AMORPHOUS ZRF4 - A MOLECULAR-DYNAMICS STUDY

被引：1

作者：

RINO, JP ^{[1
]}

ANTONIO, GA ^{[1
]}

机构：

[1] UNIV ESTADUAL PAULISTA,BR-17033 BAURU,SP,BRAZIL

来源：

SOLID STATE IONICS | 1993年 / 63-5卷

基金：

巴西圣保罗研究基金会;

关键词：

D O I：

10.1016/0167-2738(93)90173-Z

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：644 / 649

页数：6

共 31 条

[1] A STRUCTURAL INTERPRETATION OF THE VIBRATIONAL-SPECTRA OF BINARY FLUOROHAFNATE GLASSES [J].