Molecular Dynamics Simulation of Binary Fluorozirconate Glass ZrF4.BaF2
ZHOU Lin-xiang1, J.R. Hardy2, XU Xin3
1Department of Physics, Xiamen University, Xiamen 361005
2Department of Physics and Center for Electro-Optics, University of Nebraska-Lincoln, NE 68588-0111, U. S. A.
3State Key Laboratory for Physical Chemistry of Solid Surfaces, Department of Chemistry, Xiamen University, Xiamen 361005
Molecular Dynamics Simulation of Binary Fluorozirconate Glass ZrF4.BaF2
ZHOU Lin-xiang1;J.R. Hardy2;XU Xin3
1Department of Physics, Xiamen University, Xiamen 361005
2Department of Physics and Center for Electro-Optics, University of Nebraska-Lincoln, NE 68588-0111, U. S. A.
3State Key Laboratory for Physical Chemistry of Solid Surfaces, Department of Chemistry, Xiamen University, Xiamen 361005
Abstract： Binary fluorozirconate glass ZrF4.BaF2 has been studied by molecular dynamical simulation using parameter-free Gordon-Kim potentials. In these simulations a novel technique is employed to monitor the motion of ions, thus the structure pictures of glass and the microscopic motion mechanism of ionic conduction are clearly and directly obtained. The glass networks commonly are formed by ZrF8, ZrF7 or ZrF6 polyhedra, cross linked by Ba-F ionic bonds. The mean distance of the ionic nearest neighboring at 300K is about 3.90Å (Zr-Zr), 3.87Å(Zr-Ba), and 1.96Å(Zr-F). The two stronger peaks of five main peaks of vibrational spectra are at about 540-600 and 460-510cm-1 and three weaker peaks at about 386-416, 322-348, and 183-196cm-1. The other properties of glass: density, thermal expansion coefficient, polarization, and glass transition temperature are also examined.
1998, Vol. 15 
