# Regensburg 2019 – wissenschaftliches Programm

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# MM: Fachverband Metall- und Materialphysik

## MM 33: Topical session (Symposium MM): Big Data Analytics in Materials Science

### MM 33.5: Topical Talk

### Donnerstag, 4. April 2019, 11:45–12:15, H43

**Extending high-throughput materials discovery to finite temperatures: Concepts and application** — •Tilmann Hickel^{1}, Janssen Jan^{1}, Halil Sözen^{1}, Fritz Körmann^{1}, Sudarsan Surendralal^{1}, Mira Todorova^{1}, Yury Lysogorskiy^{2}, Ralf Drautz^{2}, and Jörg Neugebauer^{1} — ^{1}Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Str. 1, 40237 Düsseldorf, Germany — ^{2}Atomistic Modelling and Simulation, ICAMS, Ruhr-Universität Bochum, D-44801 Bochum, Germany

Present ab initio based high-throughput methods are commonly restricted to T=0 K calculations. For many technologically relevant materials, however, properties and thermodynamic stability drastically change for finite temperatures. Recent developments allow us to calculate thermodynamic quantities up to the melting point, but require complex simulation protocols that couple computer codes from various disciplines together with advanced mathematical algorithms. To provide a platform to develop, implement, test and apply such protocols we have created a Python based integrated development environment called pyiron. After highlighting the underlying algorithmic concepts, we use the example of the hard-magnetic material system Ce-Fe-Ti to demonstrate the materials scientific consequences. Using high throughput screening we study how adding further elements impacts relative phase stabilities at finite temperatures and thus partitioning. This yields design criteria that extend the chemical composition space to quaternary, more stable hard magnetic materials.