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Effective potentials for quasicrystals from ab-initio data
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Brommer, Peter and Gähler, Franz (2006) Effective potentials for quasicrystals from ab-initio data. Philosophical Magazine, Volume 86 (Number 6-8). pp. 753-758. doi:10.1080/14786430500333349
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Official URL: http://dx.doi.org/10.1080/14786430500333349
Abstract
Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys such as quasicrystals, however, realistic effective potentials are almost non-existent. We report here our efforts to develop effective potentials especially for quasicrystalline alloy systems. We use the so-called force-matching method, in which the potential parameters are adapted so as to reproduce the forces and energies optimally in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio methods. As a first application, embedded-atom method potentials for decagonal Al-Ni-Co, icosahedral Ca-Cd, and both icosahedral and decagonal Mg-Zn quasicrystals have been constructed. The influence of the potential range and degree of specialization on the accuracy and other properties is discussed and compared.
| 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. 753-758 | ||||||||
| DOI: | 10.1080/14786430500333349 | ||||||||
| Status: | Peer Reviewed | ||||||||
| Publication Status: | Published | ||||||||
| Access rights to Published version: | Restricted or Subscription Access | ||||||||
| Adapted As: | |||||||||
| Open Access Version: |
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