Molecular Dynamics Simulation of Binary Fluorozirconate Glass ZrF_(4)·BaF_(2)

作     者：ZHOU Lin-xiang J.R.Hardy XU Xin 周林祥;J.R.Hardy;徐昕

作者机构：Department of PhysicsXiamen UniversityXiamen 361005 Department of Physics and Center for Electro-OpticsUniversity of Nebraska-LincolnNE 68588-0111U.S.A State Key Laboratory for Physical Chemistry of Solid SurfacesDepartment of ChemistryXiamen UniversityXiamen 361005 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：1998年第15卷第5期

页      面：326-328页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

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 

主　　题：zirconate glass Molecular 

摘      要：Binary fluorozirconate glassZrF_(4)·BaF_(2) has been studied by molecular dynamical simulation using parameter-free Gordon-Kim *** 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 *** glass networks commonly are formed by ZrF8,ZrF7 or ZrF6 polyhedra,cross linked by Ba-F ionic *** 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.