Related papers: Multiscale mechanics of thermal gradient coupled g…
In this work a general framework for damage and fracture assessment including the effect of strain gradients is provided. Both mechanism-based and phenomenological strain gradient plasticity (SGP) theories are implemented numerically using…
Nanoscale materials display enhanced strength and toughness but also larger fluctuations and more pronounced size effects with respect to their macroscopic counterparts. Here we study the system size-dependence of the failure strength…
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)…
The authors report on synthesis and thermal properties of the electrically-conductive thermal interface materials with the hybrid graphene-metal particle fillers. The thermal conductivity of resulting composites was increased by ~500% in a…
We study thermal transport in folded graphene nanoribbons using molecular dynamics simulations and the non-equilibrium Green's function method. It is found that the thermal conductivity of flat graphene nanoribbons can be modulated by…
We investigate the transport properties of a graphene layer in the presence of Rashba spin-orbit interaction. Quite generally, spin-orbit interactions induce spin splittings and modifications of the graphene bandstructure. We calculate…
Graphane is a quasi-two-dimensional material consisting of a single layer of fully hydrogenated graphene, with a C:H ratio of 1. We study nuclear quantum effects in the so-called chair-graphane by using path-integral molecular dynamics…
In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…
Creating non-equilibrium states of matter with highly unequal electron and lattice temperatures allows unsurpassed insight into the dynamic coupling between electrons and ions through time-resolved energy relaxation measurements. Recent…
This paper presents a comprehensive computational framework for investigating thermo-elastic fracture in transversely isotropic materials, where classical linear elasticity fails to predict physically realistic behavior near stress…
Thermodynamic properties of graphene bilayers are studied by path-integral molecular dynamics (PIMD) simulations, considering quantization of vibrational modes and anharmonic effects. Bilayer graphene has been studied at temperatures…
We analyze the inelastic electron-electron scattering in undoped graphene within the Keldysh diagrammatic approach. We demonstrate that finite temperature strongly affects the screening properties of graphene, which, in turn, influences the…
In this work, distortion gradient plasticity is used to gain insight into material deformation ahead of a crack tip. This also constitutes the first fracture mechanics analysis of gradient plasticity theories adopting Nye's tensor as primal…
In twisted bilayer graphene, a unified understanding of the mechanisms governing temperature-dependent electronic spectra and thermodynamic properties remains controversial despite extensive theoretical efforts. Here, we present a…
As graphene became one of the most important materials today, there is a renewed interest on others similar structures. One example is silicene, the silicon analogue of graphene. It share some the remarkable graphene properties, such as the…
Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…
Graphene functionalized with catalytic transition metals offers high-performance gas sensing by coupling graphene's exceptional electronic transport properties with the metal's catalytic activity, yet the atomistic relationships connecting…
We theoretically study the Coulomb drag in graphene when there is a temperature difference between the layers. Within the degenerate limit for equal layer densities, we find that this can lead to significant deviations from the usual…
Accurate prediction of fracture toughness under complex loading conditions, like mixed mode I/II, is essential for reliable failure assessment. This paper aims to develop a machine learning framework for predicting fracture toughness and…
Morphology mediates the interplay between the structure and electronic transport in atomically thin nanoribbons such as graphene as the relaxation of edge stresses occurs preferentially via out-of-plane deflections. In the case of…