Berlin 2024 – scientific programme
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DS: Fachverband Dünne Schichten
DS 3: Layer Properties
DS 3.6: Talk
Monday, March 18, 2024, 16:45–17:00, A 053
Mesoscale modeling of deformations and defects in crystalline sheets — •Lucas Benoit--Maréchal1, Ingo Nitschke1, Axel Voigt1,2, and Marco Salvalaglio1,2 — 1Institute of Scientific Computing, TU Dresden, 01062 Dresden, Germany — 2Dresden Center for Computational Materials Science, TU Dresden, 01062 Dresden, Germany
We present a self-consistent mesoscale description of deformations and defects in thin, flexible sheets with crystalline order using a coarse-grained Phase-Field Crystal (PFC) model which aims at bridging atomistic and continuum approaches.
The PFC model describes crystals at diffusive timescales through a continuous periodic field representing the atomic number density. In its amplitude expansion (APFC), a coarse-grained description featuring slowly varying fields retaining lattice deformation, elasticity, and dislocations is achieved. We introduce the surface APFC (sAPFC) model in a convenient height formulation encoding normal deformation.
This framework is proven consistent with classical aspects of strain-induced buckling, defect nucleation on deformed surfaces, and out-of-plane relaxation near dislocations obtained from atomistic and continuum descriptions. By considering the mutual interaction of elastic/plastic relaxation and variations in the height profile as accessible within the sAPFC model, we outline the complexity of the resulting phenomenology.
Keywords: phase field crystal; scale bridging; height formulation; elasticity