Molecular dynamics study of the structure and dynamics of network glasses

Conference · Sun Oct 01 04:00:00 EDT 1989

DOI:https://doi.org/10.1016/0167-2738(90)90315-I· OSTI ID:5440273

Vashishta, P; Kalia, R K; Antonio, G A; Rino, J P; Iyetomi, H; Ebbsjoe, I ^[1]

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1. Argonne National Lab., IL (USA)

Structure and dynamics of binary SiO{sub 2}, GeSe{sub 2} and SiSe{sub 2}, and ternary Ag/Ge/Se chalcogenide glasses are studied using the molecular dynamics (MD) method. Effective potentials consisting of two-body (steric repulsion, Coulomb interactions due to charge transfer, and charge-dipole interaction due to large electronic polarizability of anions) and three-body covalent interactions are proposed for chalcogenide glasses. Using these, MD simulations are performed to study short range order, intermediate range order manifested as the first sharp diffraction peak (FSDP), the vibrational density of states, and the participation ratios. MD results are compared with x-ray and neutron experiments. 14 refs., 6 figs.

• Research Organization: Argonne National Lab., IL (USA)
• Sponsoring Organization: DOE/ER
• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 5440273
• Report Number(s): CONF-891124-1; ON: DE90003782
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360602* -- Other Materials-- Structure & Phase Studies
360603 -- Materials-- Properties
CHALCOGENIDES
CRYSTAL STRUCTURE
DYNAMICS
ENERGY LEVELS
EXCITED STATES
GERMANIUM COMPOUNDS
GERMANIUM SELENIDES
GLASS
MECHANICS
MOLECULES
OXIDES
OXYGEN COMPOUNDS
SELENIDES
SELENIUM COMPOUNDS
SILICON COMPOUNDS
SILICON OXIDES
VIBRATIONAL STATES