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One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…
The concept of the diode is usually applied to electronic and thermal devices but very rarely for mechanical ones. A recently proposed fracture rectification effect in polymer-based structures with triangular voids defects has motivated us…
Fracture toughness ($K_\mathrm{Ic}$) and fracture strength ($\sigma_\mathrm{f}$) are key criteria in the selection and design of reliable ceramics. However, their experimental characterization remains challenging -- especially for ceramic…
Proceeding from the model of a two-dimensional elastic continuum, we describe the characteristic features of thermal expansion of graphene using an approach that goes beyond the quasi-harmonic approximation. The negative value of the…
Graphene has become in last decades a paradigmatic example of two-dimensional and so-called van-der-Waals layered materials, showing large anisotropy in their physical properties. Here we study the elastic properties and mechanical…
We investigate the fine structure of graphene on iridium, which is a model for graphene weakly interacting with a transition metal substrate. Even the highest quality epitaxial graphene displays tiny imperfections, i.e. small biaxial…
Computer experiments concerning interactions between a graphite surface and the rigid pyramidal nanoasperity of a friction force microscope tip when it is brought close to and retracted from the graphitic sample are presented. Covalent…
Atomistic simulation was performed to study the mechanical properties of few layer graphene (FLG) in conjunction with monlayer graphene (MLG) under uniaxial elongation by systematically increasing the layer number from one to six. We found…
Thermal conduction was explored and discussed through a combined theoretical and simulation approach in this work. The thermal conductivity k of polycrystalline graphene was calculated by molecular dynamics simulations based on a hexagonal…
This work proposes an investigation on the scaling of the structural strength of polymer/graphene nanocomposites. To this end, fracture tests on geometrically scaled Single Edge Notch Bending (SENB) specimens with varying contents of…
Wellbore cooldown is often employed before well stimulation and/or hydraulic fracture stress testing in EGS and high temperature petroleum reservoirs. The thermo-elastic stress resulting from heat conduction during the cooling activity can…
Approach-to-equilibrium molecular dynamics simulations have been used to study thermal transport in nanocrystalline graphene sheets. Nanostructured graphene has been created using an iterative process for grain growth from initial seeds…
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…
Graphene has been studied in detail due to its mechanical, electrical, and thermal properties. It is well documented that the introduction of dopants or defects in the lattice can be used to tune material properties for a specific…
Two experimental studies reported the spontaneous formation of amorphous and crystalline structures of C60 intercalated between graphene and a substrate. They observed interesting phenomena ranging from reaction between C60 molecules under…
Graphene, as a passivation layer, can be used to protect the black phosphorus from the chemical reaction with surrounding oxygen and water. However, black phosphorus and graphene heterostructures have low efficiency of heat dissipation due…
Graphene oxide (GO) exhibits rich chemical heterogeneity that strongly influences its structural, thermal, and mechanical properties, yet quantitatively linking reduction chemistry to heat transport remains challenging. In this work, we…
In this work, we extend a phase-field approach for pressurized fractures to non-isothermal settings. Specifically, the pressure and the temperature are given quantities and the emphasis is on the correct modeling of the interface laws…
Carbon nanoscroll is a unique topologically open configuration of graphene nanoribbon possessing outstanding properties and application perspectives due to its morphology. However molecular dynamics study of nanoscrolls with more than a few…
Straintronic devices made of carbon-based materials have been pushed up due to the graphene high mechanical flexibility and the possibility of interesting changes in transport properties. Properly designed strained systems have been…