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 str...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^-1frequency 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.展开更多
A novel method for preparing Ta-doped Ti02 via using Ta2 05 as the doping source is proposed. The preparation process combines the hydrothernlal fluorination of Ta2O5 and the subsequent formation of Ta-doped TiO2 sol....A novel method for preparing Ta-doped Ti02 via using Ta2 05 as the doping source is proposed. The preparation process combines the hydrothernlal fluorination of Ta2O5 and the subsequent formation of Ta-doped TiO2 sol. The results show that the doped sample annealed at 393 K generates an unstable intermediate NH4 TiOF3, which converts into anatase TiO2 with the increase of temperature. After annealing at ≥673K, the Ta-doped TiO2 nanocrystals with the grain size 〈20nm are obtained. Both the XRD and TG-DSC results confirm that Ta doping prevents the anatase-rutile crystal transition of TiO2. The band gap values of the doped samples, as obtained by UV-vis diffuse reflectance spectra, are smaller than that of pure anatase TiO2. The first-principle pseudopotential method calculations indicate that Ta5＋ lies in the TiO2 lattice at the interstitial position.展开更多
Ta_(2)O_(5) films are deposited on fused silica substrates by electron beam evaporation method.The optical property,x-ray photoelectron spectroscopy,band gap and nanosecond laser-induced damage threshold(LIDT)of the f...Ta_(2)O_(5) films are deposited on fused silica substrates by electron beam evaporation method.The optical property,x-ray photoelectron spectroscopy,band gap and nanosecond laser-induced damage threshold(LIDT)of the films before and after annealing are studied.It is found that the existence of an oxygen vacancy results in the decrease of the transmittance,refractive index,both macroscopic band gap and microscopic band gap,and the LIDT of Ta_(2)O_(5) films.If the oxygen vacancy forms,the macroscopic band gap decreases 2%.However,when the oxygen vacancy forms the microscopic band gap decreases 73%for crystalline Ta_(2)O_(5) and 77%for amorphous Ta_(2)O_(5).The serious decrease of microscopic band gap may significantly increase the absorbance of the micro-area in Ta_(2)O_(5) films when irradiated by laser,thus the damage probability increases.It is consistent with our experimental results that the LIDT of the as-deposited Ta_(2)O_(5) films is 7.3 J/cm^(2),which increases 26%to 9.2 J/cm^(2) when the oxygen vacancy is eliminated after annealing.展开更多
Ta2O5 films are prepared by e-beam evaporation with varied deposition temperatures, annealing temperatures, and annealing times. The effects of temperature on the optical properties, chemical composition, structure, a...Ta2O5 films are prepared by e-beam evaporation with varied deposition temperatures, annealing temperatures, and annealing times. The effects of temperature on the optical properties, chemical composition, structure, and laser- induced damage threshold （LIDT） are systematically investigated. The results show that the increase of deposition temperature decreases the film transmittance slightly, yet annealing below 923 K is beneficial for the transmittance. The XRD analysis reveals that the film is in the amorphous phase when annealed below 873 K and in thehexagonal phase when annealed at 1073 K. While an interesting near-crystalline phase is found when annealed at 923 K. The LIDT increases with the deposition temperature increasing, whereas it increases firstly and then decreases as the annealing temperature increases. In addition, the increase of the annealing time from 4 h to 12 h is favourable to improving the LIDT, which is mainly due to the improvement of the O/Ta ratio. The highest LIDT film is obtained when annealed at 923 K, owing to the lowest density of defect.展开更多
基金Project supported by the Natural Science Foundation of Jiangsu Province,China(Grant Nos.BK20140212)the Fundamental Research Funds for the Central Universities China(Grant Nos.2012QNA08)
文摘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^-1frequency 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.
基金Supported by the Fundamental Research Funds for the Central Universities under Grant No 2012QNA03
文摘A novel method for preparing Ta-doped Ti02 via using Ta2 05 as the doping source is proposed. The preparation process combines the hydrothernlal fluorination of Ta2O5 and the subsequent formation of Ta-doped TiO2 sol. The results show that the doped sample annealed at 393 K generates an unstable intermediate NH4 TiOF3, which converts into anatase TiO2 with the increase of temperature. After annealing at ≥673K, the Ta-doped TiO2 nanocrystals with the grain size 〈20nm are obtained. Both the XRD and TG-DSC results confirm that Ta doping prevents the anatase-rutile crystal transition of TiO2. The band gap values of the doped samples, as obtained by UV-vis diffuse reflectance spectra, are smaller than that of pure anatase TiO2. The first-principle pseudopotential method calculations indicate that Ta5＋ lies in the TiO2 lattice at the interstitial position.
基金Supported by the National Natural Science Foundation of China(Nos 61107080,50921002)the Natural Science Foundation of Jiangsu Province of China(No BK2011223)+3 种基金the Specialized Research Fund for the Doctoral Program of Higher Education of China(New Teachers)(No 20110095120018)the China Postdoctoral Science Foundation(No 20110491472)the National Undergraduate Innovation Experiment Programs(No 2012106)the Fundamental Research Funds for the Central Universities(No 2012QNA03).
文摘Ta_(2)O_(5) films are deposited on fused silica substrates by electron beam evaporation method.The optical property,x-ray photoelectron spectroscopy,band gap and nanosecond laser-induced damage threshold(LIDT)of the films before and after annealing are studied.It is found that the existence of an oxygen vacancy results in the decrease of the transmittance,refractive index,both macroscopic band gap and microscopic band gap,and the LIDT of Ta_(2)O_(5) films.If the oxygen vacancy forms,the macroscopic band gap decreases 2%.However,when the oxygen vacancy forms the microscopic band gap decreases 73%for crystalline Ta_(2)O_(5) and 77%for amorphous Ta_(2)O_(5).The serious decrease of microscopic band gap may significantly increase the absorbance of the micro-area in Ta_(2)O_(5) films when irradiated by laser,thus the damage probability increases.It is consistent with our experimental results that the LIDT of the as-deposited Ta_(2)O_(5) films is 7.3 J/cm^(2),which increases 26%to 9.2 J/cm^(2) when the oxygen vacancy is eliminated after annealing.
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 61107080 and 50921002)the Natural Science Foundation of Jiangsu Province,China (Grant No. BK2011223)+2 种基金the Specialized Research Fund for the Doctoral Program of Higher Education of China (New Teachers) (Grant No.20110095120018)the China Postdoctoral Science Foundation (Grant No. 20110491472)the Fundamental Research Funds for the Central Universities,China (Grant No. 2012QNA03)
文摘Ta2O5 films are prepared by e-beam evaporation with varied deposition temperatures, annealing temperatures, and annealing times. The effects of temperature on the optical properties, chemical composition, structure, and laser- induced damage threshold （LIDT） are systematically investigated. The results show that the increase of deposition temperature decreases the film transmittance slightly, yet annealing below 923 K is beneficial for the transmittance. The XRD analysis reveals that the film is in the amorphous phase when annealed below 873 K and in thehexagonal phase when annealed at 1073 K. While an interesting near-crystalline phase is found when annealed at 923 K. The LIDT increases with the deposition temperature increasing, whereas it increases firstly and then decreases as the annealing temperature increases. In addition, the increase of the annealing time from 4 h to 12 h is favourable to improving the LIDT, which is mainly due to the improvement of the O/Ta ratio. The highest LIDT film is obtained when annealed at 923 K, owing to the lowest density of defect.
