Otro
Amorphous ZrF4-a molecular dynamics study
Registration in:
Solid State Ionics, v. 63-65, n. C, p. 644-649, 1993.
0167-2738
WOS:A1993LZ39400097
2-s2.0-0027663169
Author
Rino, José Pedro
Antonio, Giomal A.
Abstract
Using 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.