Regensburg 2013 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 50: Computational Materials Modelling - Defects & Interfaces I

MM 50.5: Vortrag

Donnerstag, 14. März 2013, 11:15–11:30, H24

Simulation of grain boundary mobilities in Al, Cu and γ-Fe by molecular dynamics — •Felix Ulomek and Volker Mohles — Institut für Metallkunde und Metallphysik, RWTH Aachen

The grain boundary mobility is an important physical property in metals, but its experimental determination is costly. To determine this value by molecular dynamics simulations is still a problem due to various challenges, mainly unsuited molecular dynamics atomic potentials and artificial grain boundary driving forces. We evaluate how these factors influence the migration mechanism of symmetric CSL grain boundaries in Al, Cu and γ-Fe, and calculate their migration velocities. Boundary conditions are kept as similar as possible to have these materials account for different stacking fault energies, and to show its influence on the migration behavior. Further we evaluate the effect of different MD potential types of the same element on the migration behavior and the resulting grain boundary mobility. The different sources for deviatios during the simulations are put in relation.