Related papers: Molecular dynamics simulation of melting of finite…
Understanding the interaction mechanics between graphene layers and co-axial carbon nanotubes (CNTs) is essential for modeling graphene and CNT-based nanoelectromechanical systems. This work proposes a new continuum contact model to study…
We present an accurate interatomic potential for graphene, constructed using the Gaussian Approximation Potential (GAP) machine learning methodology. This GAP model obtains a faithful representation of a density functional theory (DFT)…
With use of simulated friction force microscopy, we study the effect of varying temperature on the frictional properties of suspended graphene. In contrast with the theory of thermally activated friction on the surfaces of three-dimensional…
Experiments [1] have shown that auto-kirigami structures can grow on the surface of graphene because the graphene-graphene adhesion energy is greater than the graphene-substrate interaction. In this work molecular dynamics (MD) simulations…
Thermal fluctuations of single layer hydrogenated graphene (graphane) are investigated using large scale atomistic simulations. By analyzing the mean square value of the height fluctuations $<h^2>$ and the height-height correlation function…
Using atomistic simulations we determine the roughness and the thermal properties of a suspended graphane sheet. As compared to graphene we found that hydrogenated graphene has: 1) a larger thermal contraction, 2) the roughness exponent at…
Theory of the Casimir effect for a flat graphene layer interacting with a parallel flat material is presented in detail. The high-temperature asymptotics of a free energy in a graphene-metal system coincides with a Drude high-temperature…
Graphene exhibits extraordinary electronic and mechanical properties, and extremely high thermal conductivity. Being a very stable atomically thick membrane that can be suspended between two leads, graphene provides a perfect test platform…
In this study we report our numerical results on finite temperature non-interacting dynamical polarization function, plasmon modes and electron energy loss function of doped single layer gapped graphene within the random phase…
The Young's modulus of graphene is investigated through the intrinsic thermal vibration in graphene which is `observed' by molecular dynamics, and the results agree quite well with the recent experiment [Science \textbf{321}, 385 (2008)].…
Ab-initio density functional perturbation theory (DFPT) has been employed to study thermodynamical properties of pure and doped graphene sheet and the results have been compared with available theoretical and experimental data. The…
In spite of years of intense research, graphene continues to produce surprising results. Recently, it was experimentally observed that under certain conditions graphene can self-drive its tearing and peeling from substrates. This process…
This paper is an expanded edition of the rapid communication published several years ago by the author (Phys. Rev. B, v76, 041402(R), 2007) on the simulation of wetting transition of water on graphite, aiming to provide more details on the…
By using the density functional theory (DFT) combined with the molecular dynamics (MD) simulations, structural and electronic properties of mono-vacancy (MV) defect in M\"obius strip formed from graphene are investigated. Two kinds of MV…
In addition to its exotic electronic properties graphene exhibits unusually high intrinsic thermal conductivity. The physics of phonons - the main heat carriers in graphene - was shown to be substantially different in two-dimensional (2D)…
First-principles molecular dynamics simulations of heat transport in systems with large-scale structural features are challenging due to their high computational cost. Here, using polycrystalline graphene as a case study, we demonstrate the…
We compare the two-dimensional (2D) plasmon dispersion relations for monolayer graphene when the sample is doped with carriers in the conduction band and the temperature $T$ is zero with the case when the temperature is finite and there is…
Melting is a high temperature process that requires extensive sampling of configuration space, thus making melting temperature prediction computationally very expensive and challenging. Over the past few years, I have built two methods to…
We demonstrate the high stability of simulated graphene hyperbolic pseudospheres under large externally imposed deformations and high temperature annealing. Hyperbolic pseudospheres are produced in a two-step Molecular Dynamics simulation…
Temperature gradients developed at ultra-high temperatures create a challenge for temperature measurements that are required for material processing. At ultra-high temperatures, the components of the system can react and change phases…