charge carriers is quenched and interaction effects dominate. This results in emergent phases such as superconductors and…
We combine high-level theoretical and \emph{ab initio} understanding of graphite to develop a simple, parametrised force-field model of interlayer binding in graphite, including the difficult non-pairwise-additive coupled-fluctuation…
The dynamical properties of the high-density Ru(001)-(1$\times$1)-O phase has been investigated by a combined high-resolution electron energy loss spectroscopy and density functional theory study. Due to a strong static outward relaxation…
We present a promising coarse-graining strategy for linking micro- and mesoscales of soft matter systems. The approach is based on effective pairwise interaction potentials obtained from detailed atomistic molecular dynamics (MD)…
One of the many remarkable properties of graphene is that in the low energy limit the dynamics of its electrons can be effectively described by the massless Dirac equation. This has prompted investigations of graphene based on the lattice…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
Graphene is considered an ideal filler for the production of multifunctional nanocomposites; as a result, considerable efforts have been focused on the evaluation and modeling of its reinforcement characteristics. In this work, we modelled…
With the ability to selectively control ionic flux, biological protein ion channels perform a fundamental role in many physiological processes. For practical applications that require the functionality of a biological ion channel, graphene…
Interfacial adhesion between graphene and a SiO2 substrate is studied by density functional theory (DFT) with dispersion corrections. The results demonstrate the van der Waals (vdW) interaction as the predominate mechanism for the…