Berlin 2018 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 40: Topical Session (Symposium MM): Big Data in Materials Science - Managing and exploiting the raw material of the 21st century

MM 40.3: Vortrag

Mittwoch, 14. März 2018, 16:00–16:15, TC 006

First-Principles High-Throughput Study of Thermal Lattice Expansion Coefficients — •Maja-Olivia Lenz, Florian Knoop, Matthias Scheffler, and Christian Carbogno — Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

The thermal lattice expansion of bulk solids plays an important role in practical applications. Nonetheless, little of the respective data is tabulated to date (<2,000 entries on Springer Materials) and the existing few first-principles data is in part obtained within arguable approximations [1]. We have used the quasi-harmonic approximation [2] to compute the thermal expansion for more than 1,000 materials from first principles using our recently developed Python framework HIGH-aims. Besides performing the necessary structure relaxations and phonon calculations, this framework also handles automatized convergence of numerical settings and evaluates different exchange-correlation functionals for cross-checking. We discuss the practical challenges of this approach and the trends observed across structural and chemical space. Eventually, we discuss opportunities to apply machine-learning techniques to predict different thermal properties of new, possibly so far unknown materials.

[1] C. Toher et al., Phys. Rev. B 90, 17417 (2014).

[2] S. Biernacki and M. Scheffler, Phys. Rev. Lett. 63, 290 (1989).