Dresden 2017 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 47: Topical session: Data driven materials design - ab initio materials design

MM 47.1: Topical Talk

Mittwoch, 22. März 2017, 15:45–16:15, BAR 205

Finite-temperature simulations of materials properties for data-driven materials design — •Igor Abrikosov — Linköping University, Linköping, Sweden — National University of Science and Technology MISIS, Moscow 119040, Russia

A systematic knowledge-based search for new materials using data-driven approaches combined with the electronic structure theory is now established as a recognized field within condensed matter physics and materials science. We show that by means of computer experiments it is possible to obtain relevant materials parameters which are difficult, expensive or impossible to obtain in physical experiments. With these tools at hands, theory is capable to guide experimental synthesis of new materials [1] as well as discoveries of exciting phenomena with high potential for novel technologies [2]. We present new approaches that allow to bring simulations conditions much closer to those at which materials operate in tools and devices. In particular, we focus on simulations at finite temperatures and discuss the results obtained for transition metal alloys [3] as well as for transition metal nitrides [4]. We argue that using novel tools increases reliability of theory underlying data-driven materials design.

[1] A. S. Ingason, et al., Phys. Rev. Lett. 110, 195502 (2013). [2] V. Ivády, et al., Phys. Rev. Lett. 117, 220503 (2016). [3] M. P. Belov, N. V. Skripnjak, A. V. Khvan, A. Dinsdale and I. A. Abrikosov, in preparation. [4] N. Shulumba, et al., Phys. Rev. Lett. 117, 205502 (2016).

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