SKM 2023 – wissenschaftliches Programm
DY 4.6: Vortrag
Montag, 27. März 2023, 11:00–11:15, ZEU 250
Amplitude expansion of the phase-field crystal model on deformable surfaces — •Lucas Benoit--Maréchal, Marco Salvalaglio, Ingo Nitschke, and Axel Voigt — Institute of Scientific Computing, TU Dresden, Dresden, Germany
The Phase Field Crystal (PFC) model describes lattices at diffusive timescales but atomic lengthscales, thus requiring subatomic resolution meshes. To remedy this restriction, the complex amplitude expansion (APFC) was developed, whereby the amplitude of the density fluctuations is modeled instead of the density itself, enabling simulations at mesoscales that retain atomistic features.
We extend the two-dimensional APFC model to include out-of-plane displacements in order to study the coupling between crystal defects and surface deformation, paving the way for applications such as the topological tuning of mechanical properties of crystalline sheets.
To validate our model, we compare representative settings with atomistic simulations from the PFC model and Molecular Dynamics and find, within certain limits that we discuss, excellent agreement between all models.