Structural correlations and vibrational spectra of molten and glassy GeSe2

Conference · Sat Oct 01 04:00:00 EDT 1988

OSTI ID:6526084

Vashishta, P; Kalia, R K; Ebbsjoe, I

Using an effective interionic interaction the properties of vitreous and molten GeSe2 are investigated by molecular dynamics method (MD). The effective interaction includes steric repulsion. Coulomb interactions due to charge transfer, and charge-dipole interaction due to large electronic polarizability of anions. Calculations are carried out on systems consisting of 648- and 5184-particles. Results for partial pair distribution functions, static structure factors, distribution of bond angles, and vibrational density of states are calculated at various temperatures in the molten and glassy states. Short range order in both glassy and molten states is dominated by Ge(Se/sub 1/2/)4 tetrahedra and Ge-Se, Se-Se and Ge-Ge bond lengths are found to be 2.35, 3.75 and 4.30 /angstrom/, respectively. The static structure factor exhibits the first sharp diffraction peak (FSDP), a characteristic of intermediate range order in chalcogenide glasses, as well as all the other peaks observed in x-ray and neutron diffraction measurements. 44 refs., 11 figs.

• Research Organization: Argonne National Lab., IL (USA)
• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 6526084
• Report Number(s): CONF-880623-6; ON: DE89005861
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360602* -- Other Materials-- Structure & Phase Studies
BOND ANGLE
BOND LENGTHS
CHALCOGENIDES
COHERENT SCATTERING
DIFFRACTION
DIMENSIONS
ENERGY LEVELS
EXCITED STATES
GERMANIUM COMPOUNDS
GERMANIUM SELENIDES
GLASS
LENGTH
MATERIALS
NEUTRON DIFFRACTION
OXIDES
OXYGEN COMPOUNDS
SCATTERING
SELENIDES
SELENIUM COMPOUNDS
SEMICONDUCTOR MATERIALS
SILICON COMPOUNDS
SILICON OXIDES
STRUCTURE FACTORS
TEMPERATURE EFFECTS
VIBRATIONAL STATES
X-RAY DIFFRACTION