中国物理B ›› 2015, Vol. 24 ›› Issue (9): 96102-096102.doi: 10.1088/1674-1056/24/9/096102

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Atomistic simulation of topaz: Structure, defect, and vibrational properties

牛继南a b, 沈晒晒b, 刘章生b, 冯培忠b, 欧雪梅b, 强颖怀b, 朱真才a   

  1. a Post-doctoral Mobile Station of Mechanical Engineering, China University of Mining and Technology, Xuzhou 221116, China;
    b School of Materals Science and Engineering, China University of Mining and Technology, Xuzhou 221116, China
  • 收稿日期:2015-01-09 修回日期:2015-05-11 出版日期:2015-09-05 发布日期:2015-09-05
  • 基金资助:
    Project supported by the Natural Science Foundation of Jiangsu Province, China (Grant Nos. BK20140212) and the Fundamental Research Funds for the Central Universities China (Grant Nos. 2012QNA08).

Atomistic simulation of topaz: Structure, defect, and vibrational properties

Niu Ji-Nan (牛继南)a b, Shen Shai-Shai (沈晒晒)b, Liu Zhang-Sheng (刘章生)b, Feng Pei-Zhong (冯培忠)b, Ou Xue-Mei (欧雪梅)b, Qiang Ying-Huai (强颖怀)b, Zhu Zhen-Cai (朱真才)a   

  1. a Post-doctoral Mobile Station of Mechanical Engineering, China University of Mining and Technology, Xuzhou 221116, China;
    b School of Materals Science and Engineering, China University of Mining and Technology, Xuzhou 221116, China
  • Received:2015-01-09 Revised:2015-05-11 Online:2015-09-05 Published:2015-09-05
  • Contact: Niu Ji-Nan E-mail:jinan.niu@cumt.edu.cn
  • Supported by:
    Project supported by the Natural Science Foundation of Jiangsu Province, China (Grant Nos. BK20140212) and the Fundamental Research Funds for the Central Universities China (Grant Nos. 2012QNA08).

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摘要： The clay force field (CLAYFF) was supplemented by fluorine potential parameters deriving from experimental structures and used to model various topazes. The calculated cell parameters agree well with the observed structures. The quasi-linear correlation of the b lattice parameter to different F/OH ratios calculated by changing fluorine contents in OH-topaz supports that the F content can be measured by an optical method. Hydrogen bond calculations reveal that the hydrogen bond interaction to H1 is stronger than that to H2, and the more fluorine in the structure, the stronger the hydrogen bond interaction of hydroxyl hydrogen. Defect calculations provide the formation energies of all common defects and can be used to judge the ease of formation of them. The calculated vibrational frequencies are fairly consistent with available experimental results, and the 1080-cm-1 frequency often occurring in natural OH-topaz samples can be attributed to Si-F stretching because of the F substitution to OH and the Al-Si exchange.

关键词: topaz, modeling, lattice, defect

Abstract: The clay force field (CLAYFF) was supplemented by fluorine potential parameters deriving from experimental structures and used to model various topazes. The calculated cell parameters agree well with the observed structures. The quasi-linear correlation of the b lattice parameter to different F/OH ratios calculated by changing fluorine contents in OH-topaz supports that the F content can be measured by an optical method. Hydrogen bond calculations reveal that the hydrogen bond interaction to H1 is stronger than that to H2, and the more fluorine in the structure, the stronger the hydrogen bond interaction of hydroxyl hydrogen. Defect calculations provide the formation energies of all common defects and can be used to judge the ease of formation of them. The calculated vibrational frequencies are fairly consistent with available experimental results, and the 1080-cm-1 frequency often occurring in natural OH-topaz samples can be attributed to Si-F stretching because of the F substitution to OH and the Al-Si exchange.

Key words: topaz, modeling, lattice, defect

中图分类号:  (Theory of crystal structure, crystal symmetry; calculations and modeling)

  • 61.50.Ah
61.72.Bb (Theories and models of crystal defects) 78.30.-j (Infrared and Raman spectra) 91.65.An (Mineral and crystal chemistry)