Structural correlations and vibrational spectra of molten and glassy GeSe2

Conference · Sat Oct 01 00:00:00 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
• Resource Relation: Conference: 11. symposium on the reactivity of solids, Princeton, NJ, USA, 19 Jun 1988; Other Information: Portions of this document are illegible in microfiche products
• Country of Publication: United States
• Language: English

Related Subjects

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