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Screened empirical bond-order potentials for Si-C

 
: Pastewka, L.; Klemenz, A.; Gumbsch, P.; Moseler, M.

:
Preprint urn:nbn:de:0011-n-2548975 (635 KByte PDF)
MD5 Fingerprint: 1201a2fca9ec40e07df8dad901ed01f6
Created on: 23.5.2014


Physical Review. B 87 (2013), No.20, Art. 205410, 12 pp.
ISSN: 0163-1829
ISSN: 1098-0121
ISSN: 0556-2805
European Commission EC
FP7-PEOPLE; 272619; Topography Evolution
English
Journal Article, Electronic Publication
Fraunhofer IWM ()
interatomic potentials; fracture; silicon; carbon; silicon-carbide; amorphous phases

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.

: http://publica.fraunhofer.de/documents/N-254897.html