Study of metallic glasses by simulation: effective potentials and ab-initio simulation
Financement : allocations doctorales ED SIE UPEC, sur concours
Encadrement dans l’équipe Contact :
amokrane@u-pec.fr
First principles simulation that treat the problem of the electronic structure in the field on the nuclei a priori provide the exact solution of the dynamics in condensed matter. They can then provide useful guidelines for experiment. Their computational cost makes them however impractical for the study of systems with slow dynamics, such as metallic glasses. The search of an appropriate combination of such “ab-initio” methods with ones that use optimized effective potentials, which are faster by several orders of magnitude is still an active field. The goal of this PhD work is to deepen this question [1]-[3] in the case of glass forming metallic alloys.
[1] S. Amokrane, A. Ayadim and L Levrel, J. Appl. Phys. 118, 194903 (2015) Structure of the glass-forming metallic liquids by ab-initio and classical molecular dynamics, a case study: quenching the Cu60Ti20Zr20 alloy.
[2] C. Regnaut and S. Amokrane, Condensed Matter Physics 20, 33702 (2017). Liquid metals: early contributions and some recent developments
[3] S. Amokrane, A. Ayadim and L. Levrel and N Jakse, 17th conference Liquid and Amorphous Metals, Lyon (2019) Tuning ab-initio molecular dynamics simulations for Cu-based glass forming alloys