The dielectric constant(DC)is one of the key properties for detection of threat materials such as Improvised Explosive Devices(IEDs).In the present paper,the density functional theory(DFT)as well as ab-initio approach...The dielectric constant(DC)is one of the key properties for detection of threat materials such as Improvised Explosive Devices(IEDs).In the present paper,the density functional theory(DFT)as well as ab-initio approaches are used to explore effective methods to predict dielectric constants of a series of 12 energetic materials(EMs)for which experimental data needed to experimentally determine the dielectric constant(refractive indices)are available.These include military grades energetic materials,nitro and peroxide compounds,and the widely used nitroglycerin.Ab-initio and DFT calculations are conducted.In order to calculate dielectric constant values of materials,potential DFT functional combined with basis sets are considered for testing.Accuracy of the calculations are compared to experimental data listed in the scientific literature,and time required for calculations are both evaluated and discussed.The best functional/basis set combinations among those tested are CAM-B3LYP and AUG-ccpVDZm,which provide great results,with accuracy deviations below 5%when calculated results are compared to experimental data.展开更多
The influence of soaking time on the nonlinear electrical behavior and dielectric properties of TiO2-based varistor ceramics was investigated. Based on single sintering process, six disk samples of （Sr, Bi, Si, Ta）-...The influence of soaking time on the nonlinear electrical behavior and dielectric properties of TiO2-based varistor ceramics was investigated. Based on single sintering process, six disk samples of （Sr, Bi, Si, Ta）-doped TiO2-based varistor ceramics were fabricated by sintering at 1 250 ℃ for 0.5-5.0 h. The samples were characterized by X-ray diffraction, voltage-current characteristics, energy spectra, metallographs, breakdown voltages, and apparent dielectric constant. It is found that the breakdown electrical field intensity at a current density of 10 mA/cma decreases from 5.5 to 4.1 V/mm first and then increases to 7.0 V/mm, the nonlinear coefficient increases from 2.39 to 2.62 first and then decreases to 2.42, and the apparent dielectric constant increases from 98 200 to 1l5 049 first and then decreases to 73 865 with the soaking time increasing from 0.5 to 5.0 h. These indicate that the optimal soaking time is 2.0-3.0 h considering both nonlinear electrical behavior and dielectric properties.展开更多
文摘The dielectric constant(DC)is one of the key properties for detection of threat materials such as Improvised Explosive Devices(IEDs).In the present paper,the density functional theory(DFT)as well as ab-initio approaches are used to explore effective methods to predict dielectric constants of a series of 12 energetic materials(EMs)for which experimental data needed to experimentally determine the dielectric constant(refractive indices)are available.These include military grades energetic materials,nitro and peroxide compounds,and the widely used nitroglycerin.Ab-initio and DFT calculations are conducted.In order to calculate dielectric constant values of materials,potential DFT functional combined with basis sets are considered for testing.Accuracy of the calculations are compared to experimental data listed in the scientific literature,and time required for calculations are both evaluated and discussed.The best functional/basis set combinations among those tested are CAM-B3LYP and AUG-ccpVDZm,which provide great results,with accuracy deviations below 5%when calculated results are compared to experimental data.
基金Project(50872001) supported by the National Natural Science Foundation of ChinaProjects(KJ2007B132, KJ2009A006Z) supported by the Scientific Research Foundation of Education Department of Anhui Province, ChinaProject(XJ200907) supported by the Foundation of Construction of Quality Project of Anhui University, China
文摘The influence of soaking time on the nonlinear electrical behavior and dielectric properties of TiO2-based varistor ceramics was investigated. Based on single sintering process, six disk samples of （Sr, Bi, Si, Ta）-doped TiO2-based varistor ceramics were fabricated by sintering at 1 250 ℃ for 0.5-5.0 h. The samples were characterized by X-ray diffraction, voltage-current characteristics, energy spectra, metallographs, breakdown voltages, and apparent dielectric constant. It is found that the breakdown electrical field intensity at a current density of 10 mA/cma decreases from 5.5 to 4.1 V/mm first and then increases to 7.0 V/mm, the nonlinear coefficient increases from 2.39 to 2.62 first and then decreases to 2.42, and the apparent dielectric constant increases from 98 200 to 1l5 049 first and then decreases to 73 865 with the soaking time increasing from 0.5 to 5.0 h. These indicate that the optimal soaking time is 2.0-3.0 h considering both nonlinear electrical behavior and dielectric properties.
