Berlin 2018 – scientific programme

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MM: Fachverband Metall- und Materialphysik

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

MM 71.5: Talk

Friday, March 16, 2018, 10:30–10:45, TC 006

Free Energy of Cu/Ag Heterophase Interfaces — •Marvin Poul, Sebastian Eich, and Guido Schmitz — Universität Stuttgart, Stuttgart, Deutschland

The properties of nanocrystalline materials are influenced by the thermodynamics of their interfaces. In particular we are interested in incoherent heterophase interfaces. Using the Frenkel-Ladd[1] method and the framework of interface thermodynamics developed by Frolov and Mishin[2], we present a Monte Carlo method to compute the free interface energy of incoherent Cu/Ag interfaces. All calculations are performed with the thermodynamically accurate Embed-Atom method potential developed by Williams et al.[3], which is known to reproduce the energies of planar defects very well. In general the procedure should be applicable to arbitrary incoherent interfaces.

[1] Frenkel, D., and Anthony JC L. J. Chem. Phys. 81 (1984): 3188-3193. [2] Frolov, T., and Y. Mishin. Phys. Rev. B 85 (2012): 224107. [3] Williams, P. L., Y. Mishin, and J. C. Hamilton. Model. Simul. Mater. Sci. Eng. 14 (2006): 817.