Atomic-level heterogeneity and defect dynamics in concentrated solid-solution alloys

Y Zhang, S Zhao, WJ Weber, K Nordlund… - Current Opinion in Solid …, 2017 - Elsevier
Performance enhancement of structural materials in extreme radiation environments has
been actively investigated for many decades. Traditional alloys, such as steel, brass and …

[HTML][HTML] Perspectives on multiscale modelling and experiments to accelerate materials development for fusion

MR Gilbert, K Arakawa, Z Bergstrom, MJ Caturla… - Journal of Nuclear …, 2021 - Elsevier
Prediction of material performance in fusion reactor environments relies on computational
modelling, and will continue to do so until the first generation of fusion power plants come on …

On the existence and origin of sluggish diffusion in chemically disordered concentrated alloys

YN Osetsky, LK Béland, AV Barashev… - Current Opinion in Solid …, 2018 - Elsevier
Concentrated single phase solid solutions, including medium-and high-entropy alloys,
represent a new class of materials that have recently attracted significant interest due to …

Solving the Puzzle of Interstitial Loop Formation in bcc Iron

H Xu, RE Stoller, YN Osetsky, D Terentyev - Physical review letters, 2013 - APS
The interstitial loop is a unique signature of radiation damage in structural materials for
nuclear and other advanced energy systems. Unlike other bcc metals, two types of interstitial …

Elastic trapping of dislocation loops in cascades in ion-irradiated tungsten foils

DR Mason, X Yi, MA Kirk… - Journal of Physics …, 2014 - iopscience.iop.org
Using in situ transmission electron microscopy (TEM), we have observed nanometre scale
dislocation loops formed when an ultra-high-purity tungsten foil is irradiated with a very low …

Merging metadynamics into hyperdynamics: accelerated molecular simulations reaching time scales from microseconds to seconds

KM Bal, EC Neyts - Journal of chemical theory and computation, 2015 - ACS Publications
The hyperdynamics method is a powerful tool to simulate slow processes at the atomic level.
However, the construction of an optimal hyperdynamics potential is a task that is far from …

Quantifying defect production in solids at finite temperatures: Thermally-activated correlated defect recombination corrections to DPA (CRC-DPA)

SJ Zinkle, RE Stoller - Journal of Nuclear Materials, 2023 - Elsevier
It has long been recognized from low-temperature defect production experiments and
molecular dynamics (MD) simulations of displacement events in metals that the surviving …

Mapping strain rate dependence of dislocation-defect interactions by atomistic simulations

Y Fan, YN Osetskiy, S Yip… - Proceedings of the …, 2013 - National Acad Sciences
Probing the mechanisms of defect–defect interactions at strain rates lower than 106 s− 1 is
an unresolved challenge to date to molecular dynamics (MD) techniques. Here we propose …

An empirical potential for simulating vacancy clusters in tungsten

DR Mason, D Nguyen-Manh… - Journal of Physics …, 2017 - iopscience.iop.org
We present an empirical interatomic potential for tungsten, particularly well suited for
simulations of vacancy-type defects. We compare energies and structures of vacancy …

The activation‐relaxation technique: ART nouveau and kinetic ART

N Mousseau, LK Béland, P Brommer… - Journal of Atomic …, 2012 - Wiley Online Library
The evolution of many systems is dominated by rare activated events that occur on timescale
ranging from nanoseconds to the hour or more. For such systems, simulations must leave …