Berlin 2018 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

SYID: Symposium Information Driven Materials Research

SYID 1: Information Driven Materials Research

SYID 1.5: Hauptvortrag

Montag, 12. März 2018, 11:30–12:00, H 0105

Novel materials discovery: big-data-analytics methods and infrastructure for building maps of materials — •Luca Ghiringhelli — Fritz-Haber-Institut der MPG, Berlin

The number of possible materials is practically infinite, while only few hundred thousands of (inorganic) materials are known to exist and for few of them even basic properties are systematically known. In order to speed up the identification and design of new and novel optimal materials for a desired property or process, strategies for quick and well-guided exploration of the materials space are highly needed. A desirable strategy would be to start from a large body of experimental or theoretical data, and by means of “big-data-analytics” methods, to identify yet unseen patterns or structures in the data. This leads to the identification of maps (or charts) of materials where different regions correspond to materials with different properties. The main challenge on building such maps is to find the appropriate descriptive parameters (called descriptors) that define these regions of interest. Here, I will present methods for the machine-aided identification of descriptors and materials maps applied to the metal/insulator classification, the prediction of novel 2D topological insulators, and of CO₂ adsorption-energy and activation on metal-oxide surfaces. I will also describe the infrastructure to perform such analyses online, via the "Big-data-analytics toolkit" within the framework of the Novel-Materials-Discovery (NOMAD) Laboratory.