Related papers: Effect of Interatomic Potential Choice on Fracture…
The thermo-mechanical coupling mechanism of graphene fracture under thermal gradients possesses rich applications whereas is hard to study due to its coupled non-equilibrium nature. We employ non-equilibrium molecular dynamics to study the…
Graphene is a material with potential applications in electric, thermal, and mechanical fields, and has seen significant advancements in growth methods that facilitate large-scale production. However, defects during growth and transfer to…
This paper explores the global Mode I fracture energy of a carbon fiber composite subject to a biaxial stress state at a crack tip, specifically in which one stress component is compressive and parallel to the crack. Based on an…
The prediction of atomistic fracture mechanisms in body-centred cubic (bcc) iron is essential for understanding its semi-brittle nature. Existing atomistic simulations of the crack-tip deformation mechanisms under mode-I loading based on…
The interaction between neighboring cracks has been shown to strongly influence the fracture behavior of graphene. While previous studies focused primarily on crack spacing, the role of crack width remains poorly understood. Here,…
We examine the fracture mechanics of tearing graphene. We present a molecular dynamics simulation of the propagation of cracks in clamped, free-standing graphene as a function of the out-of-plane force. The geometry is motivated by…
Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…
The chapter combines analytical (statistical-thermodynamic and kinetic) with numerical (Kubo-Greenwood-formalism-based) approaches used to ascertain an influence of the configurations of point (impurities, vacancies) and line (grain…
The mechanical integrity of composite materials depends primarily on the interface strength and the defect density of the reinforcement which is the provider of enhanced strength and stiffness. In the case of graphene/ polymer…
Graphene and some graphene like two dimensional materials; hexagonal boron nitride (hBN) and silicene have unique mechanical properties which severely limit the suitability of conventional theories used for common brittle and ductile…
Monolayer and multilayer graphene are promising materials for applications such as electronic devices, sensors, energy generation and storage, and medicine. In order to perform large-scale atomistic simulations of the mechanical and thermal…
A high dimensional artificial neural network interatomic potential for Mo is developed. To train and validate the potential density functional theory calculations on structures and properties that correlate to fracture, such as elastic…
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)…
In this work we have investigated the mechanical properties and fracture patterns of some graphene nanowiggles (GNWs). Graphene nanoribbons are finite graphene segments with a large aspect ratio, while GNWs are nonaligned periodic…
We present a new semi-empirical potential for graphene, which includes also an out-of-plane energy term. This novel potential is developed from density functional theory (DFT) calculations for small numbers of atoms, and can be used for…
Based on atomistic simulations, the nonlinear elastic properties of monolayer graphene nanoribbons under quasistatic uniaxial tension are predicted, emphasizing the effect of edge structures (armchair and zigzag, without and with hydrogen…
In functionally graded materials (FGMs) fabricated using directed energy deposition (DED) additive manufacturing (AM), cracks may form due to interdendritic stress during solidification, the formation of intermetallics, or the buildup of…
In this work, a combined modelling approach for crack propagation in defective graphene is presented. Molecular dynamics (MD) simulations are used to obtain material parameters (Young's modulus and Poisson ratio) and to determine the energy…
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…
One-dimensional defects in graphene have strong influence on its physical properties, such as electrical charge transport and mechanical strength. With enhanced chemical reactivity, such defects may also allow us to selectively…