1-4. Exploring new compounds and alloys using high-throughput ab initio computation

1-4. Exploring new compounds and alloys using high-throughput ab initio computation

Ali Zaoui

LGCgE, Polytech’Lille, University of Lille1 Sciences and Technologies, Cite Scientifique, Avenue Paul Langevin, 59655 Villeneuve d’Ascq,France.

Abstract: In this talk I will give, first, an overview on some recent studies related to semiconductors in the bulk, doped, alloys and superlattices cases. It will be presented for different structures and phases under pressure and temperature effects. In addition, electronic and optical properties of the considered prototype materials will be presented and discussed. Detailed analysis will be given at the nanoscale level from first-principles calculations based on density functional theory.

      In the second part of my talk I will present some recent results related to surface morphology of carbonates, as well as their behaviors under water and pressure effects. The hydrous phases are of considerable interest for their role as precursors to stable carbonate minerals. I will present detailed recent results concerning structural and energetic stability of dry and hydrous surfaces of calcium carbonate polymorphs using two recently developed force-fields. Finally I will show and discuss the computed morphology pictures obtained from MD simulation and compared to observed SEM images. Besides, further recent studies will be shown regarding the interface between clay and carbonate surfaces under anisotropic constrains as well as shear stress. Various mechanical properties will be presented with and without the presence of water, under nuclear radioactive storage conditions.

       The third and last part of my talk will be devoted to the application of evolutionary algorithm and density functional theory. I will show the investigation of the thermodynamic, mechanical, dynamical and optical properties of some binary and ternary compounds. I will, in particular highlights in the case of alloys the prevailing role of chemical and stress effects behind the giant optical band-gap bowing.

Brief Introduction of Speaker
Ali Zaoui

Ali Zaoui is a full professor of the Universities (Polytech'Lille / University of Lille1) since February 2005. He is actually professor of Exceptional Class 2 (eq. distinguished professor, maximum promotion of professors in France). He got his PhD from the University of Metz. In September 1999 he was employed as a research associate at the INFM (National Institute of Matter Physics), Italy. He then jointed the Max Planck Institute of Stuttgart, in Germany. His research has been mainly dedicated to the modeling and simulation methods based on first-principles, molecular dynamics and Monte Carlo. They cover a wide range of materials and fields of research including Semiconductors, metals, geo-materials, water, interaction water and soil, environment, nano-composites, surfaces, interfaces... He has published over 180 papers in international journals and has supervised more than 22 PhD students. In addition, he is director of an international master program at Polytech’Lille, and he is member of the national committee of universities in France. Recently he was elected Director of the regional laboratory LGCgE in the nord of France.
Email: azaoui@polytech-lille.fr