Joly, Jean-François, Béland, Laurent Karim, Brommer, Peter and Mousseau, N. (Normand) (2013) Contribution of vacancies to relaxation in amorphous materials : a kinetic activation-relaxation technique study. Physical Review B (Condensed Matter and Materials Physics), 87 (14). 144204. doi:10.1103/PhysRevB.87.144204

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Abstract

The nature of structural relaxation in disordered systems such as amorphous silicon (a-Si) remains a fundamental issue in our attempts at understanding these materials. While a number of experiments suggest that mechanisms similar to those observed in crystals, such as vacancies, could dominate the relaxation, theoretical arguments point rather to the possibility of more diverse pathways. Using the kinetic activation-relaxation technique, an off-lattice kinetic Monte Carlo method with on-the-fly catalog construction, we resolve this question by following 1000 independent vacancies in a well-relaxed a-Si model at 300 K over a timescale of up to one second. Less than one percent of these survive over this period of time and none diffuse more than once, showing that relaxation and diffusion mechanisms in disordered systems are fundamentally different from those in the crystal.

Item Type:	Journal Article
Divisions:	Faculty of Science > Physics Faculty of Science > Centre for Scientific Computing
Journal or Publication Title:	Physical Review B (Condensed Matter and Materials Physics)
Publisher:	American Physical Society
ISSN:	1098-0121
Official Date:	30 April 2013
Dates:	Date Event 30 April 2013 Published
Volume:	87
Number:	14
Article Number:	144204
DOI:	10.1103/PhysRevB.87.144204
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access

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