In this seminar, I will present different studies in order to illustrate the need of accurate and efficient potential energy surface exploration tools in Materials Science. Most of the presented work was done using the BigDFT package that allows to properly describe clusters and surfaces at the DFT level (http://bigdft.org). Two different PES exploration tools ART and MHM were used. I will present the recent improvement of the former and compare their exploration strategy. Next, based on some examples taken form Cluster Sciences, I will describe how the bonding scheme of the considered material impacts the PES characteristic and how an exploration in the canonical ensemble is limited when applied to alloys. Finally, I will discuss how the 20 years old problem of the (3x3) SiC surface reconstruction have been solved and can serve as a training set to improve future PES exploration tools.
About the Speaker
Dr. Pascal Pochet received an engineering degree in chemistry from the ENSCL school in Lille in 1992. He worked as a PhD student on the ball-milling induced phase transformation both from experimental and theoretical point of view from 1993 to 1997. In 1999 he joined the CEA organization as a permanent research staff member working on several theoretical topics related with defense applications. In 2005, he joined the CEA basic research division.
He is a specialist of atomistic simulation in the field of point defect engineering and nanostructure growth. He applies Kinetic Lattice Monte Carlo and DFT methods to calculate point defect properties in semiconductors and 2D materials in the field of microelectronics and energy applications. Since 2005, he has published over 50 regular papers and is the co-inventor of 5 patents.
Host: Professor Harley Johnson