Dresden 2014 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 59: Computational Materials Modelling IX - Ferroelectrics

MM 59.5: Vortrag

Donnerstag, 3. April 2014, 17:00–17:15, IFW D

Comparison of transition path sampling and metadynamics for the study of solid-liquid interface properties — •Daniel Sopu, Xueyong Pang, Jutta Rogal, Rebecca Janisch, and Ralf Drautz — ICAMS, Ruhr-Universität Bochum, Universitättsstr. 150, 44801, Bochum

During solid-liquid phase transformation the kinetics of nucleation and growth are determined to a large extent by interfacial properties. Of particular interest are the interface free energy, the interface mobility and the anisotropy of these quantities. To extract interface properties from experiment is difficult and likewise atomistic modeling of these properties is challenging and requires sophisticated techniques. Here, we present a comparison of two techniques to study solid-liquid interface properties in Al, namely transition path sampling and metadynamics. Transition path sampling explores transition state regions and generates an ensemble of reactive trajectories that contain the full dynamical information of the phase transformation. Metadynamics is a non-equilibrium molecular dynamics simulation method which reconstructs the free energy surface of the phase transition by adding a time dependent bias potential. We compare and contrast the two methods and for which properties of the solid-liquid transformation each of the methods is most applicable.