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MM: Fachverband Metall- und Materialphysik
MM 25: Development of Computational Methods: Crystal Structure and Properties
MM 25.3: Vortrag
Mittwoch, 29. März 2023, 10:45–11:00, SCH A 251
Amplitude expansion of the phase-field crystal model for complex crystal structures — •Marcello De Donno1 and Marco Salvalaglio1,2 — 1Institute of Scientific Computing, Technische Universität Dresden, 01062 Dresden, Germany — 2Dresden Center for Computational Materials Science (DCMS), TU Dresden, 01062 Dresden, Germany
The phase field crystal model allows for studying phenomena on atomic length and diffusive time scales. It accounts for elastic and plastic deformation in crystals, including several processes such as crystal growth, dislocation dynamics, and microstructure evolution. The amplitude expansion of the phase field crystal model describes the atomic density by a small set of slowly-oscillating Fourier modes, making it possible to tackle large three-dimensional systems. However, only basic crystal symmetries have been studied so far. We present a general treatment of virtually any lattice symmetry using the amplitude phase field crystal model, incorporating approaches originally proposed for the phase field crystal model which enable the treatment of non-trivial lattices. We discuss the stability of selected crystal structures, focusing on non-Bravais lattices. As pivotal examples, we show that the proposed approach allows a coarse-grained description of the kagome lattice, exotic square arrangements, and the diamond lattice, hosting dislocations.