中国物理B ›› 2011, Vol. 20 ›› Issue (2): 26801-026801.doi: 10.1088/1674-1056/20/2/026801

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Surface reconstruction on stishovite SiO2, HfO2 and rutile TiO2 (001)

岳瑞1, 路文江1, 汤富领2   

  1. (1)Key Laboratory of Non-ferrous Metal Alloys and Processing of Ministry of Education, Lanzhou University of Technology, Lanzhou 730050, China; (2)State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, China; Key Laboratory of Non-ferrous Metal Alloys and Processing of Ministry of Educatio
  • 收稿日期:2010-07-16 修回日期:2010-08-24 出版日期:2011-02-15 发布日期:2011-02-15
  • 基金资助:
    Project 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 (Grant No. 20096201120002) and the China Postdoctoral Science Foundation (Grant No. 20100470886).

Surface reconstruction on stishovite SiO2, HfO2 and rutile TiO2 (001)

Tang Fu-Ling(汤富领)a)b)† , Yue Rui(岳瑞) b), and Lu Wen-Jiang(路文江)b)   

  1. a State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, China; b  Key Laboratory of Non-ferrous Metal Alloys and Processing of Ministry of EducatioKey Laboratory of Non-ferrous Metal Alloys and Processing of Ministry of Education, Lanzhou University of Technology, Lanzhou 730050, China
  • Received:2010-07-16 Revised:2010-08-24 Online:2011-02-15 Published:2011-02-15
  • Supported by:
    Project 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 (Grant No. 20096201120002) and the China Postdoctoral Science Foundation (Grant No. 20100470886).

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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.

关键词: surface reconstruction, molecular dynamics, oxides

Abstract: 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.

Key words: surface reconstruction, molecular dynamics, oxides

中图分类号:  (Structure of clean surfaces (and surface reconstruction))

  • 68.35.B-
71.15.Pd (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)