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The Static Stability Region of an Integrated Electricity-Gas System Considering Voltage and Gas Pressure
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作者 Yunfei Mu Zhibin Liu +5 位作者 Xiangwei Guo Hongjie Jia Kai Hou Xiaodan Yu Bofeng Luo Hairun Li 《Engineering》 SCIE EI CAS CSCD 2024年第5期132-145,共14页
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
关键词 Integrated electricity-gas system Static stability region Continuation multi-energy flow Multidimensional hyperplane sampling
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Yarn Quality Prediction for Small Samples Based on AdaBoost Algorithm 被引量:1
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作者 刘智玉 陈南梁 汪军 《Journal of Donghua University(English Edition)》 CAS 2023年第3期261-266,共6页
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
关键词 stability and generalization ability for small samples.Key words:yarn quality prediction AdaBoost algorithm small sample generalization ability
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Sensitivity analysis of factors affecting gravity dam anti-sliding stability along a foundation surface using Sobol method
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作者 Bo Xu Shi-da Wang 《Water Science and Engineering》 EI CAS CSCD 2023年第4期399-407,共9页
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
关键词 Gravity dam Anti-sliding stability Sensitivity analysis Sobol method Latin hypercube sampling
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Electrolytic Sampling from Pure Copper and Common Brasses Ⅰ: Calculation of the Mass Dissolved from the Samples according to Faraday's Law 被引量:2
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作者 Jin ZHANG Jian-Nan YANG(Chemistry Department, Liaoning University, Shenyang, 110036) 《Chinese Chemical Letters》 SCIE CAS CSCD 1997年第2期167-170,共4页
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
关键词 MASS Electrolytic sampling from Pure Copper and Common Brasses calculation of the Mass Dissolved from the samples according to Faraday’s Law
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Atomic relaxation,stability and electronic properties of Mg2Sn(100)surfaces from ab-initio calculations 被引量:1
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作者 Hui Ren Wen-Cheng Hu +6 位作者 De-Jiang Li Xiao-Qin Zeng Xue Yang Xiao-Shu Zeng Xiang-Jie Yang Bolong Huang Yong Liu 《Journal of Magnesium and Alloys》 SCIE EI CAS 2016年第1期62-67,共6页
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
关键词 Magnesium alloy Ab-initio calculation Surface energy Surface stability Electronic properties
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A New Approach to Robust Stability Analysis of Sampled-data Control Systems 被引量:6
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作者 WANGGuang-Xiong LIUYan-Wen HEZhen WANGYong-Li 《自动化学报》 EI CSCD 北大核心 2005年第4期510-515,共6页
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
关键词 采样数据系统 稳定性 获得理论 自动控制
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Comprehensive Analysis Method of Slope Stability Based on the Limit Equilibrium and Finite Element Methods and Its Application
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作者 Yajun Wang Yifeng Li Jinzhou Chen 《Open Journal of Civil Engineering》 2023年第4期555-571,共17页
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
关键词 Slope Body Excavation Mechanical Model Sliding Surface Coefficient of stability calculation Principle Comprehensive Analysis Method
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Structural and electrochemical stabilization enabling high-energy P3-type Cr-based layered oxide cathode for K-ion batteries
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作者 Wonseok Ko Seokjin Lee +7 位作者 Hyunyoung Park Jungmin Kang Jinho Ahn Yongseok Lee Gwangeon Oh Jung-Keun Yoo Jang-Yeon Hwang Jongsoon Kim 《Carbon Energy》 SCIE EI CAS CSCD 2024年第5期81-93,共13页
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
关键词 cathodes first-principles calculations layered-type oxide materials potassium-ion batteries structural stabilization
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Novel Stability Criteria for Sampled-Data Systems With Variable Sampling Periods 被引量:2
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作者 Hanyong Shao Jianrong Zhao Dan Zhang 《IEEE/CAA Journal of Automatica Sinica》 EI CSCD 2020年第1期257-262,共6页
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
关键词 Lyapunov functional sampled-data systems sampling-interval-dependent stability
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Reliability analysis method for slope stability based on sample weight
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作者 Zhi-gang YANG Tong-chun LI Miao-lin DAI 《Water Science and Engineering》 EI CAS 2009年第3期78-86,共9页
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
关键词 reliability analysis slope stability sample weight coefficient T-DISTRIBUTION Bayes formula
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First-Principles Calculations of the Quantum Size Effects on the Stability and Reactivity of Ultrathin Ru (0001) Films
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作者 武明义 贾瑜 孙强 《Chinese Physics Letters》 SCIE CAS CSCD 2015年第6期131-135,共5页
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
关键词 First-Principles calculations of the Quantum Size Effects on the stability and Reactivity of Ultrathin Ru Pt FILMS
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Magnetism and Stability of Diluted Magnetic Semiconductor (Ga_(1-x)Fe_x)As 被引量:1
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作者 危书义 闫玉丽 +2 位作者 王天兴 夏从新 汪建广 《Journal of Semiconductors》 EI CAS CSCD 北大核心 2004年第12期1586-1590,共5页
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
关键词 diluted magnetic semiconductor electronic band calculation MAGNETISM stability
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微阵列癌症数据误标记样本和异常样本识别的广义CL-stability算法
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作者 周柚 张琛 +2 位作者 吴春国 时小虎 梁艳春 《吉林大学学报(理学版)》 CAS CSCD 北大核心 2008年第3期509-511,共3页
针对微阵列癌症数据的特点,提出一种能识别数据集中误标记样本和异常样本的广义CL-stability算法.该算法以CL-stability为基本算子,通过样本的全局稳定性识别误标记样本或异常样本.实验结果表明,广义CL-stability算法对于识别微阵列癌... 针对微阵列癌症数据的特点,提出一种能识别数据集中误标记样本和异常样本的广义CL-stability算法.该算法以CL-stability为基本算子,通过样本的全局稳定性识别误标记样本或异常样本.实验结果表明,广义CL-stability算法对于识别微阵列癌症数据中的误标记样本优于已有算法,并能给出区分误标记样本和异常样本的信息. 展开更多
关键词 误标记样本识别 异常样本识别 微阵列 广义CL—stability算法
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First Principles Investigation of Electronic Property and High Pressure Phase Stability of SrnN
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作者 郝爱民 白静 +1 位作者 罗绍华 齐西伟 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2016年第2期219-222,I0001,I0002,共6页
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
关键词 constants First principles calculation Electronic property Phase stability ELASTIC
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Phase stability,electronic,elastic and thermodynamic properties of Al-RE intermetallics in Mg-Al-RE alloy:A first principles study 被引量:8
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作者 H.L.Chen L.Lin +1 位作者 P.L.Mao Z.Liu 《Journal of Magnesium and Alloys》 SCIE EI CAS 2015年第3期197-202,共6页
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
关键词 First-principles calculation Phase stability Electronic structure Elastic properties Thermodynamic properties
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Limit equilibrium stability analysis of slopes under external loads 被引量:4
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作者 DENG Dong-ping ZHAO Lian-heng LI Liang 《Journal of Central South University》 SCIE EI CAS CSCD 2016年第9期2382-2396,共15页
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
关键词 slope stability calculation mode of external load distribution pattern of external load limit equilibrium slip surface factor of safety (FOS)
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Chemial Bond and Stability of Adsorption of [Au(AsS_3)]^(2-)on the Surface of Kaolinite 被引量:1
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作者 闵新民 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS 2004年第1期5-8,共4页
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
关键词 kaolinite-[Au(AsS 3)] 2- structure chemical bond stability quantum chemistry calculation
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Studies on the Stability of On-top Al_(13)I_n^m(n=1~12,m=–1,0,+1) Clusters 被引量:1
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作者 杨峰 彭平 +1 位作者 李贵发 韩绍昌 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2007年第1期84-90,共7页
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
关键词 Al13In^m dusters structural stability first-principles calculation
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Comprehensive first-principles studies on phase stability of copper-based halide perovskite derivatives A_lCu_mX_n(A = Rb and Cs;X = Cl, Br, and I) 被引量:1
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作者 Zhongti Sun Xiwen Chen Wanjian Yin 《Journal of Semiconductors》 EI CAS CSCD 2020年第5期60-70,共11页
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
关键词 FIRST-PRINCIPLES calculations COPPER-BASED HALIDE perovskite stability phase DIAGRAM
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Global instability index as a crystallographic stability descriptor of halide and chalcogenide perovskites 被引量:1
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作者 Weiqiang Feng Ruoting Zhao +4 位作者 Xiaoyu Wang Bangyu Xing Yilin Zhang Xin He Lijun Zhang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2022年第7期1-8,I0001,共9页
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
关键词 Organometal halide perovskites stability Optoelectronics Global instability index First-principles calculations
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