Non-conservative processes play a fundamental role in plasticity and are behind important
macroscopic phenomena such as creep, dynamic strain aging, loop raft formation, etc. In the …

An extension of the synchronous parallel kinetic Monte Carlo (spkMC) algorithm developed
by Martinez et al.[J. Comp. Phys. 227 (2008) 3804] to discrete lattices is presented. The …

We use molecular dynamics to study radiation-induced mixing between low solid solubility
metals, focusing on the effect of liquid phase properties, by sequentially performing multiple …

In this work we present a parallel Object kinetic Monte Carlo (OkMC) computational model
implemented using GPUs (graphics processing units) computing to simulate the evolution of …

Recovery processes in metals with a high defect concentration are at the heart of a structural
alloy's usability in engineering applications. However, such processes take place via …

The direct propylene epoxidation reaction has been investigated experimentally in the past
by several different groups, and gold-based catalysts tend to provide high selectivity for …

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 …

Rapid and directed electron transfer (ET) is essential for biological processes. While the
rates of ET over 1–2 nm in proteins can largely be described by simplified nonadiabatic …

In this study, a spatially resolved stochastic cluster dynamics (SRSCD) model for radiation
damage accumulation in metals is implemented using a synchronous parallel kinetic Monte …

The deformation of crystalline materials by dislocation motion takes place in discrete
amounts determined by the Burgers vector. Dislocations may move individually or in …