Dresden 2020 – wissenschaftliches Programm

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AKPIK: Arbeitskreis Physik, moderne Informationstechnologie und Künstliche Intelligenz

AKPIK 2: AKPIK Posters

AKPIK 2.4: Poster

Montag, 16. März 2020, 18:45–19:30, P2/1OG

Evolution of Property and Bonding Maps — •Carl-Friedrich Schön and Matthias Wuttig — RWTH Aachen University, I. Physikalisches Institut (IA), Otto-Blumenthal-Straße, 52074 Aachen

Since picking up the first tools 2.5 million years ago, it has always been the goal of mankind to create materials that suit their needs best. While for the longest time any development in this field was driven by a "Cook'n'Look" approach, where new materials are discovered in a trial and error fashion, the means of modern physics and chemistry gave rise to the concept of material and property maps, which enabled a more focused approach.

An overview of material and property maps is presented, showcasing their individual advantages and drawbacks. The maps are evaluated as predictors for the electrical conductivity, the Grüneisen parameter, the effective coordination number, the Born effective charge and the optical dielectric constant, as well as to identify topological insulators and good thermoelectric materials. Furthermore, a link to the underlying bonding mechanisms of the materials shown in the maps is drawn, while a classification algorithm is utilized to assess the descriptive power of the maps and of chemical bonding itself.