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

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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.

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Acknowledgments

We thank Dr. K. Oskenkorva for being a continued source of inspiration during the course of this work. This work was performed within the Finnish Centre of Excellence in Computational Molecular Science (CMS), financed by The Academy of Finland and the University of Helsinki. Grants of computer time from the Center for Scientific Computing in Espoo, Finland, are gratefully acknowledged.

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Authors and Affiliations

  1. Helsinki Institute of Physics and Department of Physics, University of Helsinki, P.O. Box 43, FI-00014, Finland

    E. Holmström, A.V. Krasheninnikov & K. Nordlund

  2. Department of Applied Physics, Helsinki University of Technology, P.O. Box 1100, FI-02015, Finland

    A.V. Krasheninnikov

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  1. E. Holmström
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  2. A.V. Krasheninnikov
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  3. K. Nordlund
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Holmström, E., Krasheninnikov, A. & Nordlund, K. Quantum and Classical Molecular Dynamics Studies of the Threshold Displacement Energy in Si Bulk and Nanowire. MRS Online Proceedings Library 1181, 72–83 (2009). https://doi.org/10.1557/PROC-1181-DD05-02

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