Modelling (1 0 0) hydrogen-induced platelets in silicon with a multi-scale molecular dynamics approach

We introduce a multiscale molecular dynamics (MD) approach to study the thermal evolution of (1 0 0) hydrogen-induced platelets (HIPs) in silicon. The HIPs are modeled by ∼10 nm long planar defects in a periodically repeated crystalline model system containing ∼25,000 silicon atoms. The initial defe...

Full description

Saved in:
Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2007-12, Vol.401, p.16-20
Main Authors: Moras, G., Colombi Ciacchi, L., Csanyi, G., De Vita, A.
Format: Article
Language:English
Subjects:
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:We introduce a multiscale molecular dynamics (MD) approach to study the thermal evolution of (1 0 0) hydrogen-induced platelets (HIPs) in silicon. The HIPs are modeled by ∼10 nm long planar defects in a periodically repeated crystalline model system containing ∼25,000 silicon atoms. The initial defect models are created either by cleavage of atomic planes or by planar assemblies of vacancies, and are stabilized by saturating the resulting surface dangling bonds with hydrogen atoms. The time evolution of the defects is studied by finite-temperature MD using the “Learn On The Fly” (LOTF) technique. This hybrid scheme allows us to perform accurate density-functional-tight-binding (DFTB) force calculations only on the chemically reactive platelet zone, while the surrounding silicon crystal is described by the Stillinger–Weber (SW) classical potential. Reliable dynamical trajectories are obtained by choosing the DFTB zone in a way which minimizes the errors on the atomic forces.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2007.08.104