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Quantum and Classical Molecular Dynamics Studies of the Threshold Displacement Energy in Si Bulk and Nanowires

Published online by Cambridge University Press:  31 January 2011

Eero Holmström ,
Arkady Krasheninnikov  and
Kai Nordlund
Eero Holmström
Affiliation:
eero.holmstrom@helsinki.fi, University of Helsinki, Helsinki Institute of Physics, Helsinki, Finland
Arkady Krasheninnikov
Affiliation:
arkady.krasheninnikov@helsinki.fi, University of Helsinki, Department of Physics, Helsinki, Finland
Kai Nordlund
Affiliation:
kai.nordlund@helsinki.fi, University of Helsinki, Helsinki Institute of Physics, Helsinki, Finland
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Abstract

Using quantum mechanical and classical molecular dynamics computer simulations, we study the full three-dimensional threshold displacement energy surface in Si. We show that the SIESTA density-functional theory method gives a minimum threshold energy of 13 eV that agrees very well with experiments, and predicts an average threshold displacement energy of 36 eV. Using the quantum mechanical result as a baseline, we discuss the reliability of the classical potentials with respect to their description of the threshold energies. We also examine the threshold energies for sputtering in a nanowire, and find that this threshold depends surprisingly strongly on which layer the atom is in.

Keywords

ion-solid interactionsion-implantationelectron irradiation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1181: Symposium DD – Ion Beams and Nano-Engineering , 2009 , 1181-DD05-02
Copyright
Copyright © Materials Research Society 2009

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References

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