Regensburg 2019 – wissenschaftliches Programm
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 Hickel1, Janssen Jan1, Halil Sözen1, Fritz Körmann1, Sudarsan Surendralal1, Mira Todorova1, Yury Lysogorskiy2, Ralf Drautz2, and Jörg Neugebauer1 — 1Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Str. 1, 40237 Düsseldorf, Germany — 2Atomistic 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.