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Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals

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Hocker, S., Gähler, Franz and Brommer, Peter (2006) Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals. Philosophical Magazine, Volume 86 (Number 6-8). pp. 1051-1057. doi:10.1080/14786430500259734

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Official URL: http://dx.doi.org/10.1080/14786430500259734

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Abstract

A1 diffusion in decagonal Al-Ni-Co and Al-Cu-Co quasicrystals is investigated by molecular dynamics simulations. Results obtained with newly developed embedded-atom method potentials are compared with our previous work with effective pair potentials. With both types of potential, strong aluminium diffusion is observed above two-thirds of the melting temperature, and the general behaviours of the system are quite similar. The diffusion constant is measured as a function of temperature and pressure, and the activation enthalpies and activation volumes are determined from the resulting Arrhenius plot. For a number of important diffusion processes, the energy barriers are determined with molecular statics simulations. The qualitative behaviour of the dynamics is also confirmed by ab-initio simulations.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Divisions: Faculty of Science > Engineering
Journal or Publication Title: Philosophical Magazine
Publisher: Taylor & Francis
ISSN: 1478-6435
Official Date: 19 August 2006
Dates:
DateEvent
19 August 2006Published
14 July 2005Accepted
19 May 2005Submitted
Volume: Volume 86
Number: Number 6-8
Page Range: pp. 1051-1057
DOI: 10.1080/14786430500259734
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access

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