Surface reconstruction on stishovite SiO_2,HfO_2 and rutile TiO_2 (001)

作     者：汤富领 岳瑞 路文江 

作者机构：State Key Laboratory of Gansu Advanced Non-ferrous Metal MaterialsDepartment of Materials Science and EngineeringLanzhou University of Technology Key Laboratory of Non-ferrous Metal Alloys and Processing of Ministry of EducationLanzhou University of Technology 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2011年第20卷第2期

页      面：389-394页

核心收录：

学科分类：080903[工学-微电子学与固体电子学] 0809[工学-电子科学与技术（可授工学、理学学位）] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 

基　　金：supported by the National Natural Science Foundation of China (Grant No. 10964003) the Natural Science Foundation of Gansu Province (Grant No. 096RJZA102) Specialized Research Fund for the Doctoral Program of Higher Education (GrantNo. 20096201120002) the China Postdoctoral Science Foundation (Grant No. 20100470886) 

主　　题：surface reconstruction molecular dynamics oxides 

摘      要：This paper systematically investigates the surface reconstruction processes and patterns on stishovite SiO2, HfO2 and rutile TiO2 （001） by using classical molecular dynamics. It is found that these three surfaces relax instead of reconstruction at 0 K, and have little possibility to reconstruct below 40 K. Above 40 K, surface reconstructions take place as collective atomic motion which can be speeded by higher temperature or compressed strain. Several reconstruction patterns with approximate surface energies are found, and electrostatic potentials on them are also provided in comparison with possible microscopic results.