Berlin 2018 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 52: Methods in Computational Materials Modelling (methodological aspects, numerics)
MM 52.4: Vortrag
Donnerstag, 15. März 2018, 11:00–11:15, TC 006
Accurate free energies from ab initio: Applications of the TU-TILD technique — •Xi Zhang1, Dominique Korbmacher1, Lifang Zhu1, Albert Glensk1, Andrew Duff3, Fritz Körmann1,2, Blazej Grabowski1, and Jörg Neugebauer1 — 1Max-Planck-Institut für Eisenforschung GmbH, D-40237, Düsseldorf, Germany — 2Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, Netherlands — 3Scientific Computing Department, STFC Daresbury Laboratory, Hartree Centre, Warrington, UK
Calculations of free energies have been long pursued to predict and understand many important phenomena in materials, e.g., thermodynamic properties, defect properties, or phase transitions. Computing free energies with sufficient accuracy fully from ab initio is a demanding challenge requiring special methodological techniques. Based on density functional theory, the recently developed TU-TILD (two-stage upsampled thermodynamic integration using Langevin dynamics) [Phys. Rev. B 91, 214311 (2015)] technique provides a very efficient framework retaining the desired accuracy in the free energies, capturing in particular explicit anharmonicity. We show the efficiency and accuracy of the TU-TILD technique by focussing on stacking fault Gibbs energies. Successful extensions to point defect Gibbs energies, dynamically unstable phases, phonon lifetimes and liquid free energies within the TOR-TILD technique will be briefly highlighted.