Combining rare events techniques: phase change in Si nanoparticles

DOI10.1007/S10955-011-0390-9MaRDI QIDQ658461zbMATH OpenOpenAlexFDO

Authors Sergio Orlandini, Simone Meloni, Giovanni Ciccotti

Publication date 12 January 2012

Published in Journal of Statistical Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1104.3424

zbMATH Keywords

parallel temperingrare eventsorder-disorder phase transitionrestrained MDSi nanoparticles

Mathematics Subject Classification ID

Phase transitions (general) in equilibrium statistical mechanics (82B26) Statistical mechanics of nanostructures and nanoparticles (82D80)

Abstract: We introduce a combined Restrained MD/Parallel Tempering approach to study the difference in free energy as a function of a set of collective variables between two states in presence of unknown slow degrees of freedom. We applied this method to study the relative stability of the amorphous vs crystalline nanoparticles of size ranging between 0.8 and 1.8 nm as a function of the temperature. We found that, at variance with bulk systems, at low T small nanoparticles are amorphous and undergo an amorphous-to-crystalline phase transition at higher T. On the contrary, large nanoparticles recover the bulk-like behavior: crystalline at low $T$ and amorphous at high T.

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Cites work

• scientific article; zbMATH DE number 1178976 (Why is no real title available?)
• Statistical Mechanics of Fluid Mixtures
• Towards a theory of transition paths

Cited in

(1)

• A metadynamics-based approach to sampling crystallisation events

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