Reversed Monte Carlo simulation to XAFS spectra of liquid GeO2 polymorphs

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	Reversed Monte Carlo simulation to XAFS spectra of liquid GeO2 polymorphs
	Wu, ZH ; Lu, KQ ; Li, CX ; Wang, W ; Niu, XJ ; Uruga, T ; Nomura, M
刊名	PHYSICA SCRIPTA
	2005
卷号	T115 页码:1088
ISSN号	0031-8949
通讯作者	Wu, ZH (reprint author), Chinese Acad Sci, Inst High Energy Phys, Beijing Synchrotron Radiat Lab, POB 918,Bin 2-7, Beijing 100039, Peoples R China.
中文摘要	X-ray absorption fine structure (XAFS) spectra of Ge-K edge of liquid GeO2 polymorphs (quartz-type and rutile-type GeO2) at temperature 1126 degrees C were collected at Beijing Synchrotron Radiation Facility (BSRF) and Spring-8. Reversed Monte Carlo (RMC) method was used to simulate the XAFS spectra with (2)-weight. More than 200 independent configurations were used to do statistic analysis. There are 3.7 oxygen atoms surrounding Ge with Ge-O bond length of 1.74 angstrom for rutile-type GeO2 melt, and 3.6 oxygen atoms surrounding Ge with Ge-O bond length of 1.75 angstrom for quartz-type GeO2 melt. The long-range order was completely destroyed and partial short-range and intermediate-range order were kept in the two kinds of liquid GeO2 (at 1126 degrees C). Because partial Ge-O bonds were broken, the local atomic structures of liquid GeO2 were reconstructed. Besides the four-folded Ge-O coordination, three-folded and five-folded coordinations were also found. The liquid structures of the two GeO2 polymorphs are similar but not the same. The averaged Ge-O-Ge and O-Ge-O coordination triangles are larger in QGeO(2) melt than in RGeO2 melt.
收录类别	SCI
语种	英语
公开日期	2013-09-24
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/52163]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Wu, ZH,Lu, KQ,Li, CX,et al. Reversed Monte Carlo simulation to XAFS spectra of liquid GeO2 polymorphs[J]. PHYSICA SCRIPTA,2005,T115:1088.
APA	Wu, ZH.,Lu, KQ.,Li, CX.,Wang, W.,Niu, XJ.,...&Nomura, M.(2005).Reversed Monte Carlo simulation to XAFS spectra of liquid GeO2 polymorphs.PHYSICA SCRIPTA,T115,1088.
MLA	Wu, ZH,et al."Reversed Monte Carlo simulation to XAFS spectra of liquid GeO2 polymorphs".PHYSICA SCRIPTA T115(2005):1088.