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

doi:10.1088/1674-1056/24/9/096102

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.

Keywords: topaz modeling lattice defect

Received: 09 January 2015
Revised: 11 May 2015
Accepted manuscript online:

PACS:	61.50.Ah	(Theory of crystal structure, crystal symmetry; calculations and modeling)
	61.72.Bb	(Theories and models of crystal defects)
	78.30.-j	(Infrared and Raman spectra)
	91.65.An	(Mineral and crystal chemistry)

Fund: 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).

Corresponding Authors: Niu Ji-Nan
E-mail: jinan.niu@cumt.edu.cn

Cite this article:

Niu Ji-Nan (牛继南), Shen Shai-Shai (沈晒晒), Liu Zhang-Sheng (刘章生), Feng Pei-Zhong (冯培忠), Ou Xue-Mei (欧雪梅), Qiang Ying-Huai (强颖怀), Zhu Zhen-Cai (朱真才) Atomistic simulation of topaz: Structure, defect, and vibrational properties 2015 Chin. Phys. B 24 096102

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

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