The influence of oxygen defects upon the electronic properties of Nb-doped TiO2 has been studied by using the general gradient approximation （GGA）＋U method. Four independent models （i.e., an undoped anatase cell, ...The influence of oxygen defects upon the electronic properties of Nb-doped TiO2 has been studied by using the general gradient approximation （GGA）＋U method. Four independent models （i.e., an undoped anatase cell, an anatase cell with a Nb dopant at Ti site （NbTi）, an anatase cell with a Nb-dopant and an oxygen vacancy （NbTi＋Vo）, and an anatase cell with a Nb-dopant and an interstitial oxygen （NbTi＋Oi）） were considered. The density of states, effective mass, Bader charge, charge density, and electron localization function were calcul^ited. The results show that in the NbTi＋Vo cell both eg and t2g levels of Ti 3d orbits make contributions to the electronic conductivity, and the oxygen vacancies （Vo） collaborate with Nb-dopants to favor the high electrical conductivity by inducing the Nb-dopants to release more excess charges. In NbTi＋Oi, an unoccupied impurity level appears in the band gap, which served as an acceptor level and suppressed the electronic conductivity. The results qualitatively coincide with experimental results and possibly provide insights into the preparation of TCOs with desirable conductivity.展开更多
A measurement of the ^235U prompt fission neutron spectrum (PFNS) by the recoil proton method was performed at the Institute of Nuclear Physics and Chemistry, China. Details of the method, which include the calculatio...A measurement of the ^235U prompt fission neutron spectrum (PFNS) by the recoil proton method was performed at the Institute of Nuclear Physics and Chemistry, China. Details of the method, which include the calculation and validation of the response matrix, are presented. The PFNS for ^235U in the energy range 1–12 MeV, induced by thermal neutrons, was obtained. The measured spectrum in the low-energy region was in good agreement with previous work and the ENDF/B-VII library, except for minor differences. In the high-energy region, however, the relative height of the measured spectrum was greater, and an analysis of the experiment indicated uncertainties of 13% at 10 MeV and 24% at 12 MeV. Experimental results showed that the recoil proton method could be used to measure prompt fission neutron spectra. Some directions for future work are included.展开更多
Quantitative descriptions of geochemical patterns and providing geochemical anomaly map are important in applied geochemistry. Several statistical methodologies are presented in order to identify and separate geochemi...Quantitative descriptions of geochemical patterns and providing geochemical anomaly map are important in applied geochemistry. Several statistical methodologies are presented in order to identify and separate geochemical anomalies. The U-statistic method is one of the most important structural methods and is a kind of weighted mean that surrounding points of samples are considered in U value determination. However, it is able to separate the different anomalies based on only one variable. The main aim of the presented study is development of this method in a multivariate mode. For this purpose, U-statistic method should be combined with a multivariate method which devotes a new value to each sample based on several variables. Therefore, at the first step, the optimum p is calculated in p-norm distance and then U-statistic method is applied on p-norm distance values of the samples because p-norm distance is calculated based on several variables. This method is a combination of efficient U-statistic method and p-norm distance and is used for the first time in this research. Results show that p-norm distance of p=2(Euclidean distance) in the case of a fact that Au and As can be considered optimized p-norm distance with the lowest error. The samples indicated by the combination of these methods as anomalous are more regular, less dispersed and more accurate than using just the U-statistic or other nonstructural methods such as Mahalanobis distance. Also it was observed that the combination results are closely associated with the defined Au ore indication within the studied area. Finally, univariate and bivariate geochemical anomaly maps are provided for Au and As, which have been respectively prepared using U-statistic and its combination with Euclidean distance method.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51002135 and 51172200)the Fundamental Research Funds for the Central Universities of Ministry of Education of China(Grant No.2013QNA4011)
文摘The influence of oxygen defects upon the electronic properties of Nb-doped TiO2 has been studied by using the general gradient approximation （GGA）＋U method. Four independent models （i.e., an undoped anatase cell, an anatase cell with a Nb dopant at Ti site （NbTi）, an anatase cell with a Nb-dopant and an oxygen vacancy （NbTi＋Vo）, and an anatase cell with a Nb-dopant and an interstitial oxygen （NbTi＋Oi）） were considered. The density of states, effective mass, Bader charge, charge density, and electron localization function were calcul^ited. The results show that in the NbTi＋Vo cell both eg and t2g levels of Ti 3d orbits make contributions to the electronic conductivity, and the oxygen vacancies （Vo） collaborate with Nb-dopants to favor the high electrical conductivity by inducing the Nb-dopants to release more excess charges. In NbTi＋Oi, an unoccupied impurity level appears in the band gap, which served as an acceptor level and suppressed the electronic conductivity. The results qualitatively coincide with experimental results and possibly provide insights into the preparation of TCOs with desirable conductivity.
基金supported by the National Natural Science Foundation of China(No.11775196)the Chinese Special Project for ITER(No.2015GB108006)
文摘A measurement of the ^235U prompt fission neutron spectrum (PFNS) by the recoil proton method was performed at the Institute of Nuclear Physics and Chemistry, China. Details of the method, which include the calculation and validation of the response matrix, are presented. The PFNS for ^235U in the energy range 1–12 MeV, induced by thermal neutrons, was obtained. The measured spectrum in the low-energy region was in good agreement with previous work and the ENDF/B-VII library, except for minor differences. In the high-energy region, however, the relative height of the measured spectrum was greater, and an analysis of the experiment indicated uncertainties of 13% at 10 MeV and 24% at 12 MeV. Experimental results showed that the recoil proton method could be used to measure prompt fission neutron spectra. Some directions for future work are included.
文摘Quantitative descriptions of geochemical patterns and providing geochemical anomaly map are important in applied geochemistry. Several statistical methodologies are presented in order to identify and separate geochemical anomalies. The U-statistic method is one of the most important structural methods and is a kind of weighted mean that surrounding points of samples are considered in U value determination. However, it is able to separate the different anomalies based on only one variable. The main aim of the presented study is development of this method in a multivariate mode. For this purpose, U-statistic method should be combined with a multivariate method which devotes a new value to each sample based on several variables. Therefore, at the first step, the optimum p is calculated in p-norm distance and then U-statistic method is applied on p-norm distance values of the samples because p-norm distance is calculated based on several variables. This method is a combination of efficient U-statistic method and p-norm distance and is used for the first time in this research. Results show that p-norm distance of p=2(Euclidean distance) in the case of a fact that Au and As can be considered optimized p-norm distance with the lowest error. The samples indicated by the combination of these methods as anomalous are more regular, less dispersed and more accurate than using just the U-statistic or other nonstructural methods such as Mahalanobis distance. Also it was observed that the combination results are closely associated with the defined Au ore indication within the studied area. Finally, univariate and bivariate geochemical anomaly maps are provided for Au and As, which have been respectively prepared using U-statistic and its combination with Euclidean distance method.
