Atomic correlations and intermediate-range order in molten and amorphous GeSe/sub 2/

Journal Article · Mon Apr 03 04:00:00 EDT 1989 · Phys. Rev. Lett.; (United States)

DOI:https://doi.org/10.1103/PhysRevLett.62.1651· OSTI ID:6482754

Vashishta, P; Kalia, R K; Antonio, G A; Ebbsjoe, I

Interatomic potentials consisting of two-body and three-body covalent forces are proposed for GeSe/sub 2/. Using these in molecular-dynamics simulations, the nature of intermediate-range order is investigated. All the features in S(q), including the first sharp diffraction peak (FSDP), are in agreement with experiments. The FSDP arises from Ge-Ge and Ge-Se correlations between 4--8 A, and the anomalous decrease in its height on cooling is due to frustration enhanced by increased density. The statistics of edge-sharing tetrahedra and rings are also discussed.

• Research Organization: Argonne National Laboratory, Argonne, Illinois 60439
• OSTI ID: 6482754
• Journal Information: Phys. Rev. Lett.; (United States), Journal Name: Phys. Rev. Lett.; (United States) Vol. 62:14; ISSN PRLTA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360602* -- Other Materials-- Structure & Phase Studies
AMORPHOUS STATE
CHALCOGENIDES
CORRELATIONS
DYNAMICS
GERMANIUM COMPOUNDS
GERMANIUM SELENIDES
INTERATOMIC FORCES
MANY-BODY PROBLEM
MECHANICS
MOLECULES
ORDER PARAMETERS
SELENIDES
SELENIUM COMPOUNDS
SIMULATION
THREE-BODY PROBLEM
TWO-BODY PROBLEM