Stacking faults are defined as regions present in the crystal where the normal sequence of
stacking is disturbed. This takes place around a localized area. These defects come under …

Motion of point defects is a fundamental process that governs microstructure and properties
of materials. Here, we examine the near-surface and grain boundary cavity swelling depth …

On-the-fly kinetic Monte Carlo (kMC) methods have recently garnered significant attentions
after successful applications to various atomic-scale problems using a timescale outside the …

Nuclear reactor environments are extreme in nature due to the combination of exposure to
corrosive coolant, mechanical stresses, and neutron irradiation damage. This combination of …

Exact modeling of the dynamics of chemical and material systems over experimentally
relevant time scales still eludes us even with modern computational resources. Fortunately …

In simple ionic crystals, intrinsic point defects must satisfy electrical neutrality and exist as
Schottky defects. In magnesium oxide (MgO), a Schottky defect is then a combination of …

The ability to understand and model the growth of amorphous thin films on solid surfaces is
essential to a wide range of industrial applications, from the deposition of wear-resistant …

We present an enhanced off-lattice kinetic Monte Carlo (OLKMC) model, based on a new
method for tolerant classification of atomistic local-environments that is invariant under …

In this paper, we characterize the effect of defect kinetics on the stability of ordered nickel-
based binary alloys, NiFe, NiCo and NiCu, using the kinetic Activation-Relaxation …

Monte Carlo (MC) techniques are among the most used techniques for modeling materials
at the atomic scale, with those of molecular dynamics. The name MC comes from the fact …