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Localized Phonon Densities of States at Grain Boundaries in Silicon

Published online by Cambridge University Press:  16 March 2022

Peter Rez Open the ORCID record for Peter Rez [Opens in a new window] ,
Tara Boland ,
Christian Elsässer  and
Arunima Singh
Peter Rez*
Affiliation:
Department of Physics, Arizona State University, Tempe, AZ 85287-1504, USA
Tara Boland
Affiliation:
School For Engineering of Matter Transport and Energy, Arizona State University, Tempe, AZ 85287-6106, USA
Christian Elsässer
Affiliation:
Fraunhofer Institute for Mechanics of Materials IWM, Wöhlerstraße 11, 79108 Freiburg, Germany
Arunima Singh
Affiliation:
Department of Physics, Arizona State University, Tempe, AZ 85287-1504, USA
*
*Corresponding author: Peter Rez, E-mail: [email protected]
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Abstract

Since it is now possible to record vibrational spectra at nanometer scales in the electron microscope, it is of interest to explore whether extended defects in crystals such as dislocations or grain boundaries will result in measurable changes of the phonon densities of states (dos) that are reflected in the spectra. Phonon densities of states were calculated for a set of high angle grain boundaries in silicon. The boundaries are modeled by supercells with up to 160 atoms, and the vibrational densities of states were calculated by taking the Fourier transform of the velocity–velocity autocorrelation function from molecular dynamics simulations with larger supercells doubled in all three directions. In selected cases, the results were checked on the original supercells by comparison with the densities of states obtained by diagonalizing the dynamical matrix calculated using density functional theory. Near the core of the grain boundary, the height of the optic phonon peak in the dos at 60 meV was suppressed relative to features due to acoustic phonons that are largely unchanged relative to their bulk values. This can be attributed to the variation in the strength of bonds in grain boundary core regions where there is a range of bond lengths.

Keywords

DFT (density functional theory)EELS (electron energy-loss spectroscopy)grain boundarylocalized phononMD (molecular dynamics)
Type
Software and Instrumentation
Information
Microscopy and Microanalysis , Volume 28 , Issue 3 , June 2022 , pp. 672 - 679
Copyright
Copyright © The Author(s), 2022. Published by Cambridge University Press on behalf of the Microscopy Society of America

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