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

作　　者：汤富领 岳瑞 路文江 

机构地区：[1]State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials,Department of Materials Science and Engineering,Lanzhou University of Technology [2]Key Laboratory of Non-ferrous Metal Alloys and Processing of Ministry of Education,Lanzhou University of Technology

出　　处：《Chinese Physics B》2011年第2期389-394,共6页中国物理B（英文版）

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)

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.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.

关 键 词：surface reconstruction molecular dynamics OXIDES 

分 类 号：TN304.21[电子电信—物理电子学]