SKM 2023 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 16: Nanostructures at Surfaces (joint session O/CPP)

CPP 16.7: Talk

Monday, March 27, 2023, 16:30–16:45, GER 39

Structure Formation in Ceramic Thin Films with Hybrid Molecular Dynamics — •Nydia Roxana Varela Rosales and Michael Engel — Institute for Multiscale Simulation, University of Erlangen-Nürnberg, Cauerstraße 3, 91058 Erlangen, Germany

How can we model and predict ceramic thin films? Highest accuracy is achieved with ab-initio quantum mechanical methods. But these methods are not suitable for large systems including their phase transformations. Atomistic modeling with molecular dynamics and Monte Carlo simulations reaches large system sizes but require sophisticated tailored interaction potentials. Here, we develop and apply a coarse-grained simulation method for structure formation in thin films. Our method considers the chemical bond network of the ceramics explicitly to simplify the complexity of the simulation and to reach high simulation speeds and large system sizes. Of particular interest are (quasi-)crystalline ceramic thin films recently discovered in experiments of (Ba/Sr)-Ti-O perovskites. Solely by considering the extrinsic topology of the tiles and utilizing a harmonic interaction potential, we reproduce the appearance of approximants of the dodecagonal quasicrystals, which was also predicted by ab-initio simulations. Our work highlights the role of bond network topology in understanding complex thin film structures without a need for reliance on quantum simulation methods.