Dynamical structure factor and vibrational normal modes of SiO2 glass

Wei Jin; Rajiv K. Kalia; Priya Vashishta

Dynamical structure factor and vibrational normal modes of SiO₂ glass

Wei Jin
, Rajiv K. Kalia
, Priya Vashishta

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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.

Original language	English
Title of host publication	Materials Theory and Modelling
Publisher	Publ by Materials Research Society
Pages	343-348
Number of pages	6
ISBN (Print)	1558991867
State	Published - 1993
Externally published	Yes
Event	Proceedings of the Materials Research Society Symposium - Boston, MA, USA Duration: Nov 30 1992 → Dec 3 1992

Publication series

Name	Materials Research Society Symposium Proceedings
Volume	291
ISSN (Print)	0272-9172

Conference

Conference	Proceedings of the Materials Research Society Symposium
City	Boston, MA, USA
Period	11/30/92 → 12/3/92

Cite this

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title = "Dynamical structure factor and vibrational normal modes of SiO2 glass",

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.",

author = "Wei Jin and Kalia, \{Rajiv K.\} and Priya Vashishta",

year = "1993",

language = "English",

isbn = "1558991867",

series = "Materials Research Society Symposium Proceedings",

publisher = "Publ by Materials Research Society",

pages = "343--348",

booktitle = "Materials Theory and Modelling",

note = "Proceedings of the Materials Research Society Symposium ; Conference date: 30-11-1992 Through 03-12-1992",

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TY - GEN

T1 - Dynamical structure factor and vibrational normal modes of SiO2 glass

AU - Jin, Wei

AU - Kalia, Rajiv K.

AU - Vashishta, Priya

PY - 1993

Y1 - 1993

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/0027226489

M3 - Conference contribution

AN - SCOPUS:0027226489

SN - 1558991867

T3 - Materials Research Society Symposium Proceedings

SP - 343

EP - 348

BT - Materials Theory and Modelling

PB - Publ by Materials Research Society

T2 - Proceedings of the Materials Research Society Symposium

Y2 - 30 November 1992 through 3 December 1992