Université Paul Sabatier - Bat. 3R1b4 - 118 route de Narbonne 31062 Toulouse Cedex 09, France

Accueil > Séminaires > 2018

Towards High-Throughput Computational Design

Andrew J. Morris, School of Metallurgy and Materials (Birmingham, UK)

Salle de séminaire IRSAMC, Jeudi 14 Juin, 14h - 15h

"Trial and error" still plays a large part in the discovery of new materials. From the initial idea, the material must be synthesised before its suitability can be measured. Synthesis is slow, difficult and expensive. To cover the vast design space and accelerate these new materials from concept to market, the only possible recourse is rational design using computers. High-throughput computation accelerates the design process by suggesting then screening new materials from the atom up, allowing us to ask "what if ?" without the time and expense of manufacturing and categorizing samples.

In the first part of the talk I will discuss the Ab Initio Random Structure Searching (AIRSS) philosophy and describe how it can help and (crucially) be helped by experimental insights. In the second part of the talk, I will highlight a few AIRSS successes in next-generation anodes for battery materials, metal organic frameworks and extreme nanowires for nano-phase change memory.