Simulation of molecular dynamics (MD) allows mimicking the systematic variation of
mechanical properties beyond the capacity of experimental methods. In this review, the …

Phosphorene, a single layer of black phosphorus, has attracted considerable attention
recently due to its intriguing structures and fascinating electronic properties. In particular, its …

Understanding fracture is critical to the design of resilient nanomaterials. Molecular
dynamics offers a way to study fracture at an atomistic level, but is computationally …

The gestalt of computational methods including physics-based molecular dynamics
simulations, data-driven machine learning (ML) models, and biologically-inspired genetic …

Material properties and fracture characteristics are among the most prominent parameters
that should be considered for a wide range of graphene applications. This article reviews …

Exceptional mechanical properties of graphene have been extensively studied and
leveraged in applications of a broad variety. The fine-tuning of the degree of graphene …

Molecular dynamics simulations were performed on graphene nano-ribbons (GNR) with
Stone-Wales defects to study their influence on the mechanical response of GNR under …

In this paper, the combined effect of domain size, lattice orientation and crack length on the
mechanical properties of Graphene, namely the yield strength and strain, are studied …

Atomically perfect graphene is one of the strongest materials ever measured. However,
there remains a basic challenge to experimentally determine the inherent tensile strength of …

Electron transport properties of undoped armchair Graphene Nanoribbon Heterojunction
(GNRHJ) has been studied using semi-empirical extended Hückel method (EH). A two …