In this short review some aspects of applications of free electron theory on the ground of the Fermi statistics will be analyzed. There it is an intention to attempt somebody’s attention to problems in widespread lit...In this short review some aspects of applications of free electron theory on the ground of the Fermi statistics will be analyzed. There it is an intention to attempt somebody’s attention to problems in widespread literature of interpretation of conductivity of metals, superconductor in the normal state and semiconductors with degenerated electron gas. In literature there are many cases when to these materials the classical statistics is applied. It is well known that the electron heat capacity and thermal noise (and as a consequence the electrical conductivity) are determined by randomly moving electrons, which energy is close to the Fermi energy level, and the other part of electrons, which energy is well below the Fermi level can not be scattered and change its energy. Therefore there was tried as simple as possible on the ground of Fermi distribution, and on random motion of charge carriers, and on the well known experimental results to take general expressions for various kinetic parameters which are applicable for materials both without and with degenerated electron gas. It is shown, that drift mobility of randomly moving charge carriers, depending on the degree degeneracy, can considerably exceed the Hall mobility. Also it is shown that the Einstein relation between the diffusion coefficient and the drift mobility of charge carriers is valid even in the case of degeneracy. There also will be presented the main kinetic parameter values for different metals.展开更多
A complete quantum mechanical model for GaAs/AlGaAs quantum well infrared photodetectors(QWIPs) was presented. The photocurrent was investigated by the optical transition(absorption coefficient)between the ground stat...A complete quantum mechanical model for GaAs/AlGaAs quantum well infrared photodetectors(QWIPs) was presented. The photocurrent was investigated by the optical transition(absorption coefficient)between the ground state and the excited states due to the nonzero component of the radiation field along the sample growth direction. By studying the inter diffusion of the Al atoms across the GaAs/AlGaAs heterointer faces, the mobility of the drift diffusion carriers in the excited states was calculated. As a result, the measurement results of the dark current and the photocurrent spectra are explained theoretically.展开更多
The general expressions, based on the Fermi distribution of the free electrons, are applied for calculation of the kinetic coefficients in donor-doped silicon at arbitrary degree of the degeneracy of electron gas unde...The general expressions, based on the Fermi distribution of the free electrons, are applied for calculation of the kinetic coefficients in donor-doped silicon at arbitrary degree of the degeneracy of electron gas under equilibrium conditions. The classical statistics lead to large errors in estimation of the transport parameters for the materials where Fermi level is located high above the conduction band edge unless the effective density of randomly moving electrons is introduced. The obtained results for the diffusion coefficient and drift mobility are discussed together with practical approximations applicable for non-degenerate electron gas and materials with arbitrary degree of degeneracy. In particular, the drift mobility of randomly moving electrons is found to depend on the degree of degeneracy and can exceed the Hall mobility considerably. When the effective density is introduced, the traditional Einstein relation between the diffusion coefficient and the drift mobility of randomly moving electrons is conserved at any level of degeneracy. The main conclusions and formulae can be applicable for holes in acceptor-doped silicon as well.展开更多
A variety of experimental tracer diffusivities of Mg and O in magnesium oxide available in the literature were first assessed.Atomic mobilities including bulk and short-circuit diffusion of Mg and O were then obtained...A variety of experimental tracer diffusivities of Mg and O in magnesium oxide available in the literature were first assessed.Atomic mobilities including bulk and short-circuit diffusion of Mg and O were then obtained by means of the CALPHAD(Calculation of Phase Diagram)approach.Afterwards,the diffusion-controlled kinetic model of oxidation in a gas-MgO-Mg environment was developed based on the moving boundary model and Fick's law,coupling with the modified thermodynamic description of MgO.A mathematical expression for parabolic rate constant kp of the oxide scale was derived for magnesia and correlated with the thermodynamic and diffusion kinetic information.The evaluated kp results were in line with the experimental data.Finally,the oxidation process of pure magnesium at 673 K was model-predicted,and the predicted evolution of the oxide thicknesses agreed very well with the experimental data.It was indicated that the grain boundaries diffusion of magnesium cations predominated the high temperature oxidation process.展开更多
本研究制备了一系列Co-Cr-V合金,在1200℃下扩散处理259 200 s。利用电子探针显微分析(EPMA)技术测定了各扩散偶的浓度-距离曲线,并根据测得的浓度-距离曲线用Whittle and Green方法计算了Co-Cr-V三元系在1200℃下的互扩散系数。基于本...本研究制备了一系列Co-Cr-V合金,在1200℃下扩散处理259 200 s。利用电子探针显微分析(EPMA)技术测定了各扩散偶的浓度-距离曲线,并根据测得的浓度-距离曲线用Whittle and Green方法计算了Co-Cr-V三元系在1200℃下的互扩散系数。基于本研究的实验数据和文献报道的热力学信息和相关子二元系的动力学参数,利用DICTRA软件优化得到Co-Cr-V体系fcc相的原子迁移率参数。运用优化得到的原子迁移率参数计算互扩散系数,并与实验数据比对,取得较好的一致性,从而验证了所得迁移率参数的可靠性。同时运用该迁移率参数计算了各扩散偶的浓度-距离曲线和扩散路径,计算结果与实验数据均符合良好,进一步验证了参数的合理性和准确性。展开更多
A non-equilibrium steady state can be characterized by a nonzero but stationary flux driven by a static external force. Under a weak external force, the drift velocity is difficult to detect because the drift motion i...A non-equilibrium steady state can be characterized by a nonzero but stationary flux driven by a static external force. Under a weak external force, the drift velocity is difficult to detect because the drift motion is feeble and submerged in the intense thermal diffusion. In this article, we employ an accurate method in molecular dynamics simulation to determine the drift velocity of a particle driven by a weak external force in a one-dimensional periodic potential. With the calculated drift velocity, we found that the mobility and diffusion of the particle obey the Einstein relation, whereas their temperature dependences deviate from the Arrhenius law. A microscopic hopping mechanism was proposed to explain the non-Arrhenius behavior. Moreover, the position distribution of the particle in the potential well was found to deviate from the Boltzmann equation in a non-equilibrium steady state. The non-Boltzmann behavior may be attributed to the thermostat which introduces an effective "viscous" drag opposite to the drift direction of the particle.展开更多
The mobility of clusters on a semiconductor surface for various values of cluster size is studied as a function of temperature by kinetic Monte Carlo method. The cluster resides on the surface of a square grid. Kineti...The mobility of clusters on a semiconductor surface for various values of cluster size is studied as a function of temperature by kinetic Monte Carlo method. The cluster resides on the surface of a square grid. Kinetic processes such as the diffusion of single particles on the surface, their attachment and detachment to/from clusters, diffusion of particles along cluster edges are considered. The clusters considered in this study consist of 150-6000 atoms per cluster on average. A statistical probability of motion to each direction is assigned to each particle where a particle with four nearest neighbors is assumed to be immobile. The mobility of a cluster is found from the root mean square displacement of the center of mass of the cluster as a function of time. It is found that the diffusion coefficient of clusters goes as D = A（T）Na where N is the average number of particles in the cluster, A（T） is a temperature-dependent constant and a is a parameter with a value of about -0.64 〈 a 〈 -0.75. The value of a is found to be independent of cluster sizes and temperature values （170-220 K） considered in this study. As the diffusion along the perimeter of the cluster becomes prohibitive, the exponent approaches a value of -0.5. The diffusion coefficient is found to change by one order of magnitude as a function of cluster size.展开更多
To have a better understand on the change of microstructure via kinetics, the diffusion behavior of Mg alloys is of special interest to researchers. Meanwhile, diffusion coefficients of Mg based alloys can explain and...To have a better understand on the change of microstructure via kinetics, the diffusion behavior of Mg alloys is of special interest to researchers. Meanwhile, diffusion coefficients of Mg based alloys can explain and represent their diffusion behavior well. The evolution of experimental and calculated methods for detecting and extracting diffusion coefficients was discussed briefly. The reasonable diffusion data, especially self-diffusion coefficients, impurity diffusion coefficients and inter-diffusion coefficients of Mg alloys, were reviewed in detail serving to design the Mg alloys with higher accuracy. Then the practical applications of diffusion coefficients of Mg alloys were summarized,including diffusional mobility establishing, precipitation simulation and mechanical properties prediction.展开更多
The lithium-ion batteries are recognized as the most promising energy storage system,but it still does not meet the power requirements of electric vehicle batteries owing to low volumetric energy density with the trad...The lithium-ion batteries are recognized as the most promising energy storage system,but it still does not meet the power requirements of electric vehicle batteries owing to low volumetric energy density with the traditional graphite electrode system.In this study,we report the development of a novel electrode system fabricated by implantation of a solid electrolyte interphase(SEI)layer on the graphite surface.The SEI-implanted graphite electrode is made using a lithium bis(trifluoromethanesulfonyl)imide(LiTFSI)-based electrolyte and cycled with a lithium tetrafluoroborate LiBF4-based electrolyte.This new electrode system shows significantly enhanced electrochemical properties owing to the rapid and efficient diffusion of Li ions through the SEI layer between the electrolyte and electrode.This graphite electrode with its pre-formed SEI layer achieves a reversible capacity of 357 mAh g^-1 at 0.5 C after 50 cycles,which is significantly higher than that of commercial lithium-ion battery systems constructed with LiPF6(312mAh g^-1).The resulting unique electrode system could present a new avenue in SEI research for highperformance lithium-ion batteries.展开更多
Organic–inorganic perovskites solar cells(PSCs)have attracted great attention due to their rapid progress in power conversion efficiency(PCE).However,there is still an enormous challenge to achieve both high efficien...Organic–inorganic perovskites solar cells(PSCs)have attracted great attention due to their rapid progress in power conversion efficiency(PCE).However,there is still an enormous challenge to achieve both high efficiency and stability devices as the decomposition of perovskite materials under humid and light conditions.Herein,we demonstrate that high efficiency and stability of PSCs can be obtained by the reaction of three-dimensional(3D)perovskite with 1,4-butanediamine iodide(BEAI2)vapor.The incorporation of BEAI2 intensively promotes the crystallization of perovskite film with large grain size(~500 nm).Further characterization reveals that the post-treatment perovskite film delivered low interface trap density with long carrier lifetime(>200 ns),long carrier diffusion length(>600 nm)and large carrier mobility(>1.5 cm^2 V-1S-1).Solar cells employing such post-treatment films demonstrated 19.58%PCE without hysteresis.Moreover,the post-treatment devices can retain over 90%original efficiencies stored under ambient atmospheric conditions and exhibit better stability under 85℃and continuous illumination as a two-dimensional(2D)perovskite thin layer is formed on the surface/or at the grain boundaries of 3D perovskite.This study offers an effective way to obtain PSCs with high efficiency and stability.展开更多
A novel approach based on the quantitative phase field model was proposed to calculate the interface mobility and applied to the α/β interface of a ternary Ti-6Al-4V alloy.Phase field simulations indicate that the h...A novel approach based on the quantitative phase field model was proposed to calculate the interface mobility and applied to the α/β interface of a ternary Ti-6Al-4V alloy.Phase field simulations indicate that the higher interface mobility leads to the faster transformation rate,but only a unique value of interface mobility matches the diffusion equation under the diffusion-controlled condition.By comparing the transformation kinetics from phase field simulations with that from classical diffusion equation,the interface mobility at different temperatures can be obtained.The results show that the calculated interface mobility increases with increasing temperature and accords with Arrhenius equation very well.展开更多
文摘In this short review some aspects of applications of free electron theory on the ground of the Fermi statistics will be analyzed. There it is an intention to attempt somebody’s attention to problems in widespread literature of interpretation of conductivity of metals, superconductor in the normal state and semiconductors with degenerated electron gas. In literature there are many cases when to these materials the classical statistics is applied. It is well known that the electron heat capacity and thermal noise (and as a consequence the electrical conductivity) are determined by randomly moving electrons, which energy is close to the Fermi energy level, and the other part of electrons, which energy is well below the Fermi level can not be scattered and change its energy. Therefore there was tried as simple as possible on the ground of Fermi distribution, and on random motion of charge carriers, and on the well known experimental results to take general expressions for various kinetic parameters which are applicable for materials both without and with degenerated electron gas. It is shown, that drift mobility of randomly moving charge carriers, depending on the degree degeneracy, can considerably exceed the Hall mobility. Also it is shown that the Einstein relation between the diffusion coefficient and the drift mobility of charge carriers is valid even in the case of degeneracy. There also will be presented the main kinetic parameter values for different metals.
文摘A complete quantum mechanical model for GaAs/AlGaAs quantum well infrared photodetectors(QWIPs) was presented. The photocurrent was investigated by the optical transition(absorption coefficient)between the ground state and the excited states due to the nonzero component of the radiation field along the sample growth direction. By studying the inter diffusion of the Al atoms across the GaAs/AlGaAs heterointer faces, the mobility of the drift diffusion carriers in the excited states was calculated. As a result, the measurement results of the dark current and the photocurrent spectra are explained theoretically.
文摘The general expressions, based on the Fermi distribution of the free electrons, are applied for calculation of the kinetic coefficients in donor-doped silicon at arbitrary degree of the degeneracy of electron gas under equilibrium conditions. The classical statistics lead to large errors in estimation of the transport parameters for the materials where Fermi level is located high above the conduction band edge unless the effective density of randomly moving electrons is introduced. The obtained results for the diffusion coefficient and drift mobility are discussed together with practical approximations applicable for non-degenerate electron gas and materials with arbitrary degree of degeneracy. In particular, the drift mobility of randomly moving electrons is found to depend on the degree of degeneracy and can exceed the Hall mobility considerably. When the effective density is introduced, the traditional Einstein relation between the diffusion coefficient and the drift mobility of randomly moving electrons is conserved at any level of degeneracy. The main conclusions and formulae can be applicable for holes in acceptor-doped silicon as well.
文摘A variety of experimental tracer diffusivities of Mg and O in magnesium oxide available in the literature were first assessed.Atomic mobilities including bulk and short-circuit diffusion of Mg and O were then obtained by means of the CALPHAD(Calculation of Phase Diagram)approach.Afterwards,the diffusion-controlled kinetic model of oxidation in a gas-MgO-Mg environment was developed based on the moving boundary model and Fick's law,coupling with the modified thermodynamic description of MgO.A mathematical expression for parabolic rate constant kp of the oxide scale was derived for magnesia and correlated with the thermodynamic and diffusion kinetic information.The evaluated kp results were in line with the experimental data.Finally,the oxidation process of pure magnesium at 673 K was model-predicted,and the predicted evolution of the oxide thicknesses agreed very well with the experimental data.It was indicated that the grain boundaries diffusion of magnesium cations predominated the high temperature oxidation process.
基金International Science and Technology Cooperation Program of China(2014DFA53040)National Natural Science Foundation of China(51571168)
文摘本研究制备了一系列Co-Cr-V合金,在1200℃下扩散处理259 200 s。利用电子探针显微分析(EPMA)技术测定了各扩散偶的浓度-距离曲线,并根据测得的浓度-距离曲线用Whittle and Green方法计算了Co-Cr-V三元系在1200℃下的互扩散系数。基于本研究的实验数据和文献报道的热力学信息和相关子二元系的动力学参数,利用DICTRA软件优化得到Co-Cr-V体系fcc相的原子迁移率参数。运用优化得到的原子迁移率参数计算互扩散系数,并与实验数据比对,取得较好的一致性,从而验证了所得迁移率参数的可靠性。同时运用该迁移率参数计算了各扩散偶的浓度-距离曲线和扩散路径,计算结果与实验数据均符合良好,进一步验证了参数的合理性和准确性。
基金Supported by the National Basic Research Program of China 973 Program,under Grant No.2013CB932804the National Natural Science Foundation of China under Nos.11274319 and 11121403
文摘A non-equilibrium steady state can be characterized by a nonzero but stationary flux driven by a static external force. Under a weak external force, the drift velocity is difficult to detect because the drift motion is feeble and submerged in the intense thermal diffusion. In this article, we employ an accurate method in molecular dynamics simulation to determine the drift velocity of a particle driven by a weak external force in a one-dimensional periodic potential. With the calculated drift velocity, we found that the mobility and diffusion of the particle obey the Einstein relation, whereas their temperature dependences deviate from the Arrhenius law. A microscopic hopping mechanism was proposed to explain the non-Arrhenius behavior. Moreover, the position distribution of the particle in the potential well was found to deviate from the Boltzmann equation in a non-equilibrium steady state. The non-Boltzmann behavior may be attributed to the thermostat which introduces an effective "viscous" drag opposite to the drift direction of the particle.
文摘The mobility of clusters on a semiconductor surface for various values of cluster size is studied as a function of temperature by kinetic Monte Carlo method. The cluster resides on the surface of a square grid. Kinetic processes such as the diffusion of single particles on the surface, their attachment and detachment to/from clusters, diffusion of particles along cluster edges are considered. The clusters considered in this study consist of 150-6000 atoms per cluster on average. A statistical probability of motion to each direction is assigned to each particle where a particle with four nearest neighbors is assumed to be immobile. The mobility of a cluster is found from the root mean square displacement of the center of mass of the cluster as a function of time. It is found that the diffusion coefficient of clusters goes as D = A（T）Na where N is the average number of particles in the cluster, A（T） is a temperature-dependent constant and a is a parameter with a value of about -0.64 〈 a 〈 -0.75. The value of a is found to be independent of cluster sizes and temperature values （170-220 K） considered in this study. As the diffusion along the perimeter of the cluster becomes prohibitive, the exponent approaches a value of -0.5. The diffusion coefficient is found to change by one order of magnitude as a function of cluster size.
基金financially supported by the China Scholarship Council (Grant No: 202006890008), ChinaScience and Technology Committee of Shanghai (19010500400)+1 种基金the “111” project (D16002)the Independent Research Project of State Key Laboratory of Mechanical Transmissions (Grant No. SKLMT-ZZKT-2021M11)。
文摘To have a better understand on the change of microstructure via kinetics, the diffusion behavior of Mg alloys is of special interest to researchers. Meanwhile, diffusion coefficients of Mg based alloys can explain and represent their diffusion behavior well. The evolution of experimental and calculated methods for detecting and extracting diffusion coefficients was discussed briefly. The reasonable diffusion data, especially self-diffusion coefficients, impurity diffusion coefficients and inter-diffusion coefficients of Mg alloys, were reviewed in detail serving to design the Mg alloys with higher accuracy. Then the practical applications of diffusion coefficients of Mg alloys were summarized,including diffusional mobility establishing, precipitation simulation and mechanical properties prediction.
基金supported by Basic Science Research Program through the National Research Foundation of Korea(NRF)funded by the Ministry of Science and ICT(NRF-2019R1A2C2088174)。
文摘The lithium-ion batteries are recognized as the most promising energy storage system,but it still does not meet the power requirements of electric vehicle batteries owing to low volumetric energy density with the traditional graphite electrode system.In this study,we report the development of a novel electrode system fabricated by implantation of a solid electrolyte interphase(SEI)layer on the graphite surface.The SEI-implanted graphite electrode is made using a lithium bis(trifluoromethanesulfonyl)imide(LiTFSI)-based electrolyte and cycled with a lithium tetrafluoroborate LiBF4-based electrolyte.This new electrode system shows significantly enhanced electrochemical properties owing to the rapid and efficient diffusion of Li ions through the SEI layer between the electrolyte and electrode.This graphite electrode with its pre-formed SEI layer achieves a reversible capacity of 357 mAh g^-1 at 0.5 C after 50 cycles,which is significantly higher than that of commercial lithium-ion battery systems constructed with LiPF6(312mAh g^-1).The resulting unique electrode system could present a new avenue in SEI research for highperformance lithium-ion batteries.
基金the financial support by the National Natural Science Foundation of China(Grant nos.21605090,31600527)。
文摘Organic–inorganic perovskites solar cells(PSCs)have attracted great attention due to their rapid progress in power conversion efficiency(PCE).However,there is still an enormous challenge to achieve both high efficiency and stability devices as the decomposition of perovskite materials under humid and light conditions.Herein,we demonstrate that high efficiency and stability of PSCs can be obtained by the reaction of three-dimensional(3D)perovskite with 1,4-butanediamine iodide(BEAI2)vapor.The incorporation of BEAI2 intensively promotes the crystallization of perovskite film with large grain size(~500 nm).Further characterization reveals that the post-treatment perovskite film delivered low interface trap density with long carrier lifetime(>200 ns),long carrier diffusion length(>600 nm)and large carrier mobility(>1.5 cm^2 V-1S-1).Solar cells employing such post-treatment films demonstrated 19.58%PCE without hysteresis.Moreover,the post-treatment devices can retain over 90%original efficiencies stored under ambient atmospheric conditions and exhibit better stability under 85℃and continuous illumination as a two-dimensional(2D)perovskite thin layer is formed on the surface/or at the grain boundaries of 3D perovskite.This study offers an effective way to obtain PSCs with high efficiency and stability.
基金Project (51101059) supported by the National Natural Science Foundation of ChinaProject (20110490874) supported by the China Postdoctoral Science Foundation
文摘A novel approach based on the quantitative phase field model was proposed to calculate the interface mobility and applied to the α/β interface of a ternary Ti-6Al-4V alloy.Phase field simulations indicate that the higher interface mobility leads to the faster transformation rate,but only a unique value of interface mobility matches the diffusion equation under the diffusion-controlled condition.By comparing the transformation kinetics from phase field simulations with that from classical diffusion equation,the interface mobility at different temperatures can be obtained.The results show that the calculated interface mobility increases with increasing temperature and accords with Arrhenius equation very well.
