The elastic constants of Al single crystal were calculated by ab initio method for calibration. Three deformation directions were selected in order to obtain the different constants of c 11 , c 12 and c 44 . The cohes...The elastic constants of Al single crystal were calculated by ab initio method for calibration. Three deformation directions were selected in order to obtain the different constants of c 11 , c 12 and c 44 . The cohesion energy curves of the three deformation directions were calculated. The results of the second order partial differential at the equilibrium point of the cohesion energy curve provide the elastic constants of the Al single crystal. The changes of crystal symmetry and lattice can lead to the deviations of the calculated cohesion energy curves and the accurate elastic constants can not be obtained, but when the correction is taken into calculation, the calculated results are very close to the literature data. It is very difficult to obtain the elastic constants of thin films by experiment and the data from the handbook are scattered in a large scale. However, the elastic constants calculated by this method can be served as a standard. Though the errors of TiN elastic constants calculated by this method are a little higher than that for Al, the results are acceptable. [展开更多
On the basis of the-improved self-exchange model of reorganization phenomenon and accurate potential functions from ab initio calculation at HFSCF 6-31G* and DZP levels a new calculation method was,presented for the i...On the basis of the-improved self-exchange model of reorganization phenomenon and accurate potential functions from ab initio calculation at HFSCF 6-31G* and DZP levels a new calculation method was,presented for the inner-sphere reorganization energy, values for diatomic molecular redox couples in gas phase electron transfer process have been calculated. Results agree well with the experimental data, and the effectiveness and importance of this method have been demonstrated for calculation of inner-sphere reorganization energy in gas phase electron transfer process.展开更多
Ab initio calculations are performed on the electronic, structural, elastic and optical properties of the cubic per- ovskite KCdF3. Tile Kohn Sham equations are solved by applying the full potential linearized augment...Ab initio calculations are performed on the electronic, structural, elastic and optical properties of the cubic per- ovskite KCdF3. Tile Kohn Sham equations are solved by applying the full potential linearized augmented plane wave （FP-LAPW） method. The exchange correlation effects are included through the local density approximation （LDA ）, generalized gradient approximation （GGA） and modified Becke-Johnson （mBJ） exchange potential The calculated lattice constant is in good agreement with the experimental result. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young＇s modulus and Poisson＇s ratio are calculated. KCdF3 is ductile and elastically anisotropic. The calculations of the electronic band structure, density of states （DOS） and charge density show that this compound has an indirect energy band gap （M-F） with a mixed ionic and covalent bonding. The contribution of the different bands is analyzed from the total and partial density of states curves. Optical response of the dielectric functions, optical reflectivity, absorption coefficient, real part of optical conductivity, refractive index, extinction coefficient and electron energy loss, are presented for the energy range of O-40eV. The compound KCdF3 can be used for high-frequency optical and optoelectronic devices.展开更多
采用Fenton法处理ABS树脂生产废水,以CODCr和浊度去除率作为评价指标,考察了pH值、H_2O_2投加量、Fe2+与H_2O_2物质的量比、反应时间等因素对处理效果的影响,并分析了Fenton氧化ABS废水的作用机理。结果表明:在室温下,pH值为3,H_2O_2投...采用Fenton法处理ABS树脂生产废水,以CODCr和浊度去除率作为评价指标,考察了pH值、H_2O_2投加量、Fe2+与H_2O_2物质的量比、反应时间等因素对处理效果的影响,并分析了Fenton氧化ABS废水的作用机理。结果表明:在室温下,pH值为3,H_2O_2投加量为24 m L/L,Fe2+与H_2O_2物质的量比为1∶8,反应时间为60 min的条件下,废水CODCr的去除率达到63.4%,浊度去除率达到99.5%。展开更多
文摘The elastic constants of Al single crystal were calculated by ab initio method for calibration. Three deformation directions were selected in order to obtain the different constants of c 11 , c 12 and c 44 . The cohesion energy curves of the three deformation directions were calculated. The results of the second order partial differential at the equilibrium point of the cohesion energy curve provide the elastic constants of the Al single crystal. The changes of crystal symmetry and lattice can lead to the deviations of the calculated cohesion energy curves and the accurate elastic constants can not be obtained, but when the correction is taken into calculation, the calculated results are very close to the literature data. It is very difficult to obtain the elastic constants of thin films by experiment and the data from the handbook are scattered in a large scale. However, the elastic constants calculated by this method can be served as a standard. Though the errors of TiN elastic constants calculated by this method are a little higher than that for Al, the results are acceptable. [
文摘On the basis of the-improved self-exchange model of reorganization phenomenon and accurate potential functions from ab initio calculation at HFSCF 6-31G* and DZP levels a new calculation method was,presented for the inner-sphere reorganization energy, values for diatomic molecular redox couples in gas phase electron transfer process have been calculated. Results agree well with the experimental data, and the effectiveness and importance of this method have been demonstrated for calculation of inner-sphere reorganization energy in gas phase electron transfer process.
基金Supported by UGC,New Delhi through UGC-BSR(JRF)fellowships
文摘Ab initio calculations are performed on the electronic, structural, elastic and optical properties of the cubic per- ovskite KCdF3. Tile Kohn Sham equations are solved by applying the full potential linearized augmented plane wave （FP-LAPW） method. The exchange correlation effects are included through the local density approximation （LDA ）, generalized gradient approximation （GGA） and modified Becke-Johnson （mBJ） exchange potential The calculated lattice constant is in good agreement with the experimental result. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young＇s modulus and Poisson＇s ratio are calculated. KCdF3 is ductile and elastically anisotropic. The calculations of the electronic band structure, density of states （DOS） and charge density show that this compound has an indirect energy band gap （M-F） with a mixed ionic and covalent bonding. The contribution of the different bands is analyzed from the total and partial density of states curves. Optical response of the dielectric functions, optical reflectivity, absorption coefficient, real part of optical conductivity, refractive index, extinction coefficient and electron energy loss, are presented for the energy range of O-40eV. The compound KCdF3 can be used for high-frequency optical and optoelectronic devices.
文摘采用Fenton法处理ABS树脂生产废水,以CODCr和浊度去除率作为评价指标,考察了pH值、H_2O_2投加量、Fe2+与H_2O_2物质的量比、反应时间等因素对处理效果的影响,并分析了Fenton氧化ABS废水的作用机理。结果表明:在室温下,pH值为3,H_2O_2投加量为24 m L/L,Fe2+与H_2O_2物质的量比为1∶8,反应时间为60 min的条件下,废水CODCr的去除率达到63.4%,浊度去除率达到99.5%。
