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MM: Fachverband Metall- und Materialphysik

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

Freitag, 16. März 2018, 09:30–11:00, TC 006

Determination of Defect Properties

	09:30	MM 71.1	Computing the Absolute Gibbs Free Energy in Atomistic Simulations: Applications to Defects in Solids — Bingqing Cheng and •Michele Ceriotti
	09:45	MM 71.2	First-principles calculations of lattice-vacancy diffusion coefficients via non equilibrium ab initio molecular dynamics — •Igor A. Abrikosov, Davide G. Sangiovanni, Davide Gambino, and Björn Alling
	10:00	MM 71.3	Modelling diffusion in non-dilute Ni-Re alloys: A combined kinetic Monte Carlo and cluster expansion approach — •Maximilian Grabowski, Jutta Rogal, and Ralf Drautz
	10:15	MM 71.4	First-principles calculations of field evaporation in atom probe tomography — •Michael Ashton, Arpit Mishra, Christoph Freysoldt, and Jörg Neugebauer
	10:30	MM 71.5	Free Energy of Cu/Ag Heterophase Interfaces — •Marvin Poul, Sebastian Eich, and Guido Schmitz
	10:45	MM 71.6	Modeling defects and grain boundaries with the amplitude expansion of the phase field crystal model — •Marco Salvalaglio, Rainer Backofen, Ken Elder, and Axel Voigt