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Dynamical Structure Factor and Vibrational Normal Modes of SiO2 Glass

Published online by Cambridge University Press:  01 January 1992

Wei Jin ,
Rajiv K. Kalia  and
Priya Vashishta
Wei Jin
Affiliation:
Concurrent Computing Laboratory for Materials Simulations Department of Physics & Astronomy and Department of Computer ScienceLouisiana State University, Baton Rouge, Louisiana 70803-4001
Rajiv K. Kalia
Affiliation:
Concurrent Computing Laboratory for Materials Simulations Department of Physics & Astronomy and Department of Computer ScienceLouisiana State University, Baton Rouge, Louisiana 70803-4001
Priya Vashishta
Affiliation:
Concurrent Computing Laboratory for Materials Simulations Department of Physics & Astronomy and Department of Computer ScienceLouisiana State University, Baton Rouge, Louisiana 70803-4001
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Abstract

We study the atomic vibrational dynamics in silica glass (a-SiO2) using molecular-dynamics (MD) simulations and classical lattice dynamics method. The SiO2 glasses were generated by molecular-dynamics and steepest-descent quench (SDQ) using an effective interatomic potential consisting of two-body and three-body interactions. The frequency and eigenvectors of vibrational normal modes are obtained by diagonalization of the dynamical matrix. The partial and total vibrational density of states (DOS), bond-projected DOS, participation ratio (PR), and neutron-weighted dynamic structure factor are calculated. The results are compared with inelastic neutron scattering experiments on SiO2 glass.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 343
Copyright
Copyright © Materials Research Society 1993

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References

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