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  4. Screened empirical bond-order potentials for Si-C
 
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2013
Journal Article
Title

Screened empirical bond-order potentials for Si-C

Abstract
Typical empirical bond-order potentials are short ranged and give ductile instead of brittle behavior for materials such as crystalline silicon or diamond. Screening functions can be used to increase the range of these potentials. We outline a general procedure to combine screening functions with bond-order potentials that does not require refitting any of the potential's properties. We use this approach to modify J. Tersoff's, P. Erhart and K. Albe's, and T. Kumagai 's Si, C, and Si-C potentials. The resulting potential formulations correctly reproduce brittle materials' response and give an improved description of amorphous phases.
Author(s)
Pastewka, L.
Klemenz, A.
Gumbsch, P.
Moseler, M.
Journal
Physical Review. B  
Project(s)
Topography Evolution  
Funder
European Commission EC  
Open Access
File(s)
Download (635.57 KB)
DOI
10.24406/publica-r-233060
10.1103/PhysRevB.87.205410
Language
English
Fraunhofer-Institut für Werkstoffmechanik IWM  
Keyword(s)
  • interatomic potentials

  • fracture

  • silicon

  • carbon

  • silicon-carbide

  • amorphous phases

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