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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
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: |
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| 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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