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Characterizing the kinetics of atomic diffusion using the Activation Relaxation Technique

Authors: Jay, Antoine; Mousseau, Normand; Salles, Nicolas; Gunde, Miha; Poberžnik, Matic; Brut, Marie; Martin-Samos, Layla; +2 Authors

Characterizing the kinetics of atomic diffusion using the Activation Relaxation Technique

Abstract

National audience; Mastering materials at the atomic scale is crucial for numerous applications in materials science and modern chemistry. It requires a deep understanding of atomic and molecular reactions and the ability to control the evolution of these structures. To achieve this, knowing the energy landscape of diffusion pathways is essential, including the initial, final, and transition states. These states correspond, respectively, to the minima and saddle points on the energy surface. The Activation-Relaxation Technique is an efficient algorithm to explore this complex energy surface. It is presented in detail in this article with numerous application examples.; La maîtrise des matériaux à l'échelle atomique est cruciale pour de nombreuses applications en sciences des matériaux et chimie moderne. Elle exige une compréhension profonde des réactions atomiques et moléculaires et la capacité à contrôler l'évolution de ces structures. Pour cela, connaître le paysage énergétique des voies de diffusion est essentiel, y compris les états initial, final et de transition. Ces états correspondent respectivement aux minima et aux points selles sur la surface d'énergie. La Technique d'Activation-Relaxation est un algorithme efficace pour explorer cette surface d'énergie complexe. Elle est présentée en détail dans cet article avec de nombreux exemples d'application.

Country
France
Related Organizations
Keywords

Diffusion atomique, [PHYS]Physics [physics], Surface d'énergie potentielle, Transition state, Activation-Relaxation Technique nouveau algorithm, [CHIM]Chemical Sciences, Etat de transition, [INFO]Computer Science [cs], Atomic diffusion, Potential energy surface, Cinétiques de réactions chimiques

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
Related to Research communities
Energy Research