Multiscale-modeling based on molecular-dynamics and phase-field approaches: Growth kinetics in pure Fe and binary alloy NiZr

5^th World Congress on Materials Science & Engineering

June 13-15, 2016 Alicante, Spain

M Guerdane

Karlsruhe Institute of Technology, Germany

Posters & Accepted Abstracts: J Material Sci Eng

Abstract :

One of the central challenges in multiscale modeling consists of how to bridge the gap among atomistic and macroscopic approaches in order to ensure that the descriptions at all levels are quantitatively consistent with each other. In our work, we carry out this task for the hierarchical coupling approach that combines molecular dynamics (MD) with phase-field (PF) modeling. The consistency analysis is achieved by detailed comparisons of quantitative predictions of the considered modeling methods for the growth kinetics. The latter is a typical multiscale problem in material physics. The MD simulations provide the physical quantities needed for the construction of the multiscale models. Of central importance are the bulk free energy and the solid-liquid interfacial free energy. We consider the monatomic system Fe and the binary alloy NiZr. We discuss in particular the solid-liquid interface diffusion, the interfacial thickness anisotropy, and their determining influence on the growth kinetics.

Biography :

Email: mohammed.guerdane@kit.edu