A Study of Vacancies in Pure Aluminium and Their Role in the Diffusion of Lithium in a Dilute Al-Li Alloy Using the Embedded Atom Model

Constant temperature and pressure molecular dynamics are employed to study bulk Al and the substitutional Al-Li alloy using the embedded atom model. The appropriate embedding energy functionals and pair potentials have been determined using known experimental data of bulk Al and Li, together with the results of density functional theory studies of small Al{sub n}-Li{sub m} clusters and the ordered Al{sub 3}Li crystallographic phase. The primary goal is to study the role vacancies play in the early stages of the nucleation and growth of the Al{sub 3}Li crystallographic phase. To this end the authors present the preliminary results of a study of vacancy diffusion in Al, and Li diffusion through the Al matrix via a vacancy mechanism. In the present work the results of vacancy diffusion are analyzed using a modified inverse Laplace transform, producing a continuous distribution of vacancy hopping times which reproduces the characteristic times for both the single and double vacancy hopping events.