English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Vacancy diffusion and clustering processes in body-centered-cubic (bcc) Feare studied using the kinetic activation-relaxation technique (k-ART), anoff-lattice kinetic Monte Carlo method with on-the-fly catalog buildingcapabilities. For monovacancies and divacancies, k-ART recovers previouslypublished results while clustering in a 50-vacancy simulation box agrees withexperimental estimates. Applying k-ART to the study of clustering pathways forsystems containing from one to six vacancies, we find a rich set of diffusionmechanisms. In particular, we show that the path followed to reach ahexavacancy cluster influences greatly the associated mean-square displacement.Aggregation in a 50-vacancy box also shows a notable dispersion in relaxationtime associated with effective barriers varying from 0.84 to 1.1 eV dependingon the exact pathway selected. We isolate the effects of long-range elasticinteractions between defects by comparing to simulations where those effectsare deliberately suppressed. This allows us to demonstrate that in bcc Fe,suppressing long-range interactions mainly influences kinetics in the first 0.3ms, slowing down quick energy release cascades seen more frequently in fullsimulations, whereas long-term behavior and final state are not significantlyaffected.

Understanding long-time vacancy aggregation in iron: a kinetic activation-relaxation technique study