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. Ghiringhelli2 — 1Theory 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.