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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 18: Topical Session: Data Driven Materials Science - Materials Design II (joint session MM/CPP)
CPP 18.2: Vortrag
Montag, 16. März 2020, 12:00–12:15, BAR 205
Parametrically Constrained Geometry Relaxations for High-Throughput Materials Science — •Maja-Olivia Lenz1, Thomas A. R. Purcell1, David Hicks2, Stefano Curtarolo1,2, Matthias Scheffler1, and Christian Carbogno1 — 1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin — 2Department of Materials Science and Mechanical Engineering, Duke University, Durham, USA
Exploiting crystal symmetries is a common technique to accelerate and improve electronic-structure calculations. However, this method usually fails when the global symmetry is broken, e.g., in materials with defects. We present a relaxation scheme that uses parametric geometry constraints to allow symmetry conservation at all levels [1]. We demonstrate how it can be used to relax metastable structures that are otherwise poorly addressable. Using the example of polarons in MgO [2], we showcase the ability to relax structures with local symmetry breaking with known distortion patterns. The flexibility of our constraints is particularly useful to accelerate high-throughput searches for novel materials. A performance study on several hundreds of different materials throughout the structural space has been done using the AFLOW Library of Crystallographic Prototypes [3]. The assignment of prototypes is helpful not only to enable user-friendly searches in materials databases like NOMAD Archive but also to describe and refine terms and concepts in a prospective materials ontology.
[1] M.-O. Lenz, et al., accepted in Npj Comput. Mater. (2019).
[2] S. Kokott, et al., New J. Phys. 20 (3):33023 (2018).
[3] M. J. Mehl, et al., Comp. Mater. Sci. 136, S1 (2017).