反应合成法制备Ag/SnO_2复合材料中Ag_6O_2/SnO_2低指数界面研究  

Study on Ag_6O_2/SnO_2 Lower Index Interfaces in Ag/SnO_2 Composites Prepared by Reactive Synthesis

作　　者：杜晔平[1] 陈敬超[1] 冯晶[1] 周晓龙[1] 于杰[1] 

机构地区：[1]昆明理工大学稀贵及有色先进材料教育部重点实验室,云南昆明650093

出　　处：《稀有金属材料与工程》2010年第6期980-984,共5页Rare Metal Materials and Engineering

基　　金：国家自然科学基金(50874054);云南省自然科学基金重点项目(2006E003Z)

摘　　要：利用Ag/SnO2复合材料界面高分辨透射电镜分析结果,运用第一性原理对复合材料界面结合进行模拟计结果表明,反应合成后Ag6O2(101)面与SnO2(110)面存在晶格匹配,结合能、布居分布和态密度均表明这两个自由表结合与实验现象吻合,电子差分密度进一步证实未分解的Ag6O2向Sn提供富氧环境,利于纳米SnO2颗粒生成,分析界面表层原子的弛豫状态。Ag6O2/SnO2 interface bonding of Ag/SnO2 composites was simulated by HRTEM image analysis and first-principles calculations. Results show that there is lattice match between the interfaces of SnO2（10） and Ag6O2（101）. According to cohesive energy, population and density of state （DOS）, it is found the bonding of the two free interfaces is in good agreement with the experiment results. Furthermore, the electron density difference verifies the undecomposed Ag6O2 provided an oxygen-rich environment for Sn, which is favorable for SnO2 particle formation. At last the relaxation state of surface atoms in the interface was analyzed

关 键 词：第一原理 界面 结合能 弛豫 AG/SNO2 

分 类 号：TB331[一般工业技术—材料科学与工程]