In an integrated electricity-gas system(IEGS),load fluctuations affect not only the voltage in the power system but also the gas pressure in the natural gas system.The static voltage stability region(SVSR)method is a ...In an integrated electricity-gas system(IEGS),load fluctuations affect not only the voltage in the power system but also the gas pressure in the natural gas system.The static voltage stability region(SVSR)method is a tool for analyzing the overall static voltage stability in a power system.However,in an IEGS,the SVSR boundary may be overly optimistic because the gas pressure may collapse before the voltage collapses.Thus,the SVSR method cannot be directly applied to an IEGS.In this paper,the concept of the SVSR is extended to the IEGS-static stability region(SSR)while considering voltage and gas pressure.First,criteria for static gas pressure stability in a natural gas system are proposed,based on the static voltage stability criteria in a power system.Then,the IEGS-SSR is defined as a set of active power injections that satisfies multi-energy flow(MEF)equations and static voltage and gas pressure stability constraints in the active power injection space of natural gas-fired generator units(NGUs).To determine the IEGSSSR,a continuation MEF(CMEF)method is employed to trace the boundary point in one specific NGU scheduling direction.A multidimensional hyperplane sampling method is also proposed to sample the NGU scheduling directions evenly.The obtained boundary points are further used to form the IEGSSSR in three-dimensional(3D)space via a Delaunay triangulation hypersurface fitting method.Finally,the numerical results of typical case studies are presented to demonstrate that the proposed method can effectively form the IEGS-SSR,providing a tool for IEGS online monitoring and dispatching.展开更多
In order to solve the problems of weak prediction stability and generalization ability of a neural network algorithm model in the yarn quality prediction research for small samples,a prediction model based on an AdaBo...In order to solve the problems of weak prediction stability and generalization ability of a neural network algorithm model in the yarn quality prediction research for small samples,a prediction model based on an AdaBoost algorithm(AdaBoost model) was established.A prediction model based on a linear regression algorithm(LR model) and a prediction model based on a multi-layer perceptron neural network algorithm(MLP model) were established for comparison.The prediction experiments of the yarn evenness and the yarn strength were implemented.Determination coefficients and prediction errors were used to evaluate the prediction accuracy of these models,and the K-fold cross validation was used to evaluate the generalization ability of these models.In the prediction experiments,the determination coefficient of the yarn evenness prediction result of the AdaBoost model is 76% and 87% higher than that of the LR model and the MLP model,respectively.The determination coefficient of the yarn strength prediction result of the AdaBoost model is slightly higher than that of the other two models.Considering that the yarn evenness dataset has a weaker linear relationship with the cotton dataset than that of the yarn strength dataset in this paper,the AdaBoost model has the best adaptability for the nonlinear dataset among the three models.In addition,the AdaBoost model shows generally better results in the cross-validation experiments and the series of prediction experiments at eight different training set sample sizes.It is proved that the AdaBoost model not only has good prediction accuracy but also has good prediction stability and generalization ability for small samples.展开更多
The anti-sliding stability of a gravity dam along its foundation surface is a key problem in the design of gravity dams.In this study,a sensitivity analysis framework was proposed for investigating the factors affecti...The anti-sliding stability of a gravity dam along its foundation surface is a key problem in the design of gravity dams.In this study,a sensitivity analysis framework was proposed for investigating the factors affecting gravity dam anti-sliding stability along the foundation surface.According to the design specifications,the loads and factors affecting the stability of a gravity dam were comprehensively selected.Afterwards,the sensitivity of the factors was preliminarily analyzed using the Sobol method with Latin hypercube sampling.Then,the results of the sensitivity analysis were verified with those obtained using the Garson method.Finally,the effects of different sampling methods,probability distribution types of factor samples,and ranges of factor values on the analysis results were evaluated.A case study of a typical gravity dam in Yunnan Province of China showed that the dominant factors affecting the gravity dam anti-sliding stability were the anti-shear cohesion,upstream and downstream water levels,anti-shear friction coefficient,uplift pressure reduction coefficient,concrete density,and silt height.Choice of sampling methods showed no significant effect,but the probability distribution type and the range of factor values greatly affected the analysis results.Therefore,these two elements should be sufficiently considered to improve the reliability of the dam anti-sliding stability analysis.展开更多
In a procedure for electrolytic dissolving pure copper and common brasses, the approximate electrochemical mole mass(k) of the sample was determined in accordance with the brand of the sample, a stitable electrolyte w...In a procedure for electrolytic dissolving pure copper and common brasses, the approximate electrochemical mole mass(k) of the sample was determined in accordance with the brand of the sample, a stitable electrolyte was selected to make the current efficiency equal to 100%, and then the dissolved mass of samples was calculated according to Faraday's law(m=klt).Three representative samples were sampled by the electrolytic dissolution method and the calculated dissolved amounts were equal to the values by weighing the anode.The cxperimental results of zinc and copper in the anode liquor are in agreement with certified values.展开更多
Mg2Sn(100)surfaces were investigated using ab-initio method based on density functional theory in order to explore the surface properties.It is found that both the eleven-layers for Mg-termination surfaces and the nin...Mg2Sn(100)surfaces were investigated using ab-initio method based on density functional theory in order to explore the surface properties.It is found that both the eleven-layers for Mg-termination surfaces and the nine-layers for Sn-termination surfaces are all converged very well.The effects of relaxation mainly occurred within the three outermost atomic layers for both Mg and Sn terminations during the surface relaxation.Mg-termination surfaces are more stable than Sn-termination surfaces according to the analysis of surface energy.The density of states reveals the metallic property of both Mg-termination and Sn-termination surfaces.Covalent bonding exists in Mg2Sn(100)surfaces according to the analysis of partial density of states.展开更多
The lifting technique is now the most popular tool for dealing with sampled-data controlsystems. However, for the robust stability problem the system norm is not preserved by the liftingas expected. And the result is ...The lifting technique is now the most popular tool for dealing with sampled-data controlsystems. However, for the robust stability problem the system norm is not preserved by the liftingas expected. And the result is generally conservative under the small gain condition. The reason forthe norm di?erence by the lifting is that the state transition operator in the lifted system is zero inthis case. A new approach to the robust stability analysis is proposed. It is to use an equivalentdiscrete-time uncertainty to replace the continuous-time uncertainty. Then the general discretizedmethod can be used for the robust stability problem, and it is not conservative. Examples are givenin the paper.展开更多
To study the safety and stability of large slopes, taking the right side slope of the Yuxi’an tunnel of the Yuchu Expressway Bridge in Yunnan Province as an example, limit equilibrium and finite element analysis were...To study the safety and stability of large slopes, taking the right side slope of the Yuxi’an tunnel of the Yuchu Expressway Bridge in Yunnan Province as an example, limit equilibrium and finite element analysis were applied to engineering examples to calculate the stability coefficient of the slope before and after excavation in the natural state. After comparative analysis, it was concluded that the former had a clear mechanical model and concept, which could quickly provide stability results;the latter could accurately determine the sliding surface of the slope and simulate the stress state changes of the rock and soil mass. The stability coefficients calculated by the two methods were within the stable range, but their values were different. On this basis, combined with the calculation principles, advantages and disadvantages of the two methods, a comprehensive analysis method of slope stability based on the limit equilibrium and finite element methods was proposed, and the rationality of the stability coefficient calculated by this method was judged for a slope case.展开更多
Layered-type transition metal(TM)oxides are considered as one of the most promising cathodes for K-ion batteries because of the large theoretical gravimetric capacity by low molar mass.However,they suffer from severe ...Layered-type transition metal(TM)oxides are considered as one of the most promising cathodes for K-ion batteries because of the large theoretical gravimetric capacity by low molar mass.However,they suffer from severe structural change by de/intercalation and diffusion of K^(+)ions with large ionic size,which results in not only much lower reversible capacity than the theoretical capacity but also poor power capability.Thus,it is important to enhance the structural stability of the layered-type TM oxides for outstanding electrochemical behaviors under the K-ion battery system.Herein,it is investigated that the substitution of the appropriate Ti^(4+)contents enables a highly enlarged reversible capacity of P3-type KxCrO_(2) using combined studies of first-principles calculation and various experiments.Whereas the pristine P3-type KxCrO_(2) just exhibits the reversible capacity of∼120 mAh g^(−1) in the voltage range of 1.5-4.0 V(vs.K^(+)/K),the∼0.61 mol K^(+)corresponding to∼150 mAh g^(−1) can be reversible de/intercalated at the structure of P3-type K0.71[Cr_(0.75)Ti_(0.25)]O_(2) under the same conditions.Furthermore,even at the high current density of 788 mA g^(−1),the specific capacity of P3-type K0.71[Cr_(0.75)Ti_(0.25)]O_(2) is∼120 mAh g^(−1),which is∼81 times larger than that of the pristine P3-type KxCrO_(2).It is believed that this research can provide an effective strategy to improve the electrochemical performances of the cathode materials suffered by severe structural change that occurred during charge/discharge under not only K-ion battery system but also other rechargeable battery systems.展开更多
This paper is concerned with a novel Lyapunovlike functional approach to the stability of sampled-data systems with variable sampling periods. The Lyapunov-like functional has four striking characters compared to usua...This paper is concerned with a novel Lyapunovlike functional approach to the stability of sampled-data systems with variable sampling periods. The Lyapunov-like functional has four striking characters compared to usual ones. First, it is time-dependent. Second, it may be discontinuous. Third, not every term of it is required to be positive definite. Fourth, the Lyapunov functional includes not only the state and the sampled state but also the integral of the state. By using a recently reported inequality to estimate the derivative of this Lyapunov functional, a sampled-interval-dependent stability criterion with reduced conservatism is obtained. The stability criterion is further extended to sampled-data systems with polytopic uncertainties. Finally, three examples are given to illustrate the reduced conservatism of the stability criteria.展开更多
The single safety factor criteria for slope stability evaluation, derived from the rigid limit equilibrium method or finite element method (FEM), may not include some important information, especially for steep slop...The single safety factor criteria for slope stability evaluation, derived from the rigid limit equilibrium method or finite element method (FEM), may not include some important information, especially for steep slopes with complex geological conditions. This paper presents a new reliability method that uses sample weight analysis. Based on the distribution characteristics of random variables, the minimal sample size of every random variable is extracted according to a small sample t-distribution under a certain expected value, and the weight coefficient of each extracted sample is considered to be its contribution to the random variables. Then, the weight coefficients of the random sample combinations are determined using the Bayes formula, and different sample combinations are taken as the input for slope stability analysis. According to one-to-one mapping between the input sample combination and the output safety coefficient, the reliability index of slope stability can be obtained with the multiplication principle. Slope stability analysis of the left bank of the Baihetan Project is used as an example, and the analysis results show that the present method is reasonable and practicable for the reliability analysis of steep slopes with complex geological conditions.展开更多
We carry out first-principles calculations of Ru(0001) films up to 30 monolayers (MLs) to study the quantum size effect (Q, SE) of Ru films for two cases: the freestanding Ru films and Ru films on Pt(111) sub...We carry out first-principles calculations of Ru(0001) films up to 30 monolayers (MLs) to study the quantum size effect (Q, SE) of Ru films for two cases: the freestanding Ru films and Ru films on Pt(111) substrates. Our studies show that the properties of these films (surface energy, work-function, charge density decay length in a vacuum and chemical reactivity) exhibit pronounced oscillatory behavior as a function of the film thickness, with an oscillation period of about four MLs for both cases due to the relationship of the match between the Fermi wave vector and the film thickness. Due to the localization of d-electron of Ru films, these quantum oscillations almost disappear when the thickness of the film is more than -20 ML for the free standing Ru films, while for the Ru films on Pt substrates the oscillations disappear quickly when the thickness of the film is beyond -13 ML. Our results reveal that the stability and reactivity of the Ru films could be tailored through Q, SE and the Ru bilayer grown on Pt substrates observed in the experiment is also related to the effect.展开更多
Magnetism and the stability of (Ga 1-xFe x)As are investigated using the first principles LMTO-ASA band calculation by assuming supercell structures.Four concentrations of the 3d impurities are studied (x=1,1/2,1/...Magnetism and the stability of (Ga 1-xFe x)As are investigated using the first principles LMTO-ASA band calculation by assuming supercell structures.Four concentrations of the 3d impurities are studied (x=1,1/2,1/4,and 1/8).The results show the effect of varying Fe concentration on the magnetic and stable properties.展开更多
An investigation of electronic property and high pressure phase stability of SmN has been conducted using first principles calculations based on density functional theory. The elec- tronic properties of Stun show a st...An investigation of electronic property and high pressure phase stability of SmN has been conducted using first principles calculations based on density functional theory. The elec- tronic properties of Stun show a striking feature of a half metal, the majority-spin electrons are metallic and the minority-spin electrons are semiconducting. It was found that Stun undergoes a pressure-induced phase transition from NaCl-type (B1) to CsCl-type structure (B2) at 117 GPa. The elastic constants of Stun satisfy Born conditions at ambient pressure, indicating that B1 phase of SmN is mechanically stable at 0 GPa. The result of phonon spectra shows that B1 structure is dynamically stable at ambient pressure, which agrees with the conclusion derived from the elastic constants.展开更多
Electronic structure and elastic properties of Al_(2)Y,Al_(3)Y,Al_(2)Gd and Al_(3)Gd phases were investigated by means of first-principles calculations from CASTEP program based on density functional theory(DFT).The g...Electronic structure and elastic properties of Al_(2)Y,Al_(3)Y,Al_(2)Gd and Al_(3)Gd phases were investigated by means of first-principles calculations from CASTEP program based on density functional theory(DFT).The ground state energy and elastic constants of each phase were calculated,the formation enthalpy(ΔH),bulk modulus(B),shear modulus(G),Young's modulus(E),Poisson's ratio(ν)and anisotropic coefficient(A)were derived.The formation enthalpy shows that Al_(2)RE is more stable than Al_(3)RE,and Al-Y intermetallics have stronger phase stability than Al-Gd intermetallics.The calculated mechanical properties indicate that all these four intermetallics are strong and hard brittle phases,it may lead to the similar performance when deforming due to their similar elastic constants.The total and partial electron density of states(DOS),Mulliken population and metallicity were calculated to analyze the electron structure and bonding characteristics of the phases.Finally,phonon calculation was conducted,and the thermodynamic properties were obtained and further discussed.展开更多
Two calculation modes for the effect of external load on slope stability, i.e., mode I in which the external load is thought to act on slope surface, and mode II in which the external load is thought to act on slip su...Two calculation modes for the effect of external load on slope stability, i.e., mode I in which the external load is thought to act on slope surface, and mode II in which the external load is thought to act on slip surface along the force action line, were considered. Meanwhile, four basic distribution patterns of external load were used, of which complex external loads could be composed. In analysis process, several limit equilibrium methods, such as Swedish method, simplified Bishop method, simplified Janbu method, Spencer method, Morgenstern-Price(M-P) method, Sarma method, and unbalanced thrust method, were also adopted to contrast their differences in slope stability under the external load. According to parametric analysis, some conclusions can be obtained as follows:(1) The external load, with the large magnitude, small inclination angle, and acting position close to the slope toe,has more positive effect on slope stability;(2) The results calculated using modes I and II of external load are similar, indicating that the calculation mode of external load has little influence on slope stability;(3) If different patterns of external loads are equivalent to each other, their slope stability under these external loads are the same, and if not, the external load leads to the better slope stability,as action position of the resultant force for external load is closer to the lower sliding point of slip surface.展开更多
Density function theory and discrete variation method (DFT-DVM) were used to study the adsorption of [Au(AsS 3)] 2- on the surface of kaolinite.The correlation among structure,chemical bond and stability was discuss...Density function theory and discrete variation method (DFT-DVM) were used to study the adsorption of [Au(AsS 3)] 2- on the surface of kaolinite.The correlation among structure,chemical bond and stability was discussed.Several models were selected with [Au(AsS 3)] 2- in different directions and sites.The results show that the models with gold on the edge of kaolinite basal layer contain pincerlike bond among gold and several oxygen atoms and form strong Au-O covalent bond,so these models are more stable than those with gold above or under the layer.The models with gold near to [AlO 2(OH) 4] octahedra are more stable than those with gold near to the vacancy without aluminium.These two stable tendencies in kaolinite-[Au(AsS 3)] 2- are stronger than that in kaolinite-Au systems.The interaction between [Au(AsS 3)] 2- and kaolinite is stronger than that between gold and kaolinite,and this interaction is strong enough to form the surface complexes.展开更多
Energetic and electronic structures of the on-top Al13In^m (n = 1 - 1 2, m = -1, 0, +1) clusters have been investigated by employing a first-principles pseudo-potential plane wave method. Several parameters such as...Energetic and electronic structures of the on-top Al13In^m (n = 1 - 1 2, m = -1, 0, +1) clusters have been investigated by employing a first-principles pseudo-potential plane wave method. Several parameters such as binding energies, second differences of energy and vertical-electron detachment energies have been adopted to characterize and evaluate the structure stability of Al13In^- (n= 1 - 12) clusters. The optimized models show that the Al13 moieties in the clusters can not retain the original regular icosahedron structure. Results from binding energy and second difference of energy show that Al13In and Al13In^- clusters with even n are more stable than those with odd n in contrast with Al13In^+ clusters. The calculation of vertical-electron detachment energies (VDE) of Al13In clusters indicates that Al13In and Al13In^- clusters with even n are closer to the closed shell of the Jellium model. Further analysis of electron density of states and electron density differences reveals that the enhanced stability of AI13In^- clusters is not only associated with the closed shell of valence electrons but also with the bonding type between I and associated AI atoms.展开更多
Recently,inorganic copper-based halide perovskites and their derivatives(CHPs)with chemical formulas AlCumXn(A=Rb and Cs;X=Cl,Br and I;l,m,and n are integers.),have received increasing attention in the photoluminescen...Recently,inorganic copper-based halide perovskites and their derivatives(CHPs)with chemical formulas AlCumXn(A=Rb and Cs;X=Cl,Br and I;l,m,and n are integers.),have received increasing attention in the photoluminescence field,due to their lead-free,cost-effective,earth-abundant and low electronic dimensionality.Ascribed to flexible valence charge of Cu(Cu1+and Cu2+)and complex competing phases,the crystal structures and phase stabilities of CHPs are complicated and ambiguous,which limits their experimental applications.Via comprehensive first-principles calculations,we have investigated thermodynamic stabilities of possible crystal phases for AlCumXn by considering all the possible secondary phases existing in inorganic crystal structure database(ICSD).Our results are in agreement with existing experiments and further predicted the existence of 10 stable CHPs,i.e.Rb3 Cu2 Br5,Rb3 Cu2 I5,Rb Cu2 Cl3,Rb2 Cu I3,Rb2 Cu Br4,Rb Cu Br3,Rb3 Cu2 Br7,Cs3 Cu2 Br7,Cs3 Cu2 Cl7 and Cs4 Cu5 Cl9,which have not yet been reported in experiments.This work provides a phase and compositional map that may guide experiments to synthesize more novel inorganic CHPs with diverse properties for potential functional applications.展开更多
Crystallographic stability is an important factor that affects the stability of perovskites.The stability dictates the commercial applications of lead-based organometal halide perovskites.The tolerance factor(t)and oc...Crystallographic stability is an important factor that affects the stability of perovskites.The stability dictates the commercial applications of lead-based organometal halide perovskites.The tolerance factor(t)and octahedral factor(μ)form the state-of-the-art criteria used to evaluate the perovskite crystallographic stability.We studied the crystallographic stabilities of halide and chalcogenide perovskites by exploring an effective alternative descriptor,the global instability index(GII)that was used as an indicator of the stability of perovskite oxides.We particularly focused on determining crystallographic reliability by calculating GII.We analyzed the bond valence models of the 243 halide and chalcogenide perovskites that occupied the lowest-energy cubic-phase structures determined by conducting the first-principles-based total energy minimization calculations.The decomposition energy(ΔHD)reflects the thermodynamic stability of the system and is considered as the benchmark that helps assess the effectiveness of GII in evaluating the crystallographic stability of the systems under study.The results indicated that the accuracy of predicting thermodynamic stability was significantly higher when GII(73.6%)was analyzed compared to the cases when t(55%)andμ(39.1%)were analyzed to determine the stability.The results obtained from the machine learning-based data mining method further indicate that GII is an important descriptor of the stability of the perovskite family.展开更多
基金funded by the National Natural Science Foundation of China(52222704 and 52177107).
文摘In an integrated electricity-gas system(IEGS),load fluctuations affect not only the voltage in the power system but also the gas pressure in the natural gas system.The static voltage stability region(SVSR)method is a tool for analyzing the overall static voltage stability in a power system.However,in an IEGS,the SVSR boundary may be overly optimistic because the gas pressure may collapse before the voltage collapses.Thus,the SVSR method cannot be directly applied to an IEGS.In this paper,the concept of the SVSR is extended to the IEGS-static stability region(SSR)while considering voltage and gas pressure.First,criteria for static gas pressure stability in a natural gas system are proposed,based on the static voltage stability criteria in a power system.Then,the IEGS-SSR is defined as a set of active power injections that satisfies multi-energy flow(MEF)equations and static voltage and gas pressure stability constraints in the active power injection space of natural gas-fired generator units(NGUs).To determine the IEGSSSR,a continuation MEF(CMEF)method is employed to trace the boundary point in one specific NGU scheduling direction.A multidimensional hyperplane sampling method is also proposed to sample the NGU scheduling directions evenly.The obtained boundary points are further used to form the IEGSSSR in three-dimensional(3D)space via a Delaunay triangulation hypersurface fitting method.Finally,the numerical results of typical case studies are presented to demonstrate that the proposed method can effectively form the IEGS-SSR,providing a tool for IEGS online monitoring and dispatching.
文摘In order to solve the problems of weak prediction stability and generalization ability of a neural network algorithm model in the yarn quality prediction research for small samples,a prediction model based on an AdaBoost algorithm(AdaBoost model) was established.A prediction model based on a linear regression algorithm(LR model) and a prediction model based on a multi-layer perceptron neural network algorithm(MLP model) were established for comparison.The prediction experiments of the yarn evenness and the yarn strength were implemented.Determination coefficients and prediction errors were used to evaluate the prediction accuracy of these models,and the K-fold cross validation was used to evaluate the generalization ability of these models.In the prediction experiments,the determination coefficient of the yarn evenness prediction result of the AdaBoost model is 76% and 87% higher than that of the LR model and the MLP model,respectively.The determination coefficient of the yarn strength prediction result of the AdaBoost model is slightly higher than that of the other two models.Considering that the yarn evenness dataset has a weaker linear relationship with the cotton dataset than that of the yarn strength dataset in this paper,the AdaBoost model has the best adaptability for the nonlinear dataset among the three models.In addition,the AdaBoost model shows generally better results in the cross-validation experiments and the series of prediction experiments at eight different training set sample sizes.It is proved that the AdaBoost model not only has good prediction accuracy but also has good prediction stability and generalization ability for small samples.
基金supported by the National Natural Science Foundation of China(Grant No.52079120).
文摘The anti-sliding stability of a gravity dam along its foundation surface is a key problem in the design of gravity dams.In this study,a sensitivity analysis framework was proposed for investigating the factors affecting gravity dam anti-sliding stability along the foundation surface.According to the design specifications,the loads and factors affecting the stability of a gravity dam were comprehensively selected.Afterwards,the sensitivity of the factors was preliminarily analyzed using the Sobol method with Latin hypercube sampling.Then,the results of the sensitivity analysis were verified with those obtained using the Garson method.Finally,the effects of different sampling methods,probability distribution types of factor samples,and ranges of factor values on the analysis results were evaluated.A case study of a typical gravity dam in Yunnan Province of China showed that the dominant factors affecting the gravity dam anti-sliding stability were the anti-shear cohesion,upstream and downstream water levels,anti-shear friction coefficient,uplift pressure reduction coefficient,concrete density,and silt height.Choice of sampling methods showed no significant effect,but the probability distribution type and the range of factor values greatly affected the analysis results.Therefore,these two elements should be sufficiently considered to improve the reliability of the dam anti-sliding stability analysis.
文摘In a procedure for electrolytic dissolving pure copper and common brasses, the approximate electrochemical mole mass(k) of the sample was determined in accordance with the brand of the sample, a stitable electrolyte was selected to make the current efficiency equal to 100%, and then the dissolved mass of samples was calculated according to Faraday's law(m=klt).Three representative samples were sampled by the electrolytic dissolution method and the calculated dissolved amounts were equal to the values by weighing the anode.The cxperimental results of zinc and copper in the anode liquor are in agreement with certified values.
基金This work was supported by the National Natural Science Foundation of China(Nos.51464034 and 51301107).
文摘Mg2Sn(100)surfaces were investigated using ab-initio method based on density functional theory in order to explore the surface properties.It is found that both the eleven-layers for Mg-termination surfaces and the nine-layers for Sn-termination surfaces are all converged very well.The effects of relaxation mainly occurred within the three outermost atomic layers for both Mg and Sn terminations during the surface relaxation.Mg-termination surfaces are more stable than Sn-termination surfaces according to the analysis of surface energy.The density of states reveals the metallic property of both Mg-termination and Sn-termination surfaces.Covalent bonding exists in Mg2Sn(100)surfaces according to the analysis of partial density of states.
文摘The lifting technique is now the most popular tool for dealing with sampled-data controlsystems. However, for the robust stability problem the system norm is not preserved by the liftingas expected. And the result is generally conservative under the small gain condition. The reason forthe norm di?erence by the lifting is that the state transition operator in the lifted system is zero inthis case. A new approach to the robust stability analysis is proposed. It is to use an equivalentdiscrete-time uncertainty to replace the continuous-time uncertainty. Then the general discretizedmethod can be used for the robust stability problem, and it is not conservative. Examples are givenin the paper.
文摘To study the safety and stability of large slopes, taking the right side slope of the Yuxi’an tunnel of the Yuchu Expressway Bridge in Yunnan Province as an example, limit equilibrium and finite element analysis were applied to engineering examples to calculate the stability coefficient of the slope before and after excavation in the natural state. After comparative analysis, it was concluded that the former had a clear mechanical model and concept, which could quickly provide stability results;the latter could accurately determine the sliding surface of the slope and simulate the stress state changes of the rock and soil mass. The stability coefficients calculated by the two methods were within the stable range, but their values were different. On this basis, combined with the calculation principles, advantages and disadvantages of the two methods, a comprehensive analysis method of slope stability based on the limit equilibrium and finite element methods was proposed, and the rationality of the stability coefficient calculated by this method was judged for a slope case.
基金Korea Institute of Materials Science,Grant/Award Number:PNK9370National Research Foundation of Korea,Grant/Award Numbers:NRF-2021R1A2C1014280,NRF-2022R1C1C1011058,NRF-2022M3H446401037201Korea Institute of Science and Technology,Grant/Award Number:2E32581-23-092。
文摘Layered-type transition metal(TM)oxides are considered as one of the most promising cathodes for K-ion batteries because of the large theoretical gravimetric capacity by low molar mass.However,they suffer from severe structural change by de/intercalation and diffusion of K^(+)ions with large ionic size,which results in not only much lower reversible capacity than the theoretical capacity but also poor power capability.Thus,it is important to enhance the structural stability of the layered-type TM oxides for outstanding electrochemical behaviors under the K-ion battery system.Herein,it is investigated that the substitution of the appropriate Ti^(4+)contents enables a highly enlarged reversible capacity of P3-type KxCrO_(2) using combined studies of first-principles calculation and various experiments.Whereas the pristine P3-type KxCrO_(2) just exhibits the reversible capacity of∼120 mAh g^(−1) in the voltage range of 1.5-4.0 V(vs.K^(+)/K),the∼0.61 mol K^(+)corresponding to∼150 mAh g^(−1) can be reversible de/intercalated at the structure of P3-type K0.71[Cr_(0.75)Ti_(0.25)]O_(2) under the same conditions.Furthermore,even at the high current density of 788 mA g^(−1),the specific capacity of P3-type K0.71[Cr_(0.75)Ti_(0.25)]O_(2) is∼120 mAh g^(−1),which is∼81 times larger than that of the pristine P3-type KxCrO_(2).It is believed that this research can provide an effective strategy to improve the electrochemical performances of the cathode materials suffered by severe structural change that occurred during charge/discharge under not only K-ion battery system but also other rechargeable battery systems.
基金supported by the National Natural Science Foundation of China(61374090)the Program for Scientific Research Innovation Team in Colleges and Universities of Shandong Provincethe Taishan Scholarship Project of Shandong Province
文摘This paper is concerned with a novel Lyapunovlike functional approach to the stability of sampled-data systems with variable sampling periods. The Lyapunov-like functional has four striking characters compared to usual ones. First, it is time-dependent. Second, it may be discontinuous. Third, not every term of it is required to be positive definite. Fourth, the Lyapunov functional includes not only the state and the sampled state but also the integral of the state. By using a recently reported inequality to estimate the derivative of this Lyapunov functional, a sampled-interval-dependent stability criterion with reduced conservatism is obtained. The stability criterion is further extended to sampled-data systems with polytopic uncertainties. Finally, three examples are given to illustrate the reduced conservatism of the stability criteria.
基金supported by the National Natural Science Foundation of China (Grant No. 90510017)
文摘The single safety factor criteria for slope stability evaluation, derived from the rigid limit equilibrium method or finite element method (FEM), may not include some important information, especially for steep slopes with complex geological conditions. This paper presents a new reliability method that uses sample weight analysis. Based on the distribution characteristics of random variables, the minimal sample size of every random variable is extracted according to a small sample t-distribution under a certain expected value, and the weight coefficient of each extracted sample is considered to be its contribution to the random variables. Then, the weight coefficients of the random sample combinations are determined using the Bayes formula, and different sample combinations are taken as the input for slope stability analysis. According to one-to-one mapping between the input sample combination and the output safety coefficient, the reliability index of slope stability can be obtained with the multiplication principle. Slope stability analysis of the left bank of the Baihetan Project is used as an example, and the analysis results show that the present method is reasonable and practicable for the reliability analysis of steep slopes with complex geological conditions.
文摘We carry out first-principles calculations of Ru(0001) films up to 30 monolayers (MLs) to study the quantum size effect (Q, SE) of Ru films for two cases: the freestanding Ru films and Ru films on Pt(111) substrates. Our studies show that the properties of these films (surface energy, work-function, charge density decay length in a vacuum and chemical reactivity) exhibit pronounced oscillatory behavior as a function of the film thickness, with an oscillation period of about four MLs for both cases due to the relationship of the match between the Fermi wave vector and the film thickness. Due to the localization of d-electron of Ru films, these quantum oscillations almost disappear when the thickness of the film is more than -20 ML for the free standing Ru films, while for the Ru films on Pt substrates the oscillations disappear quickly when the thickness of the film is beyond -13 ML. Our results reveal that the stability and reactivity of the Ru films could be tailored through Q, SE and the Ru bilayer grown on Pt substrates observed in the experiment is also related to the effect.
文摘Magnetism and the stability of (Ga 1-xFe x)As are investigated using the first principles LMTO-ASA band calculation by assuming supercell structures.Four concentrations of the 3d impurities are studied (x=1,1/2,1/4,and 1/8).The results show the effect of varying Fe concentration on the magnetic and stable properties.
文摘An investigation of electronic property and high pressure phase stability of SmN has been conducted using first principles calculations based on density functional theory. The elec- tronic properties of Stun show a striking feature of a half metal, the majority-spin electrons are metallic and the minority-spin electrons are semiconducting. It was found that Stun undergoes a pressure-induced phase transition from NaCl-type (B1) to CsCl-type structure (B2) at 117 GPa. The elastic constants of Stun satisfy Born conditions at ambient pressure, indicating that B1 phase of SmN is mechanically stable at 0 GPa. The result of phonon spectra shows that B1 structure is dynamically stable at ambient pressure, which agrees with the conclusion derived from the elastic constants.
基金This work is supported by the Key Technologies Research and Development Program of Liaoning Province(2013201018).
文摘Electronic structure and elastic properties of Al_(2)Y,Al_(3)Y,Al_(2)Gd and Al_(3)Gd phases were investigated by means of first-principles calculations from CASTEP program based on density functional theory(DFT).The ground state energy and elastic constants of each phase were calculated,the formation enthalpy(ΔH),bulk modulus(B),shear modulus(G),Young's modulus(E),Poisson's ratio(ν)and anisotropic coefficient(A)were derived.The formation enthalpy shows that Al_(2)RE is more stable than Al_(3)RE,and Al-Y intermetallics have stronger phase stability than Al-Gd intermetallics.The calculated mechanical properties indicate that all these four intermetallics are strong and hard brittle phases,it may lead to the similar performance when deforming due to their similar elastic constants.The total and partial electron density of states(DOS),Mulliken population and metallicity were calculated to analyze the electron structure and bonding characteristics of the phases.Finally,phonon calculation was conducted,and the thermodynamic properties were obtained and further discussed.
基金Project(2015M580702)supported by the China Postdoctoral Science FoundationProject(51608541)supported by the National Natural Science Foundation of ChinaProject(2014122006)supported by the Guizhou Provincial Department of Transportation Foundation,China
文摘Two calculation modes for the effect of external load on slope stability, i.e., mode I in which the external load is thought to act on slope surface, and mode II in which the external load is thought to act on slip surface along the force action line, were considered. Meanwhile, four basic distribution patterns of external load were used, of which complex external loads could be composed. In analysis process, several limit equilibrium methods, such as Swedish method, simplified Bishop method, simplified Janbu method, Spencer method, Morgenstern-Price(M-P) method, Sarma method, and unbalanced thrust method, were also adopted to contrast their differences in slope stability under the external load. According to parametric analysis, some conclusions can be obtained as follows:(1) The external load, with the large magnitude, small inclination angle, and acting position close to the slope toe,has more positive effect on slope stability;(2) The results calculated using modes I and II of external load are similar, indicating that the calculation mode of external load has little influence on slope stability;(3) If different patterns of external loads are equivalent to each other, their slope stability under these external loads are the same, and if not, the external load leads to the better slope stability,as action position of the resultant force for external load is closer to the lower sliding point of slip surface.
基金FundedbytheNationalNaturalScienceFoundationofChi na (No .4 0 172 0 17)
文摘Density function theory and discrete variation method (DFT-DVM) were used to study the adsorption of [Au(AsS 3)] 2- on the surface of kaolinite.The correlation among structure,chemical bond and stability was discussed.Several models were selected with [Au(AsS 3)] 2- in different directions and sites.The results show that the models with gold on the edge of kaolinite basal layer contain pincerlike bond among gold and several oxygen atoms and form strong Au-O covalent bond,so these models are more stable than those with gold above or under the layer.The models with gold near to [AlO 2(OH) 4] octahedra are more stable than those with gold near to the vacancy without aluminium.These two stable tendencies in kaolinite-[Au(AsS 3)] 2- are stronger than that in kaolinite-Au systems.The interaction between [Au(AsS 3)] 2- and kaolinite is stronger than that between gold and kaolinite,and this interaction is strong enough to form the surface complexes.
基金This work was supported by the Science & Technology Major Programs of Ministry of Education of China (No. 101139)
文摘Energetic and electronic structures of the on-top Al13In^m (n = 1 - 1 2, m = -1, 0, +1) clusters have been investigated by employing a first-principles pseudo-potential plane wave method. Several parameters such as binding energies, second differences of energy and vertical-electron detachment energies have been adopted to characterize and evaluate the structure stability of Al13In^- (n= 1 - 12) clusters. The optimized models show that the Al13 moieties in the clusters can not retain the original regular icosahedron structure. Results from binding energy and second difference of energy show that Al13In and Al13In^- clusters with even n are more stable than those with odd n in contrast with Al13In^+ clusters. The calculation of vertical-electron detachment energies (VDE) of Al13In clusters indicates that Al13In and Al13In^- clusters with even n are closer to the closed shell of the Jellium model. Further analysis of electron density of states and electron density differences reveals that the enhanced stability of AI13In^- clusters is not only associated with the closed shell of valence electrons but also with the bonding type between I and associated AI atoms.
基金funding support from National Natural Science Foundation of China(grant No.11674237 and 51602211)National Key Research and Development Program of China(grant No.2016YFB0700700)+2 种基金Natural Science Foundation of Jiangsu Province of China(grant No.BK20160299)the Priority Academic Program Development of Jiangsu Higher Education Institutions(PAPD)China Post-doctoral Foundation(grant No.7131705619).
文摘Recently,inorganic copper-based halide perovskites and their derivatives(CHPs)with chemical formulas AlCumXn(A=Rb and Cs;X=Cl,Br and I;l,m,and n are integers.),have received increasing attention in the photoluminescence field,due to their lead-free,cost-effective,earth-abundant and low electronic dimensionality.Ascribed to flexible valence charge of Cu(Cu1+and Cu2+)and complex competing phases,the crystal structures and phase stabilities of CHPs are complicated and ambiguous,which limits their experimental applications.Via comprehensive first-principles calculations,we have investigated thermodynamic stabilities of possible crystal phases for AlCumXn by considering all the possible secondary phases existing in inorganic crystal structure database(ICSD).Our results are in agreement with existing experiments and further predicted the existence of 10 stable CHPs,i.e.Rb3 Cu2 Br5,Rb3 Cu2 I5,Rb Cu2 Cl3,Rb2 Cu I3,Rb2 Cu Br4,Rb Cu Br3,Rb3 Cu2 Br7,Cs3 Cu2 Br7,Cs3 Cu2 Cl7 and Cs4 Cu5 Cl9,which have not yet been reported in experiments.This work provides a phase and compositional map that may guide experiments to synthesize more novel inorganic CHPs with diverse properties for potential functional applications.
基金supported by the National Natural Science Foundation of China(62004080 and 92061113)the Postdoctoral Innovative Talents Supporting Program(BX20190143)the China Postdoctoral Science Foundation(2020M670834)。
文摘Crystallographic stability is an important factor that affects the stability of perovskites.The stability dictates the commercial applications of lead-based organometal halide perovskites.The tolerance factor(t)and octahedral factor(μ)form the state-of-the-art criteria used to evaluate the perovskite crystallographic stability.We studied the crystallographic stabilities of halide and chalcogenide perovskites by exploring an effective alternative descriptor,the global instability index(GII)that was used as an indicator of the stability of perovskite oxides.We particularly focused on determining crystallographic reliability by calculating GII.We analyzed the bond valence models of the 243 halide and chalcogenide perovskites that occupied the lowest-energy cubic-phase structures determined by conducting the first-principles-based total energy minimization calculations.The decomposition energy(ΔHD)reflects the thermodynamic stability of the system and is considered as the benchmark that helps assess the effectiveness of GII in evaluating the crystallographic stability of the systems under study.The results indicated that the accuracy of predicting thermodynamic stability was significantly higher when GII(73.6%)was analyzed compared to the cases when t(55%)andμ(39.1%)were analyzed to determine the stability.The results obtained from the machine learning-based data mining method further indicate that GII is an important descriptor of the stability of the perovskite family.