A review on the mechanical and thermal properties of graphene and graphene-based polymer nanocomposites: understanding of modelling and MD simulation

A Kumar, K Sharma, AR Dixit - Molecular Simulation, 2020 - Taylor & Francis
Simulation of molecular dynamics (MD) allows mimicking the systematic variation of
mechanical properties beyond the capacity of experimental methods. In this review, the …

Comprehensive molecular dynamics studies of the ballistic resistance of multilayer graphene-polymer composite

MAN Dewapriya, SA Meguid - Computational Materials Science, 2019 - Elsevier
Unlike most existing works, where the focus has been to study the ballistic performance of
single and multilayer graphene sheets, our research is concerned with the ballistic …

Nano-level damage characterization of graphene/polymer cohesive interface under tensile separation

SSR Koloor, SM Rahimian-Koloor, A Karimzadeh… - Polymers, 2019 - mdpi.com
The mechanical behavior of graphene/polymer interfaces in the graphene-reinforced epoxy
nanocomposite is one of the factors that dictates the deformation and damage response of …

[HTML][HTML] Determination of random material properties of graphene sheets with different types of defects

D Savvas, G Stefanou - Composites Part B: Engineering, 2018 - Elsevier
This paper presents a computational procedure for the determination of the stochastic
material properties of graphene with different types and density of defects. The lattice of …

Tailoring fracture strength of graphene

MAN Dewapriya, SA Meguid - Computational Materials Science, 2018 - Elsevier
We conducted molecular dynamics simulations to investigate the atomistic edge crack–
vacancy interactions in graphene. We demonstrate that the crack–tip stress field of an …

Atomistic simulations of nanoscale crack-vacancy interaction in graphene

MAN Dewapriya, SA Meguid - Carbon, 2017 - Elsevier
Linear elastic fracture mechanics establishes the conditions necessary for crack arrest by
the introduction of a hole in its path. However, it is unclear how nanoscale crack-vacancy …

Atomistic modeling of out-of-plane deformation of a propagating Griffith crack in graphene

MAN Dewapriya, SA Meguid - Acta Mechanica, 2017 - Springer
Linear elastic fracture mechanics concepts have been widely used to characterize the
fracture of nanoscale materials. In these concepts, pre-existing cracks in two-dimensional …

Atomistic insights into aluminum doping effect on surface roughness of deposited ultra-thin silver films

Z Tian, H Yan, Q Peng, LJ Guo, S Zhou, C Ding, P Li… - Nanomaterials, 2021 - mdpi.com
Ultra-thin and continuous metallic silver films are attracting growing interest due to the
applications in flexible transparent conducting electrodes. The surface morphology and …

Atomistic modelling of crack-inclusion interaction in graphene

MAN Dewapriya, SA Meguid, R Rajapakse - Engineering Fracture …, 2018 - Elsevier
In continuum fracture mechanics, it is well established that the presence of crack near an
inclusion leads to a significant change in the crack-tip stress field. However, it is unclear how …

[HTML][HTML] Atomistic and continuum modelling of stress field at an inhomogeneity in graphene

MAN Dewapriya, R Rajapakse - Materials & Design, 2018 - Elsevier
The influence of an atomic inhomogeneity on the resulting stress field of a nanoscopic matrix
material can be remarkably different from the corresponding continuum descriptions due to …