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Reversed Monte Carlo simulation to XAFS spectra of liquid GeO2 polymorphs
Wu ZH(吴忠华); Wu, ZH; Lu, KQ; Li, CX; Wang, W; Niu, XJ; Uruga, T; Nomura, M
2005
Source PublicationPHYSICA SCRIPTA
VolumeT115Pages:1088-1090
Corresponding Author[Wu, Zhonghua] Chinese Acad Sci, Inst High Energy Phys, Beijing Synchrotron Radiat Lab, Beijing 100039, Peoples R China ; [Lu, Kunquan ; Li, Chenxi ; Wang, Wei ; Niu, Xiaojuan] Chinese Acad Sci, Inst Phys, Beijing 100080, Peoples R China ; [Lu, Kunquan ; Li, Chenxi ; Wang, Wei ; Niu, Xiaojuan] Chinese Acad Sci, Ctr Condensed Matter Phys, Beijing 100080, Peoples R China ; [Uruga, T.] Inst Phys & Chem Res, Wako, Saitama 35101, Japan ; [Nomura, M.] High Energy Accelerator Res Org, Inst Mat Struct Sci, Tsukuba, Ibaraki 3050801, Japan
SubtypeArticle
AbstractX-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.
Subject AreaPhysics
URL查看原文
Language英语
WOS Research AreaPhysics
WOS SubjectPhysics, Multidisciplinary
WOS IDWOS:000204272100331
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Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/239029
Collection多学科研究中心
实验物理中心
Affiliation中国科学院高能物理研究所
First Author AffilicationInstitute of High Energy
Recommended Citation
GB/T 7714
Wu ZH,Wu, ZH,Lu, KQ,et al. Reversed Monte Carlo simulation to XAFS spectra of liquid GeO2 polymorphs[J]. PHYSICA SCRIPTA,2005,T115:1088-1090.
APA 吴忠华.,Wu, ZH.,Lu, KQ.,Li, CX.,Wang, W.,...&Nomura, M.(2005).Reversed Monte Carlo simulation to XAFS spectra of liquid GeO2 polymorphs.PHYSICA SCRIPTA,T115,1088-1090.
MLA 吴忠华,et al."Reversed Monte Carlo simulation to XAFS spectra of liquid GeO2 polymorphs".PHYSICA SCRIPTA T115(2005):1088-1090.
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