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MM: Fachverband Metall- und Materialphysik

MM 35: Topical Session Heterogeneous Nucleation I

MM 35.1: Topical Talk

Thursday, March 17, 2011, 11:00–11:30, IFW D

On selected methodological challenges at the interface between quantum-mechanical approaches and phase-field modeling methods in computational materials science — •Martin Friak¹, Li-Fang Zhu¹, Alexey Dick¹, Alexander Udyansky¹, Johann von Pezold¹, Heike Emmerich², and Jörg Neugebauer¹ — ¹Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany — ²Universität Bayreuth, Bayreuth, Germany

In order to reliably describe complex materials-science phenomena that are often bridging multiple length and time scales, different methods must be effectively combined. Achieving a seamless methodological interface between fundamentally different approaches still presents a major challenge despite of systematic and long-standing efforts. For the theoretical study of microstructural processes in multi-component and multi-phase metallic alloys considered here, a combination of quantum mechanical calculations and phase-field modeling constitutes the method of choice. In particular, the transferrability of quantum mechanical calculations ensures the predictive power of the approach, while the phase field model extends the accessible length and time scales in our simulations. The talk will critically review selected problems arising when ab initio calculations and/or atomistic simulations are employed to parametrise phase-field models for (i) the evaluation of the temperature dependence of thermodynamic, structural and elastic properties of different phases, (ii) the prediction of diffusion parameters, as well as (iii) the description of solid/liquid and solid/liquid interfaces.