Related papers: The classical molecular dynamics simulation of gra…
Molecular dynamics is a powerful simulation tool to explore material properties. Most of the realistic material systems are too large to be simulated with first-principles molecular dynamics. Classical molecular dynamics has lower…
We present a multi-scale density functional theory (DFT) informed molecular dynamics and tight-binding (TB) approach to capture the interdependent atomic and electronic structures of twisted bilayer graphene. We calibrate the flat band…
This work describes the development of a third-generation charge optimized many-body (COMB3) potential for Al-C and its application to the investigation of aluminum/graphene nanostructures. In particular, the new COMB3 potential was used to…
This study presents a novel, versatile traction force microscopy framework for quantifying three-dimensional (3D) interfacial forces during bio-adhesion by integrating in situ stereo digital image correlation with finite element (FE)…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is…
We achieve fine tuning of graphene effective doping by applying ultrahigh pressures (> 10 GPa) using Atomic Force Microscopy (AFM) diamond tips. Specific areas in graphene flakes are irreversibly flattened against a SiO2 substrate. Our work…
Graphene is a material of excellent mechanical properties, which make it an ideal fiber for reinforcing metal. Since iron is the most used metal in the world, reinforcing iron with graphene can reduce the overall requirement of material in…
The structural relaxation of multilayer graphene is essential in describing the interesting electronic properties induced by intentional misalignment of successive layers, including the recently reported superconductivity in twisted bilayer…
The experimental demonstration of pseudo-magnetic fields exceeding 300 T in graphene [2] nanobubbles represents considerable challenge for the present theory connecting the emergence of gauge fields due to strain in the underlying lattice.…
Silicon is an important material and many empirical interatomic potentials have been developed for atomistic simulations of it. Among them, the Tersoff potential and its variants are the most popular ones. However, all the existing…
Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of…
We introduce a torsional force field for sp$^2$ carbon to augment an in-plane atomistic potential of a previous work (Kalosakas et al, J. Appl. Phys. {\bf 113}, 134307 (2013)) so that it is applicable to out-of-plane deformations of…
We present a comprehensive first-principles Density Functional Theory (DFT) analyses of the interfacial strength and bonding mechanisms between crystalline and amorphous selenium(Se) with graphene(Gr), a promising duo for energy storage…
Traditional force-fields cannot model chemical reactivity, and suffer from low generality without re-fitting. Neural network potentials promise to address these problems, offering energies and forces with near ab-initio accuracy at low…
Molecular dynamics (MD) simulations were performed to study the formation process of nanopores in a suspended graphene sheet irradiated by using energetic ions though a mask. By controlling the ion parameters including mass, energy and…
Realization of a free-standing graphene is always a demanding task. Here we use scanning probe microscopy and spectroscopy to study the crystallographic structure and electronic properties of the uniform free-standing graphene layers…
High quality epitaxial graphene films can be applied as templates for tailoring graphene-substrate interfaces that allow for precise control of the charge carrier behavior in graphene through doping and many-body effects. By combining…
By means of numerical simulations, we explore possible effects of a special interparticle interaction potential which is a function of external and internal conditions of graphene-like systems. In addition to the electromagnetic…
A kinetic model called the $\nu$-model is proposed to replace the complicated Boltzmann collision operator in the simulation of rarefied flows of monatomic gas. The model follows the relaxation-time approximation, but the collision…