Self-Evolving Atomistic Kinetic Monte Carlo simulations of defects in materials

Active volume is a key concept introduced by the SEAKMC. The following figure illustrates the effects of active volumes on the saddle point searches in the SEAKMC. Without using active volumes, searches with a large system size most likely result in failed searches or unrealistic high barriers. This...

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Veröffentlicht in:	Computational materials science 2015-04, Vol.100, p.135-143
Hauptverfasser:	Xu, Haixuan, Stoller, Roger E., Béland, Laurent K., Osetsky, Yuri N.
Format:	Artikel
Sprache:	eng
Schlagworte:	Active volume Computer simulation Defects Evolution Interstitials Kinetic Monte Carlo MATERIALS SCIENCE MATHEMATICS AND COMPUTING Molecular dynamics Monte Carlo methods On-the-fly Reaction kinetics Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC) Time scale
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