Publicação: Amorphous ZrF4-a molecular dynamics study
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Elsevier B.V.
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Resumo
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.
Descrição
Palavras-chave
Amorphous materials, Composition effects, Molecular structure, Molecular vibrations, Phase transitions, Physical properties, X ray analysis, Bond angle distribution, Charge dipole interaction, Charge transfer, Coordination number, Coulomb interaction, Molecular dynamics study, Simulated static x-ray structure factor, Steric repulsion, Zirconium compounds
Idioma
Inglês
Como citar
Solid State Ionics, v. 63-65, n. C, p. 644-649, 1993.
