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Dresden 2017 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 10: Computational Materials Modelling - Accelerated Approaches

MM 10.4: Talk

Monday, March 20, 2017, 12:30–12:45, IFW B

Nested sampling for alloys — •Robert J.N. Baldock1, Christopher Sutton2, and Luca M. Ghiringhelli21Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland — 2Theory Department, Fritz Haber Institute of the Max Planck Society, Berlin, Germany

We present a new nested sampling algorithm that enables the calculation of complete composition-temperature phase diagrams of alloys in a single simulation. Multicomponent phase diagrams are obtained in both the semi-grand ensemble, and at fixed overall composition, as a simple post-processing of the same simulation. We demonstrate the method by calculating the fixed pressure phase diagram of an eutectic binary Lennard-Jones system with fully continuous configuration space and an eutectic Ising model. Finally we showcase the approach by calculating the first principles phase diagram of a prototypical transparent conducting oxide (wide bandgap) material, ( Znx Mg1−x ) O , using a lattice model derived from density functional theory.

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