Nanoscale features present in structural and functional materials affect their macroscopic
properties and hence have been extensively studied. As experimental investigations of …

The remarkably high strength of nanocrystalline metals is of great interest to researchers
and seems to open up many interesting design applications. However, a particularly vexing …

Molecular dynamics (MD) is a powerful tool for modeling structural transformations in
metallic materials under irradiation, severe plastic deformation, laser processing, etc. The …

The advancement in experimental techniques, like the atom probe tomography and high
resolution electron microscopy, is fueling interest in studying structural transformations of …

In this article, molecular dynamics (MD) based simulations were performed to study the
crack tip behaviour in single and polycrystalline configurations of five elemental (Co-Cr-Cu …

This article aims to study the shock resistance capability of multi-element alloys. In this study,
we utilized nonequilibrium molecular dynamics-based simulations with an embedded atom …

Molecular dynamics simulations have been employed to explore the influence of structural
units on the nucleation and emission of dislocations from grain boundaries in stretch case …

Multilayered Steel (MLS) enables impressive strength-ductility combinations by controlling
the interfaces. Previous studies indicated that the interface is affected by various factors at …

In this article, molecular dynamics based simulations were carried out to study the fracture
toughness of single crystals of niobium (Nb) and zirconium (Zr). Separate set of simulations …

We present a new classical interatomic potential for a study of the binary Zr-Nb system,
taking into account a wide range of the components concentrations. The potential was …