Rino, José PedroAntonio, Giomal A. [UNESP]2014-05-272014-05-271993-09-01Solid State Ionics, v. 63-65, n. C, p. 644-649, 1993.0167-2738http://hdl.handle.net/11449/130432Using an effective two-body interaction potential, a molecular dynamics study of the structural properties of amorphous ZrF4 phase is presented. The effective pair potential includes steric repulsion, Coulomb interaction due to charge transfer, and charge-dipole interaction due to the large electronic polarizability of anions. The results for structural correlations, such as pair distribution functions, coordination numbers, and bond angle distributions are presented. Excellent agreement is obtained by comparing experimental X-ray diffraction and the simulated static X-ray structure factor. © 1993.644-649engAmorphous materialsComposition effectsMolecular structureMolecular vibrationsPhase transitionsPhysical propertiesX ray analysisBond angle distributionCharge dipole interactionCharge transferCoordination numberCoulomb interactionMolecular dynamics studySimulated static x-ray structure factorSteric repulsionZirconium compoundsArtigo10.1016/0167-2738(93)90173-ZWOS:A1993LZ39400097Acesso restrito2-s2.0-0027663169