SKM 2023 – scientific programme
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DS: Fachverband Dünne Schichten
DS 12: Poster
DS 12.6: Poster
Wednesday, March 29, 2023, 17:00–19:00, P3
Molecular Dynamics - Two Temperature Model simulations of gold — •Othmane Benhayoun1, Emiliano Princippi3, Bernd Bauerhenne1, Dmitry S. Ivanov2, and Martin E. Garcia1 — 1University of Kassel, Theoretical physics II, Kassel, Germany — 2Moscow, Russia — 3Elettra-Sincrotrone Trieste S.C.p.A., Trieste, Italy
We aim to explain the results obtained from a recent Ultrafast Electron Diffraction (UED) experiment that showed periodic oscillations in both height and width of the (311) Au diffraction peak. The same effect is however not observed in polycrystalline gold. We have thus performed Molecular Dynamics - Two Temperature Model (MD-TTM) simulations to model more than 11 million atoms, enabling us to understand the underlying physical processes. In our simulations, we obtain similar peak oscillations and determine the major mechanisms that lead to such lattice dynamics.