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Characterizing the kinetics of atomic diffusion using the Activation Relaxation Technique
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.
- INSA de Toulouse France
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
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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