摘要
Binary fluorozirconate glassZrF_(4)·BaF_(2) 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.
作者
周林祥
J.R.Hardy
徐昕
ZHOU Lin-xiang;J.R.Hardy;XU Xin(Department of Physics,Xiamen University,Xiamen 361005;Department of Physics and Center for Electro-Optics,University of Nebraska-Lincoln,NE 68588-0111,U.S.A;State Key Laboratory for Physical Chemistry of Solid Surfaces,Department of Chemistry,Xiamen University,Xiamen 361005)
基金
Supported by the U.S.Army Research Office under Grant No.DAAL-03-92-G-0366
the National Natural Science Foundation of China(NSFC)-the Subproject of the Major Project of NSFC:Theoretical Chemistry of Solid Suface and Its Application。
