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Embedded atom method potentials for Al-Pd-Mn phases
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Schopf, D., Brommer, Peter, Frigan, B. and Trebin, H. R. (2012) Embedded atom method potentials for Al-Pd-Mn phases. Physical Review B (Condensed Matter and Materials Physics), Volume 85 (Number 5). Article number 054201. doi:10.1103/PhysRevB.85.054201
An open access version can be found in:
Official URL: http://link.aps.org/doi/10.1103/PhysRevB.85.054201
Abstract
A novel embedded atom method (EAM) potential for the Ξ phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are obtained if one allows for oscillations on two different length scales. These potentials stabilize structure models of the Ξ phases and describe their energy with high accuracy. Simulations at temperatures up to 1200 K show very good agreement with ab initio results with respect to stability and dynamics of the system.
| Item Type: | Journal Article | ||||||
|---|---|---|---|---|---|---|---|
| Subjects: | Q Science > QC Physics | ||||||
| Divisions: | Faculty of Science > Engineering | ||||||
| Journal or Publication Title: | Physical Review B (Condensed Matter and Materials Physics) | ||||||
| Publisher: | American Physical Society | ||||||
| ISSN: | 1098-0121 | ||||||
| Official Date: | 3 February 2012 | ||||||
| Dates: |
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| Volume: | Volume 85 | ||||||
| Number: | Number 5 | ||||||
| Article Number: | Article number 054201 | ||||||
| DOI: | 10.1103/PhysRevB.85.054201 | ||||||
| Status: | Peer Reviewed | ||||||
| Publication Status: | Published | ||||||
| Access rights to Published version: | Restricted or Subscription Access | ||||||
| Open Access Version: |
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