▪ Abstract Obtaining a good atomistic description of diffusion dynamics in materials has been
a daunting task owing to the time-scale limitations of the molecular dynamics method. We …

The chemistry of oxide surfaces plays a central role in many current technologies, and
promises to play an ever-increasing role in future technologies. In addition to their …

I derive a general method for accelerating the molecular-dynamics (MD) simulation of
infrequent events in solids. A bias potential (Δ V b) raises the energy in regions other than …

Thin films are often grown away from thermodynamic equilibrium and their morphology
becomes determined by kinetics. The final structure of the epitaxial film is decided in the very …

For infrequent-event systems, transition state theory (TST) is a powerful approach for
overcoming the time scale limitations of the molecular dynamics (MD) simulation method …

Crystal growth far from thermodynamic equilibrium is nothing but homoepitaxy-thin film
growth on a crystalline substrate of the same material. Because of the absence of misfit …

The energetics of nanoclusters is investigated for five different metals (Ag, Cu, Au, Pd, and
Pt) by means of quenched molecular dynamics simulations. Results are obtained for two …

Graphene coating on metals synthesized by chemical vapour deposition (CVD) is emerging
as a disruptive approach to effective barrier coating against corrosion. CVD has been used …

We review in this article the current theoretical understanding of collective and single
particle diffusion on surfaces and how it relates to the existing experimental data. We begin …

The hop** self diffusion coefficient of an adatom on the (100),(110) and (111) surfaces of
nine FCC metals have been investigated using Monte Carlo variational transition state …