Regensburg 2019 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 37: Topical session (Symposium MM): Big Data Analytics in Materials Science

MM 37.9: Vortrag

Donnerstag, 4. April 2019, 18:00–18:15, H43

Accurate Thermal Conductivities of Complex, Strongly-Anharmonic Solids — •Florian Knoop, Thomas Purcell, Marcel Hülsberg, Matthias Scheffler, and Christian Carbogno — Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany

Vibrations in modern functional materials, e.g., perovskites [1], are often governed by strongly anharmonic effects. Traditional perturbative ab initio approaches do not capture these effects and are thus not suited to describe the associated material properties, e.g., the lattice heat conductivity κ(T). For these materials, κ(T) can be accurately computed via the ab initio Green-Kubo (aiGK) method [2], in which anharmonic effects are fully accounted for via ab initio molecular dynamics (aiMD) simulations.

In our hierarchical high-throughput approach, we first compute the harmonic properties of thousands of compounds spanning over several classes of materials, including simple elemental semiconductors, but also complex technologically relevant materials such as ceramics and perovskites. From these materials, aiMD-inspired metrics are used to single out strongly anharmonic compounds, for which κ(T) is then computed with the aiGK method. We discuss the challenges involved in this automatized approach, the reliability of our metrics, and the trends observed in materials space.

[1] A. van Roekeghem, et al., Phys. Rev. X., 6, 041061 (2016)

[2] C. Carbogno, R. Ramprasad, and M. Scheffler, Phys. Rev. Lett., 118, 175901 (2017).