The mechanical properties and the point defect energy of magnesium hydroxide（Mg（OH）2） were studied using the molecular dynamics. Moreover, the microelectronic structure of Mg（OH）2 with point defects in the bulk ...The mechanical properties and the point defect energy of magnesium hydroxide（Mg（OH）2） were studied using the molecular dynamics. Moreover, the microelectronic structure of Mg（OH）2 with point defects in the bulk and on its surface were investigated using the first principles. The simulation results indicate that Mg（OH）2 was easily modified by other cations because of its strong, favorable interstitial and substitution defects via point defect energy calculation. Mg（OH）2 can provide high-efficiency flame retardancy because of the strong OH（OH Schottky defect） or H bond（H Frenkel defect and Schottky defect）. The potential model of Mg（OH）2 was established, and molecular dynamics simulation was used to investigate the relations between the crystal structure and the mechanical properties. Mg（OH）2 with special morphology such as nano-sheets was a prior consideration to maintain the composite mechanical properties. The detailed electronic structures of Mg（OH）2 with defects were determined. This work may provide theoretical guidance for choosing dopant element and reveal the element doping mechanism of Mg（OH）2.展开更多
Annealing study of the Al/GaSb system was performed by using a slow positron beam and the measurement of X-ray diffraction. The S parameter against positron energy data were fitted by a three layer model （Al/interfac...Annealing study of the Al/GaSb system was performed by using a slow positron beam and the measurement of X-ray diffraction. The S parameter against positron energy data were fitted by a three layer model （Al/interface/GaSb）. It was found there was a ～5 nm interfacial at the region between the Al layer and bulk in the sample of as-deposited. After the 400 ℃ annealing, this interfacial region extends to over 40 nm and S parameter dramatically drops. This is possibly due to a new phase formation induced by the atoms＇inter-diffusion at the interface. The annealing out of the open volume defects in the Al layer was revealed by the decrease of the S parameter and the increase of the effective diffusion length of the Al layer. Annealing behaviors of Sb and Lb of the GaSb bulk showed the annealing out of positron traps at 250 ℃. However,further annealing at 400 ℃ induces formation of positron traps, which are possibly another kind of VGarelated defect and the positron shallow trap GaSb anti-site. The results of the X-ray diffraction experiment verified the conclusion of obtained by using positron technology.展开更多
The dielectric properties of ceramics with composition of (Sr 1-x Bi x )TiO 3+x/2 (where x =0.05～0.70 ) were measured at frequency of 1 MHz. The experimental results indicate that the dielectric properties of (Sr 1-x...The dielectric properties of ceramics with composition of (Sr 1-x Bi x )TiO 3+x/2 (where x =0.05～0.70 ) were measured at frequency of 1 MHz. The experimental results indicate that the dielectric properties of (Sr 1-x Bi x )TiO 3+x/2 system are greatly varied with an increase of the stoichiometric amounts of Bi 2O 3. The relative permittivity of the solid solutions is high, and the dissipation factor is low. The positron annihilation technique(PAT) was adopted to study the defect structure. An explanation of the dielectric properties of Bi-doped SrTiO 3 ceramics has been suggested in terms of electron-compensation and vacancy or defect-compensation mechanisms and space-charge polarization mechanism.展开更多
Electron relaxation time and density of states near the Fermi level were calculated for ＂dirty＂ carbon nanotubes taking into account multiple elastic electrons scattering on impurities and structural inhomogeneities...Electron relaxation time and density of states near the Fermi level were calculated for ＂dirty＂ carbon nanotubes taking into account multiple elastic electrons scattering on impurities and structural inhomogeneities of a short-range order type. A possible explanation of low-temperature behavior of density of states and electrical conductivity depending on defect structure, impurities and chirality is presented.展开更多
基金Projects(5117413820971088)supported by the National Natural Science Foundation of China+1 种基金Project(JCYJ20130329102720840)supported by Shenzhen Government’s Plan of Science and TechnologyChina
文摘The mechanical properties and the point defect energy of magnesium hydroxide（Mg（OH）2） were studied using the molecular dynamics. Moreover, the microelectronic structure of Mg（OH）2 with point defects in the bulk and on its surface were investigated using the first principles. The simulation results indicate that Mg（OH）2 was easily modified by other cations because of its strong, favorable interstitial and substitution defects via point defect energy calculation. Mg（OH）2 can provide high-efficiency flame retardancy because of the strong OH（OH Schottky defect） or H bond（H Frenkel defect and Schottky defect）. The potential model of Mg（OH）2 was established, and molecular dynamics simulation was used to investigate the relations between the crystal structure and the mechanical properties. Mg（OH）2 with special morphology such as nano-sheets was a prior consideration to maintain the composite mechanical properties. The detailed electronic structures of Mg（OH）2 with defects were determined. This work may provide theoretical guidance for choosing dopant element and reveal the element doping mechanism of Mg（OH）2.
基金This work was supported by the CERG, RGC, HKSAR （projects 7134/99P and 7107/02P）the National Science Foundation of China （No.10425072）.
文摘Annealing study of the Al/GaSb system was performed by using a slow positron beam and the measurement of X-ray diffraction. The S parameter against positron energy data were fitted by a three layer model （Al/interface/GaSb）. It was found there was a ～5 nm interfacial at the region between the Al layer and bulk in the sample of as-deposited. After the 400 ℃ annealing, this interfacial region extends to over 40 nm and S parameter dramatically drops. This is possibly due to a new phase formation induced by the atoms＇inter-diffusion at the interface. The annealing out of the open volume defects in the Al layer was revealed by the decrease of the S parameter and the increase of the effective diffusion length of the Al layer. Annealing behaviors of Sb and Lb of the GaSb bulk showed the annealing out of positron traps at 250 ℃. However,further annealing at 400 ℃ induces formation of positron traps, which are possibly another kind of VGarelated defect and the positron shallow trap GaSb anti-site. The results of the X-ray diffraction experiment verified the conclusion of obtained by using positron technology.
文摘The dielectric properties of ceramics with composition of (Sr 1-x Bi x )TiO 3+x/2 (where x =0.05～0.70 ) were measured at frequency of 1 MHz. The experimental results indicate that the dielectric properties of (Sr 1-x Bi x )TiO 3+x/2 system are greatly varied with an increase of the stoichiometric amounts of Bi 2O 3. The relative permittivity of the solid solutions is high, and the dissipation factor is low. The positron annihilation technique(PAT) was adopted to study the defect structure. An explanation of the dielectric properties of Bi-doped SrTiO 3 ceramics has been suggested in terms of electron-compensation and vacancy or defect-compensation mechanisms and space-charge polarization mechanism.
文摘Electron relaxation time and density of states near the Fermi level were calculated for ＂dirty＂ carbon nanotubes taking into account multiple elastic electrons scattering on impurities and structural inhomogeneities of a short-range order type. A possible explanation of low-temperature behavior of density of states and electrical conductivity depending on defect structure, impurities and chirality is presented.
