Liquid Aluminum: Atomic diffusion and viscosity from ab initio molecular dynamics

N. Jakse (1) , A. Pasturel (1)

1 SIMaP - Science et Ingénierie des Matériaux et Procédés

We present a study of dynamic properties of liquid aluminum using density-functional theory within the local-density (LDA) and generalized gradient (GGA) approximations. We determine the temperature dependence of the self-diffusion coefficient as well the viscosity using direct methods. Comparisons with experimental data favor the LDA approximation to compute dynamic properties of liquid aluminum. We show that the GGA approximation induce more important backscattering effects due to an enhancement of the icosahedral short range order (ISRO) that impact directly dynamic properties like the self-diffusion coefficient. All these results are then used to test the Stokes-Einstein relation and the universal scaling law relating the diffusion coefficient and the excess entropy of a liquid.

Domaines: Matériaux

N. Jakse, A. Pasturel. Liquid Aluminum: Atomic diffusion and viscosity from ab initio molecular dynamics. Scientific Reports, 2013, 3, pp.3135. ⟨10.1038/srep03135⟩. ⟨hal-00925882⟩