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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

Published online by Cambridge University Press:  10 February 2011

P. M. Derlet ,
R. Hoier ,
R. Holmestad ,
K. Marthinsen  and
N. Ryum
P. M. Derlet
Affiliation:
Department of Physics, Norwegian University of Science and Technology (NTNU), N-7034 Trondheim, Norway.
R. Hoier
Affiliation:
Department of Physics, Norwegian University of Science and Technology (NTNU), N-7034 Trondheim, Norway.
R. Holmestad
Affiliation:
Department of Physics, Norwegian University of Science and Technology (NTNU), N-7034 Trondheim, Norway.
K. Marthinsen
Affiliation:
Department of Metallurgy, Norwegian University of Science and Technology (NTNU), N-7034 Trondheim, Norway.
N. Ryum
Affiliation:
Department of Metallurgy, Norwegian University of Science and Technology (NTNU), N-7034 Trondheim, Norway.
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Abstract

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 Aln-Lim clusters and the ordered Al3Li crystallographic phase. The primary goal is to study the role vacancies play in the early stages of the nucleation and growth of the Al3Li crystallographic phase. To this end we 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 analysed 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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 538: Symposium J – Multiscale Modelling of Materials , 1998 , 359
Copyright
Copyright © Materials Research Society 1999

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