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Potfit : effective potentials from ab initio data
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Brommer, Peter and Gähler, Franz (2007) Potfit : effective potentials from ab initio data. Modelling and Simulation in Materials Science and Engineering, Volume 15 (Number 3). pp. 295-304. doi:10.1088/0965-0393/15/3/008 ISSN 0965-0393.
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Official URL: http://dx.doi.org/10.1088/0965-0393/15/3/008
Abstract
We present a program called potfit which generates an effective atomic interaction potential by matching it to a set of reference data computed in first-principles calculations. It thus allows one to perform large-scale atomistic simulations of materials with physically justified potentials. We describe the fundamental principles behind the program, emphasizing its flexibility in adapting to different systems and potential models, while also discussing its limitations. The program has been used successfully in creating effective potentials for a number of complex intermetallic alloys, notably quasicrystals.
Item Type: | Journal Article | ||||||
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Subjects: | Q Science > QC Physics | ||||||
Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | ||||||
Journal or Publication Title: | Modelling and Simulation in Materials Science and Engineering | ||||||
Publisher: | IOP Publishing | ||||||
ISSN: | 0965-0393 | ||||||
Official Date: | 15 March 2007 | ||||||
Dates: |
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Volume: | Volume 15 | ||||||
Number: | Number 3 | ||||||
Page Range: | pp. 295-304 | ||||||
DOI: | 10.1088/0965-0393/15/3/008 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||
Open Access Version: |
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