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Describing bond-breaking processes by reactive potentials

Importance of an environment-dependent interaction range
: Pastewka, L.; Pou, P.; Perez, R.; Gumbsch, P.; Moseler, M.

Postprint urn:nbn:de:0011-n-871994 (2.7 MByte PDF)
MD5 Fingerprint: 93af9b387344e9d95de087eedf5b5882
Erstellt am: 10.4.2009

Physical Review. B 78 (2008), Nr.16, Art. 161402, 4 S.
ISSN: 0163-1829
ISSN: 1098-0121
ISSN: 0556-2805
ISSN: 2469-9950
Zeitschriftenaufsatz, Elektronische Publikation
Fraunhofer IWM ()
bond-breaking; reactive bond-order; first nearest neighbor model

First nearest-neighbor models are routinely used for atomistic modeling of covalent materials. Neighbors are usually determined by looking for atoms within a fixed interaction range. While these models provide a faithful description of material properties near equilibrium, the limited interaction range introduces problems in heterogeneous environments and when bond-breaking processes are of concern. We demonstrate in this Rapid Communication that the reliability of reactive bond-order potentials is substantially improved by using an environment-dependent first nearest-neighbor definition.