title: Self-diffusivity and interdiffusivity of molten aluminum-copper alloys under pressure, derived from molecular dynamics.
abstract: We use molecular dynamics (MD) to simulate diffusion in molten aluminum-copper (AlCu) alloys. The self-diffusivities and Maxwell-Stefan diffusivities are calculated for AlCu mixtures using the Green-Kubo formulas at temperatures from 1000 to 4000 K and pressures from 0 to 25 GPa, along with additional points at higher temperatures and pressures. The diffusivities are corrected for finite-size effects. The Maxwell-Stefan diffusivity is compared to the diffusivity calculated from the self-diffusivities using a generalization of the Darken equation. We find that the effects of cross-correlation are small. Using the calculated self-diffusivities, we have assessed whether dilute hard-sphere and dilute Lennard-Jones models apply to the molten mixture. Neither of the two dilute gas diffusivities describes the diffusivity in molten Al and Cu. We report generalized analytic models for the self-diffusivities and interdiffusivity (mutual diffusivity) that fit the MD results well. The MD-derived transport coefficients are in good agreement with the available experimental data. We also report MD calculations of the viscosity and an analytic fit to those results. The ionic thermal conductivity is discussed briefly.
authors.affiliation: Lawrence Livermore National Laboratory, Livermore, California 94551, USA. robert.rudd@llnl.gov
authors.forename: Robert E
authors.initials: RE
authors.lastname: Rudd
authors.forename: William H
authors.initials: WH
authors.lastname: Cabot
authors.forename: Kyle J
authors.initials: KJ
authors.lastname: Caspersen
authors.forename: Jeffrey A
authors.initials: JA
authors.lastname: Greenough
authors.forename: David F
authors.initials: DF
authors.lastname: Richards
authors.forename: Frederick H
authors.initials: FH
authors.lastname: Streitz
authors.forename: Paul L
authors.initials: PL
authors.lastname: Miller
mesh_terms: D000497:Alloys / Q000737:chemistry*; D000535:Aluminum / Q000737:chemistry*; D045424:Complex Mixtures / Q000737:chemistry; D003198:Computer Simulation; D003300:Copper / Q000737:chemistry*; D004058:Diffusion; D006358:Hot Temperature; D008956:Models, Chemical; D008958:Models, Molecular
chemical_list: D000497:Alloys; D045424:Complex Mixtures; D003300:Copper; D000535:Aluminum