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Projekt Druckansicht

Ab initio Beschreibung von laserinduzierten, ultraschnellen Phänomenen an Oberflächen und Grenzflächen

Fachliche Zuordnung Theoretische Physik der kondensierten Materie
Förderung Förderung von 2016 bis 2021
Projektkennung Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 328175242
 
Erstellungsjahr 2021

Zusammenfassung der Projektergebnisse

This project succeeded in extending ab-initio molecular dynamics simulations of laser excited systems to open surfaces and thin films, as it was proposed. This result is of great important by itself, since the code CHIVES is the fastest one for performing such simulations. Moreover, we achieved other goals which were not initially proposed, like the implementation of electronphonon interactions into the ab-initio simulations. This allowed us to study Graphene and amorphous Carbon and obtain good agreement with experiments, and, most importantly, a wellfounded explanation of the experimental observations. The inclusion of electron-phonon interactions in a code which was already able to describe nonthermal effects due to laser-induced changes in the bond properties opens the way to study the transition from nonthermal to thermal effects as a function of time after excitation. Moreover, we also succeeded in developing a method to construct analytical interatomic potentials for laser excited systems based on ab-initio simulations. Those potentials were shown to be very accurate and able to scale-up ab-initio simulations to experimentally relevant space scales involving millions of atoms. The possibilities of application of our developments within this project to study laser material processing or to describe pump-probe experiments on experimental time-scales are enormous. We think that each of the new goals alone could have been a subject of a standalone proposal. Therefore we believe that the outcome of this project is more than satisfactory.

Projektbezogene Publikationen (Auswahl)

 
 

Zusatzinformationen

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