A method to compute the numerical derivative of eigenvalues of parameterized crystal field Hamiltonian matrix is given, based on the numerical derivatives the general iteration methods such as Levenberg-Marquardt, New...A method to compute the numerical derivative of eigenvalues of parameterized crystal field Hamiltonian matrix is given, based on the numerical derivatives the general iteration methods such as Levenberg-Marquardt, Newton method, and so on, can be used to solve crystal field parameters by fitting to experimental energy levels. With the numerical eigenvalue derivative, a detailed iteration algorithm to compute crystal field parameters by fitting experimental energy levels has also been described. This method is used to compute the crystal parameters of Yb^3＋ in Sc2O3 crystal, which is prepared by a co-precipitation method and whose structure was refined by Rietveld method. By fitting on the parameters of a simple overlap model of crystal field, the results show that the new method can fit the crystal field energy splitting with fast convergence and good stability.展开更多
Agglomeration-free nanosized ZrO2-HfO2-Y2O3-Sc2O3 composite powders were successfully synthesized by Sol-Gel technique in heated aqueous solution of alcohol, using analytically pure ZrOCl2 · 8H2O, HfOCl2·8H2...Agglomeration-free nanosized ZrO2-HfO2-Y2O3-Sc2O3 composite powders were successfully synthesized by Sol-Gel technique in heated aqueous solution of alcohol, using analytically pure ZrOCl2 · 8H2O, HfOCl2·8H2O, Y（NO3）3·6H2O, and Sc2O3 as raw materials. The effect of synthesis condition on the size and dispersity of the composite powders was investigated by means of XRD, TEM, and TG-DSC techniques. The results showed that well-dispersed predecessor of ZrO2-HfO2-Y2O3-Sc2O3 composite nanopowders could be obtained. The optional condition ： PEG6000 as dispersant was 1%, alcohol/H2O ratio was 5/1, metallic ion concentration in whole solution was 0.5 mol·L^-1 and the pH value of the solution was 12. After calcined at 620 ℃, the powder obtained was in uniform cubic structure, and its average particle size was about 13 nm, which was good for producing nanocrystalline solid electrolyte.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.50772112 and 50872135)the Natural Science Foundation of Anhui Province of China(Grant No.08040106820)the Knowledge Innovation Program of the Chinese Academy of Sciences(Grant No.YYYJ-1002)
文摘A method to compute the numerical derivative of eigenvalues of parameterized crystal field Hamiltonian matrix is given, based on the numerical derivatives the general iteration methods such as Levenberg-Marquardt, Newton method, and so on, can be used to solve crystal field parameters by fitting to experimental energy levels. With the numerical eigenvalue derivative, a detailed iteration algorithm to compute crystal field parameters by fitting experimental energy levels has also been described. This method is used to compute the crystal parameters of Yb^3＋ in Sc2O3 crystal, which is prepared by a co-precipitation method and whose structure was refined by Rietveld method. By fitting on the parameters of a simple overlap model of crystal field, the results show that the new method can fit the crystal field energy splitting with fast convergence and good stability.
基金Project supported by the National Natural Science Foundation of China (20101006)Nano Technology Special Foundationof Shanghai Science and Technology Committee (0452nm073) and Shanghai Education Committee
文摘Agglomeration-free nanosized ZrO2-HfO2-Y2O3-Sc2O3 composite powders were successfully synthesized by Sol-Gel technique in heated aqueous solution of alcohol, using analytically pure ZrOCl2 · 8H2O, HfOCl2·8H2O, Y（NO3）3·6H2O, and Sc2O3 as raw materials. The effect of synthesis condition on the size and dispersity of the composite powders was investigated by means of XRD, TEM, and TG-DSC techniques. The results showed that well-dispersed predecessor of ZrO2-HfO2-Y2O3-Sc2O3 composite nanopowders could be obtained. The optional condition ： PEG6000 as dispersant was 1%, alcohol/H2O ratio was 5/1, metallic ion concentration in whole solution was 0.5 mol·L^-1 and the pH value of the solution was 12. After calcined at 620 ℃, the powder obtained was in uniform cubic structure, and its average particle size was about 13 nm, which was good for producing nanocrystalline solid electrolyte.
