Conférence du Professeur Geoffroy Hautier (UCL)

Titre : Searching for New High Performance Materials with ab initio High-Throughput Computing.
Endroit : Pavillon J.-A.-Bombardier, salle 1035 à 14h
Hôte : Professeur Michael Dollé

Cette conférence sera prononcée (en anglais) par le Professeur Geoffrey Hautier, de l'institut de la Matière Condensée et des Nanosciences à l'Université Catholique de Louvain (Belgique).

Résumé : Many essential materials properties can nowadays be computed through ab initio methods. When coupled with the exponential rise in computational power available to research groups, this predictive power provides the opportunity for large-scale computational searches for new materials. Thousands of materials can be screened by their computed properties even before their full experimental analysis, focusing experiments on the most promising candidates and rapidly exploring new chemical spaces. In this talk, I will present the results from this approach applied in two different fields: Li-ion batteries and p-type transparent conducting oxides (TCOs). I will discuss how (sometimes surprising) new compounds can be identified through this approach but also how large computational databases can show trends, opportunities and limits to materials technologies. In the last part of my talk, I will introduce the Materials Project : a large publicly available database of materials properties obtained by ab initio high-throughput computing.

Information supplémentaire sur le laboratoire NAPS
Information supplémentaire sur Materials Project
Annonce PDF de la conférence