Berlin 2018 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 71: Methods in Computational Materials Modelling (methodological aspects, numerics)

MM 71.6: Vortrag

Freitag, 16. März 2018, 10:45–11:00, TC 006

Modeling defects and grain boundaries with the amplitude expansion of the phase field crystal model — •Marco Salvalaglio¹, Rainer Backofen¹, Ken Elder², and Axel Voigt¹ — ¹Institute of Scientific Computing, Technische Universität Dresden, 01062 Dresden, Germany — ²Department of Physics, Oakland University, Rochester, 48309 Michigan, USA

The Phase-Field Crystal (PFC) approach describes the dynamics of local atomic probability density on diffusive time scales. It is restricted to relatively small systems as it requires fine spatial discretizations. The Amplitude expansion of the PFC model (APFC) is a coarse-grained approach allowing for tackling larger systems. However, it has limitations on the quantitative description of material properties and on 3D systems. We present the realistic modeling and simulations of grain boundary morphologies between tilted/twisted and strained crystals by means of the APFC model. This is achieved through a Finite Element Method framework with advanced computational features and an extension of the model allowing for the control over the energy of defects, grain boundaries and interfaces. Typical planar and spherical grain boundaries are illustrated for different lattice symmetries, namely triangular/honeycomb in 2D as well as body-centered cubic and face-centered cubic in 3D. Moreover, new results concerning the dynamics of spherical grain boundaries are discussed.