As an improvement on the conventional two-layer electrode (active material layerlcurrent collector), a novel sandwich-like three-layer electrode (conductive layerlactive material layertcurrent collector) for catho...As an improvement on the conventional two-layer electrode (active material layerlcurrent collector), a novel sandwich-like three-layer electrode (conductive layerlactive material layertcurrent collector) for cathode material LiFePO4/C was introduced in order to improve its electrochemical performance. LiFePO4/C in the three-layer electrode exhibited superior rate capability in comparison with that in the two-layer electrode in accordance with charge-discharge examination. Cyclic voltammetry and electrochemical impedance spectroscopy indicated that Fe3+/Fe2+ redox couple for LiFePO4 in the three-layer electrode displayed faster kinetics, better reversibility and much lower charge transfer resistance than that in the two-layer electrode in electrochemical process. For three-layer electrode, the holes in the surface of active material layer were filled by smaller acetylene black grains, which formed electrical connections and provided more pathways to electron transport to/from LiFePO4/C particles exposed to the bulk electrolyte.展开更多
We present the electronic structure and electron energy loss spectroscopy (EELS) for uranium, niobium and U3Nb in which uranium is substituted by niobium. Comparing the electronic structures and optical properties for...We present the electronic structure and electron energy loss spectroscopy (EELS) for uranium, niobium and U3Nb in which uranium is substituted by niobium. Comparing the electronic structures and optical properties for uranium, niobium and U3Nb, we found that when niobium atom replaces uranium atom in the center lattice, density of state (DOS) of U3Nb shifts downward to low energy. Niobium affects DOS for f and d electrons more than that for p and s electrons. U3Nb is similar to uranium for the electronic energy loss spectra.展开更多
In order to discuss the effect of tectonic stress on the structural evolution of coal, given the importance attached to High-resolution Transmission Electron Microscopy (HTEM), we investigated several aspects of mater...In order to discuss the effect of tectonic stress on the structural evolution of coal, given the importance attached to High-resolution Transmission Electron Microscopy (HTEM), we investigated several aspects of material structures of high-rank Carboniferous period coal, located in the northern foreland basin of the Dabie orogenic belt in eastern China. High powered crystal lattice images of Bright Fields (BF) and Selected Area Diffraction patterns (SAD) of different types of metamorphism in coal were obtained. The results show that the Basic Structural Units (BSU) become increasingly more compact as a function of rising tem-perature and pressure. Under pressure, the local orientation of molecules is strengthened, the arrangement of BSU speeds up and the degree of order is clearly enhanced.展开更多
Pre-heat treatment is a vital step before cold ring rolling and it has significant effect on the microstructure and mechanical properties of rolled rings.The 100Cr6 steel rings were subjected to pre-heat treatment and...Pre-heat treatment is a vital step before cold ring rolling and it has significant effect on the microstructure and mechanical properties of rolled rings.The 100Cr6 steel rings were subjected to pre-heat treatment and subsequent cold rolling process.Scanning electron microscopy and tensile tests were applied to investigate microstructure characteristic and mechanical property variations of 100Cr6 steel rings undergoing different pre-heat treatings.The results indicate that the average diameter of carbide particles,the tensile strength and hardness increase,while the elongation decreases with the decrease of cooling rate.The cooling rate has minor effect on the yield strength of sample.After cold ring rolling,the ferrite matrix shows a clear direction along the rolling direction.The distribution of cementite is more homogeneous and the cementite particles are finer.Meanwhile,the hardness of the rolled ring is higher than that before rolling.展开更多
The EPR 9 factors for cubic, tetragonal and orthorhombic Fe^+ centers in alkali halides MX (M= Li, Na; X = F, CI) are calculated from second-order perturbation formulas of g factors based on cluster approach for 3...The EPR 9 factors for cubic, tetragonal and orthorhombic Fe^+ centers in alkali halides MX (M= Li, Na; X = F, CI) are calculated from second-order perturbation formulas of g factors based on cluster approach for 3d^7 ions in three symmetries. From calculations, the g factors of these Fe^+ centers in MX crystals are reasonably explained and the defect structural data for the tetragonal and orthorhombic Fe^+ centers are estimated. The results are discussed.展开更多
Gold-doped palladium clusters, Au2Pdn (n=1~4), are investigated using the density functional method B3LYP with relativistic effective core potentials (RECP) and LANL2DZ basis set. The possible geometrical configu...Gold-doped palladium clusters, Au2Pdn (n=1~4), are investigated using the density functional method B3LYP with relativistic effective core potentials (RECP) and LANL2DZ basis set. The possible geometrical configurations with their electronic states are determined, and the stability trend is investigated. Several low-lying isomers are determined, and many of them are in electronic configurations with a high-spin multiplicity. Our results indicate that the palladium-gold interaction is strong enough to modify the known pattern of bare palladium clusters, and the lower stability as the structures grow in size. The present calculations are useful to understanding the enhanced catalytic activity and selectivity gained by using gold-doped palladium catalyst.展开更多
We suggest that a family of Ni-based compounds, which contain [Ni_2M_2O]~2à(M = chalcogen) layers with an antiperovskite structure constructed by mixed-anion Ni complexes, Ni M_4O_2, can be potential high tempera...We suggest that a family of Ni-based compounds, which contain [Ni_2M_2O]~2à(M = chalcogen) layers with an antiperovskite structure constructed by mixed-anion Ni complexes, Ni M_4O_2, can be potential high temperature superconductors(high-Tc) upon doping or applying pressure. The layer structures have been formed in many other transitional metal compounds such as La_2B_2Se_2O_3(B = Mn, Fe, Co). For the Ni-based compounds, we predict that the parental compounds host collinear antiferromagnetic states similar to those in iron-based high temperature superconductors. The electronic physics near Fermi energy is controlled by two egd-orbitals with completely independent in-plane kinematics. We predict that the superconductivity in this family is characterized by strong competition between extended s-wave and d-wave pairing symmetries.展开更多
The relationship between structure and electronic properties of phosphorus-doped hydrogenated amorphous silicon(a-Si:H) thin films was investigated.Samples with different features were prepared by plasma enhanced chem...The relationship between structure and electronic properties of phosphorus-doped hydrogenated amorphous silicon(a-Si:H) thin films was investigated.Samples with different features were prepared by plasma enhanced chemical vapor deposition(PECVD) at various substrate temperatures.Raman spectroscopy and Fourier transform infrared(FTIR) spectroscopy were used to evaluate the structural evolution,meanwhile,electronic-spin resonance(ESR) and optical measurement were applied to explore the electronic properties of P-doped a-Si:H thin films.The results revealed that the changes in materials structure affect directly the electronic properties and the doping efficiency of dopant.展开更多
We elucidate here the process-structure-property relationships in three-dimensional(3 D) implantable titanium alloy biomaterials processed by electron beam melting(EBM) that is based on the principle of additive m...We elucidate here the process-structure-property relationships in three-dimensional(3 D) implantable titanium alloy biomaterials processed by electron beam melting(EBM) that is based on the principle of additive manufacturing. The conventional methods for processing of biomedical devices including freeze casting and sintering are limited because of the difficulties in adaptation at the host site and difference in the micro/macrostructure, mechanical, and physical properties with the host tissue. In this regard, EBM has a unique advantage of processing patient-specific complex designs, which can be either obtained from the computed tomography(CT) scan of the defect site or through a computeraided design(CAD) program. This review introduces and summarizes the evolution and underlying reasons that have motivated 3 D printing of scaffolds for tissue regeneration.The overview comprises of two parts for obtaining ultimate functionalities. The first part focuses on obtaining the ultimate functionalities in terms of mechanical properties of 3 D titanium alloy scaffolds fabricated by EBM with different characteristics based on design, unit cell, processing parameters, scan speed, porosity, and heat treatment. The second part focuses on the advancement of enhancing biological responses of these 3 D scaffolds and the influence of surface modification on cell-material interactions. The overview concludes with a discussion on the clinical trials of these 3 D porous scaffolds illustrating their potential in meeting the current needs of the biomedical industry.展开更多
SMAC method is adopted to solve Navier-Stokes equations, by using fifth-order WENO scheme and TVD R-K scheme, LevelSet methods are used to capture moving interfaces with improved Ghost techniques. Some examples, e.g. ...SMAC method is adopted to solve Navier-Stokes equations, by using fifth-order WENO scheme and TVD R-K scheme, LevelSet methods are used to capture moving interfaces with improved Ghost techniques. Some examples, e.g. the incompressible inviscid flame interfaces of one and two dimensions and the rising-merging of oil bubbles in water, are computed and the comparison with the result of commercial CFD software Fluent has been done. The rationality of LevelSet methods with Ghost technique in capturing moving interfaces with jump conditions is affirmed. It is shown that Level Set method can capture interfaces sharply without complicated reconstruction and can be easily programmed.展开更多
基金Project(2010ZCO51)supported by Natural Science Foundation of Yunnan ProvinceProject supported by Analysis and Testing Foundation(2009-041)Starting Research Fund(14118245)from Kunming University of Science and Technology
文摘As an improvement on the conventional two-layer electrode (active material layerlcurrent collector), a novel sandwich-like three-layer electrode (conductive layerlactive material layertcurrent collector) for cathode material LiFePO4/C was introduced in order to improve its electrochemical performance. LiFePO4/C in the three-layer electrode exhibited superior rate capability in comparison with that in the two-layer electrode in accordance with charge-discharge examination. Cyclic voltammetry and electrochemical impedance spectroscopy indicated that Fe3+/Fe2+ redox couple for LiFePO4 in the three-layer electrode displayed faster kinetics, better reversibility and much lower charge transfer resistance than that in the two-layer electrode in electrochemical process. For three-layer electrode, the holes in the surface of active material layer were filled by smaller acetylene black grains, which formed electrical connections and provided more pathways to electron transport to/from LiFePO4/C particles exposed to the bulk electrolyte.
基金Supported by the National Key Laboratory Foundation of China (9140C6601010804)Sichuan Provincial Key Laboratory for Applied Nuclear Technology in Geology Foundation (27-7).
文摘We present the electronic structure and electron energy loss spectroscopy (EELS) for uranium, niobium and U3Nb in which uranium is substituted by niobium. Comparing the electronic structures and optical properties for uranium, niobium and U3Nb, we found that when niobium atom replaces uranium atom in the center lattice, density of state (DOS) of U3Nb shifts downward to low energy. Niobium affects DOS for f and d electrons more than that for p and s electrons. U3Nb is similar to uranium for the electronic energy loss spectra.
基金support for this work, provided by the National Natural Science Foundation of China (No40872105)the Scientific Research Foundation of the North China Institute of Science Technology (NoA08002)
文摘In order to discuss the effect of tectonic stress on the structural evolution of coal, given the importance attached to High-resolution Transmission Electron Microscopy (HTEM), we investigated several aspects of material structures of high-rank Carboniferous period coal, located in the northern foreland basin of the Dabie orogenic belt in eastern China. High powered crystal lattice images of Bright Fields (BF) and Selected Area Diffraction patterns (SAD) of different types of metamorphism in coal were obtained. The results show that the Basic Structural Units (BSU) become increasingly more compact as a function of rising tem-perature and pressure. Under pressure, the local orientation of molecules is strengthened, the arrangement of BSU speeds up and the degree of order is clearly enhanced.
基金Project(2011CB706605)supported by the National Basic Research Program of ChinaProject(2011CDA12)supported by the Innovative Research Groups of the Natural Science Foundation of Hubei Province,ChinaProjects(2012-Ia-017,2013-IV-014)supported by the Fundamental Research Funds for the Central Universities,China
文摘Pre-heat treatment is a vital step before cold ring rolling and it has significant effect on the microstructure and mechanical properties of rolled rings.The 100Cr6 steel rings were subjected to pre-heat treatment and subsequent cold rolling process.Scanning electron microscopy and tensile tests were applied to investigate microstructure characteristic and mechanical property variations of 100Cr6 steel rings undergoing different pre-heat treatings.The results indicate that the average diameter of carbide particles,the tensile strength and hardness increase,while the elongation decreases with the decrease of cooling rate.The cooling rate has minor effect on the yield strength of sample.After cold ring rolling,the ferrite matrix shows a clear direction along the rolling direction.The distribution of cementite is more homogeneous and the cementite particles are finer.Meanwhile,the hardness of the rolled ring is higher than that before rolling.
基金The project supported by National Natural Science Foundation of China under Grant No. 10274054
文摘The EPR 9 factors for cubic, tetragonal and orthorhombic Fe^+ centers in alkali halides MX (M= Li, Na; X = F, CI) are calculated from second-order perturbation formulas of g factors based on cluster approach for 3d^7 ions in three symmetries. From calculations, the g factors of these Fe^+ centers in MX crystals are reasonably explained and the defect structural data for the tetragonal and orthorhombic Fe^+ centers are estimated. The results are discussed.
基金The project supported by the Foundation of the Education Department of Sichuan Province of China under Grant No. 2004A117
文摘Gold-doped palladium clusters, Au2Pdn (n=1~4), are investigated using the density functional method B3LYP with relativistic effective core potentials (RECP) and LANL2DZ basis set. The possible geometrical configurations with their electronic states are determined, and the stability trend is investigated. Several low-lying isomers are determined, and many of them are in electronic configurations with a high-spin multiplicity. Our results indicate that the palladium-gold interaction is strong enough to modify the known pattern of bare palladium clusters, and the lower stability as the structures grow in size. The present calculations are useful to understanding the enhanced catalytic activity and selectivity gained by using gold-doped palladium catalyst.
基金supported by the Ministry of Science and Technology of China(2015CB921300 and 2017YFA0303100)the National Natural Science Foundation of China(1190020,11534014,and 11334012)+1 种基金the Strategic Priority Research Program of CAS(XDB07000000)the Key Research Program of the CAS(XDPB08-1)
文摘We suggest that a family of Ni-based compounds, which contain [Ni_2M_2O]~2à(M = chalcogen) layers with an antiperovskite structure constructed by mixed-anion Ni complexes, Ni M_4O_2, can be potential high temperature superconductors(high-Tc) upon doping or applying pressure. The layer structures have been formed in many other transitional metal compounds such as La_2B_2Se_2O_3(B = Mn, Fe, Co). For the Ni-based compounds, we predict that the parental compounds host collinear antiferromagnetic states similar to those in iron-based high temperature superconductors. The electronic physics near Fermi energy is controlled by two egd-orbitals with completely independent in-plane kinematics. We predict that the superconductivity in this family is characterized by strong competition between extended s-wave and d-wave pairing symmetries.
基金supported by the Fundamental Research Funds for the Central Universities
文摘The relationship between structure and electronic properties of phosphorus-doped hydrogenated amorphous silicon(a-Si:H) thin films was investigated.Samples with different features were prepared by plasma enhanced chemical vapor deposition(PECVD) at various substrate temperatures.Raman spectroscopy and Fourier transform infrared(FTIR) spectroscopy were used to evaluate the structural evolution,meanwhile,electronic-spin resonance(ESR) and optical measurement were applied to explore the electronic properties of P-doped a-Si:H thin films.The results revealed that the changes in materials structure affect directly the electronic properties and the doping efficiency of dopant.
基金support from the Department of Metallurgical, Materials and Biomedical Engineering, University of Texas at El Pasosupport of the Key Research Program of Frontier Science, CAS (QYZDJ-SSW-JSC031-02)
文摘We elucidate here the process-structure-property relationships in three-dimensional(3 D) implantable titanium alloy biomaterials processed by electron beam melting(EBM) that is based on the principle of additive manufacturing. The conventional methods for processing of biomedical devices including freeze casting and sintering are limited because of the difficulties in adaptation at the host site and difference in the micro/macrostructure, mechanical, and physical properties with the host tissue. In this regard, EBM has a unique advantage of processing patient-specific complex designs, which can be either obtained from the computed tomography(CT) scan of the defect site or through a computeraided design(CAD) program. This review introduces and summarizes the evolution and underlying reasons that have motivated 3 D printing of scaffolds for tissue regeneration.The overview comprises of two parts for obtaining ultimate functionalities. The first part focuses on obtaining the ultimate functionalities in terms of mechanical properties of 3 D titanium alloy scaffolds fabricated by EBM with different characteristics based on design, unit cell, processing parameters, scan speed, porosity, and heat treatment. The second part focuses on the advancement of enhancing biological responses of these 3 D scaffolds and the influence of surface modification on cell-material interactions. The overview concludes with a discussion on the clinical trials of these 3 D porous scaffolds illustrating their potential in meeting the current needs of the biomedical industry.
基金The authors wish to express their gratitude to CAS&973 Project for sponsoring the research,Proj No:KZCX2-YW-302National Natural Science Foundation of China,Proj No:40501017
文摘SMAC method is adopted to solve Navier-Stokes equations, by using fifth-order WENO scheme and TVD R-K scheme, LevelSet methods are used to capture moving interfaces with improved Ghost techniques. Some examples, e.g. the incompressible inviscid flame interfaces of one and two dimensions and the rising-merging of oil bubbles in water, are computed and the comparison with the result of commercial CFD software Fluent has been done. The rationality of LevelSet methods with Ghost technique in capturing moving interfaces with jump conditions is affirmed. It is shown that Level Set method can capture interfaces sharply without complicated reconstruction and can be easily programmed.