SKM 2021 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 2: Topical Session Interface-Dominated Phemomena - Moving Interfaces / Functional Properties

MM 2.3: Talk

Monday, September 27, 2021, 11:45–12:00, H8

Simulations of a fs laser induced A7 to sc transition in antimony — •Bernd Bauerhenne^1,2, Felipe Valencia³, and Martin E. Garcia^1,2 — ¹Theoretische Physik - Universität Kassel, Heinrich-Plett-Str. 40, D-34132 Kassel, Germany — ²Center for Interdisciplinary Nanostructure Science and Technology (CINSaT), Heinrich-Plett-Strasse 40, D-34132 Kassel, Germany — ³Physics Department, Universidad Nacional de Colombia, Edificio 404, Ciudad Universitaria, Bogota, Colombia

We simulated the fs laser excitation of a 50 nm thick free standing antimony film using more than 4 million atoms. In our simulations, we condidered the laser-induced changes of the potential energy surface and the effects of the incoherent electron-phonon collisions - the electron-phonon coupling - into account. To do so, we derived an electronic temperature (Te) dependent interatomic potential for antimony. For this, we fitted forces and energies obtained from ab-initio MD simulations of a thin antimony film at increased Te. Furthermore, we calculated the Te-depend electron-phonon coupling constant for antimony ab-initio. In our large-scale MD simulations, we observed a laser induced A7 to sc like transition at moderate intensities. If the excitation intensity is further reduced, the transition starts at the surface and moves to the center of the film. In addtion, we analyzed the influeces of the laser-induced changes of the potential energy surface and of the electron-phonon coupling on the transition.