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MetaPINNs:Predicting soliton and rogue wave of nonlinear PDEs via the improved physics-informed neural networks based on meta-learned optimization
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作者 郭亚楠 曹小群 +1 位作者 宋君强 冷洪泽 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第2期96-107,共12页
Efficiently solving partial differential equations(PDEs)is a long-standing challenge in mathematics and physics research.In recent years,the rapid development of artificial intelligence technology has brought deep lea... Efficiently solving partial differential equations(PDEs)is a long-standing challenge in mathematics and physics research.In recent years,the rapid development of artificial intelligence technology has brought deep learning-based methods to the forefront of research on numerical methods for partial differential equations.Among them,physics-informed neural networks(PINNs)are a new class of deep learning methods that show great potential in solving PDEs and predicting complex physical phenomena.In the field of nonlinear science,solitary waves and rogue waves have been important research topics.In this paper,we propose an improved PINN that enhances the physical constraints of the neural network model by adding gradient information constraints.In addition,we employ meta-learning optimization to speed up the training process.We apply the improved PINNs to the numerical simulation and prediction of solitary and rogue waves.We evaluate the accuracy of the prediction results by error analysis.The experimental results show that the improved PINNs can make more accurate predictions in less time than that of the original PINNs. 展开更多
关键词 physics-informed neural networks gradient-enhanced loss function meta-learned optimization nonlinear science
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Application of the optimal Latin hypercube design and radial basis function network to collaborative optimization 被引量:16
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作者 ZHAO Min CUI Wei-cheng 《Journal of Marine Science and Application》 2007年第3期24-32,共9页
Improving the efficiency of ship optimization is crucial for modem ship design. Compared with traditional methods, multidisciplinary design optimization (MDO) is a more promising approach. For this reason, Collabora... Improving the efficiency of ship optimization is crucial for modem ship design. Compared with traditional methods, multidisciplinary design optimization (MDO) is a more promising approach. For this reason, Collaborative Optimization (CO) is discussed and analyzed in this paper. As one of the most frequently applied MDO methods, CO promotes autonomy of disciplines while providing a coordinating mechanism guaranteeing progress toward an optimum and maintaining interdisciplinary compatibility. However, there are some difficulties in applying the conventional CO method, such as difficulties in choosing an initial point and tremendous computational requirements. For the purpose of overcoming these problems, optimal Latin hypercube design and Radial basis function network were applied to CO. Optimal Latin hypercube design is a modified Latin Hypercube design. Radial basis function network approximates the optimization model, and is updated during the optimization process to improve accuracy. It is shown by examples that the computing efficiency and robustness of this CO method are higher than with the conventional CO method. 展开更多
关键词 multidisciplinary design optimization (MDO) collaborative optimization (CO) optimal Latin hypercube design radial basis function network APPROXIMATION
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Estimation of the unfrozen water content of saturated sandstones by ultrasonic velocity 被引量:3
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作者 Shibing Huang Fei Liu +1 位作者 Gang Liu Shilin Yu 《International Journal of Mining Science and Technology》 SCIE EI CAS CSCD 2023年第6期733-746,共14页
The unfrozen water content(UWC)of rocks at low temperature is an important index for evaluating the stability of the rock engineering in cold regions and artificial freezing engineering.This study addresses a new meth... The unfrozen water content(UWC)of rocks at low temperature is an important index for evaluating the stability of the rock engineering in cold regions and artificial freezing engineering.This study addresses a new method to estimate the UWC of saturated sandstones at low temperature by using the ultrasonic velocity.Ultrasonic velocity variations can be divided into the normal temperature stage(20 to 0℃),quick phase transition stage(0 to-5℃)and slow phase transition stage(-5 to-25℃).Most increment of ultrasonic velocity is completed in the quick phase transition stage and then turns to be almost a constant in the slow phase transition stage.In addition,the UWC is also measured by using nuclear magnetic resonance(NMR)technology.It is validated that the ultrasonic velocity and UWC have a similar change law against freezing and thawing temperatures.The WE(weighted equation)model is appropriate to estimate the UWC of saturated sandstones,in which the parameters have been accurately determined rather than by data fitting.In addition,a linear relationship between UWC and ultrasonic velocity is built based on pore ice crystallization theory.It is evidenced that this linear function can be adopted to estimate the UWC at any freezing temperature by using P-wave velocity,which is simple,practical,and accurate enough compared with the WE model. 展开更多
关键词 Ultrasonic velocity Freeze-thaw cycles Unfrozen water content Prediction function Hysteresis effect
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Thermal Behavior,Sensitivity,Detonation Velocity and Pressure of a Nitrogen-Rich Compound
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作者 Zhiyue Han Yupeng Zhang +3 位作者 Zhiming Du Zengyi Li Yuezhen Yang Qian Yao 《Journal of Beijing Institute of Technology》 EI CAS 2017年第3期311-317,共7页
The nitrogen content of tetrazolo triazines is 68.9%.In this paper,tetrazolotriazines was synthetized.The TG-DSC test indicated its decomposition process in detail.The non-isothermal kinetic parameters were speculated... The nitrogen content of tetrazolo triazines is 68.9%.In this paper,tetrazolotriazines was synthetized.The TG-DSC test indicated its decomposition process in detail.The non-isothermal kinetic parameters were speculated by Kissinger and Ozawa methods.It revealed the mechanism function of thermal decomposition.The impact and friction sensitivity were tested.The detonation pressure and velocity were calculated.It has a wide range of potential applications as a kind of energetic material. 展开更多
关键词 nitrogen-rich compounds thermal analysis activation energy mechanism function detonation pressure and velocity
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CO_(2) emission control in new CM car-following model with feedback control of the optimal estimation of velocity difference under V2X environment
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作者 Guang-Han Peng Rui Tang +2 位作者 Hua Kuang Hui-Li Tan Tao Chen 《Chinese Physics B》 SCIE EI CAS CSCD 2021年第10期705-710,共6页
A new coupled map car-following model in this paper is proposed by considering the influence of the difference of the estimated optimal speed based on the coupled map(CM)car-following model under V2X environment.The s... A new coupled map car-following model in this paper is proposed by considering the influence of the difference of the estimated optimal speed based on the coupled map(CM)car-following model under V2X environment.The stability of the new model is analyzed by applying the control theory,and the conditions are obtained for the stability of the traffic system.And the two scenes of vehicle stopping once and four times have been simulated.The simulation results show that the control term considered with optimal estimation of speed difference can effectively improve the stability of vehicle running and reduce CO_(2) emissions in the CM car-following model. 展开更多
关键词 traffic flow optimal velocity model numerical simulation
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基于分段Knothe时间函数的开采沉陷预计模型优化及应用 被引量:2
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作者 苗伟 安士凯 +3 位作者 徐燕飞 薛博 赵得荣 李浩 《金属矿山》 CAS 北大核心 2024年第6期153-158,共6页
淮南矿区煤层埋深达800~1200 m,开采影响传播时间长,在使用原始分段Knothe时间函数模型预计该地区地表沉陷动态过程时,存在的不足为:预计的地表沉陷无启动阶段,下沉速度达到最大时对应的地表沉陷值并不等于最大下沉值的1/2,时间因素影... 淮南矿区煤层埋深达800~1200 m,开采影响传播时间长,在使用原始分段Knothe时间函数模型预计该地区地表沉陷动态过程时,存在的不足为:预计的地表沉陷无启动阶段,下沉速度达到最大时对应的地表沉陷值并不等于最大下沉值的1/2,时间因素影响系数(c)以及地面点最大下沉速度对应的时刻(τ)无法实现自适应取值。通过理论研究以及资料分析,应用地表沉陷启动时间t_(0)以及修正模型对Knothe时间函数模型进行优化,并结合淮南矿区地质特征以及概率积分模型相关理论构建了c、τ求解模型,提出了适合淮南厚冲积层矿区的分段Knothe时间函数优化模型。以淮南某矿1613(3)工作面为例,采用所提优化Knothe时间函数模型、原始分段Knothe时间函数模型、分段Knothe时间函数模型分别进行了地表沉陷预测。结果表明:以地表点的实测值作为参考,所提出的优化模型在预计地表形变时,预计标准差为295.8 mm,总体精度较原始分段Knothe时间函数提高了49%,较分段Knothe时间函数提高了53%,证明了所提优化模型的优异性。 展开更多
关键词 开采沉陷 Knothe 时间函数 动态预计 模型优化 沉陷速度
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OPTIMAL CONVERGENCE RATES OF LANDAU EQUATION WITH EXTERNAL FORCING IN THE WHOLE SPACE 被引量:6
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作者 杨彤 喻洪俊 《Acta Mathematica Scientia》 SCIE CSCD 2009年第4期1035-1062,共28页
In this paper, we combine the method of constructing the compensating function introduced by Kawashima and the standard energy method for the study on the Landau equation with external forcing. Both the global existen... In this paper, we combine the method of constructing the compensating function introduced by Kawashima and the standard energy method for the study on the Landau equation with external forcing. Both the global existence of solutions near the time asymptotic states which are local Maxwellians and the optimal convergence rates are obtained. The method used here has its own advantage for this kind of studies because it does not involve the spectrum analysis of the corresponding linearized operator. 展开更多
关键词 compensating function energy method Landau equation optimal convergence rates
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OPTIMALITY CONDITIONS AND DUALITY RESULTS FOR NONSMOOTH VECTOR OPTIMIZATION PROBLEMS WITH THE MULTIPLE INTERVAL-VALUED OBJECTIVE FUNCTION 被引量:4
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作者 Tadeusz ANTCZAK 《Acta Mathematica Scientia》 SCIE CSCD 2017年第4期1133-1150,共18页
In this paper, both Fritz John and Karush-Kuhn-Tucker necessary optimality conditions are established for a (weakly) LU-efficient solution in the considered nonsmooth multiobjective programming problem with the mult... In this paper, both Fritz John and Karush-Kuhn-Tucker necessary optimality conditions are established for a (weakly) LU-efficient solution in the considered nonsmooth multiobjective programming problem with the multiple interval-objective function. Further, the sufficient optimality conditions for a (weakly) LU-efficient solution and several duality results in Mond-Weir sense are proved under assumptions that the functions constituting the considered nondifferentiable multiobjective programming problem with the multiple interval- objective function are convex. 展开更多
关键词 nonsmooth multiobjective programming problem with the multiple interval- objective function Fritz John necessary optimality conditions Karush-Kuhn- Tucker necessary optimality conditions (weakly) LU-efficient solution Mond- Weir duality
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Selection of optimal land uses for the reclamation of surface mines by using evolutionary algorithms 被引量:2
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作者 Palogos Ioannis Galetakis Michael +1 位作者 Roumpos Christos Pavloudakis Francis 《International Journal of Mining Science and Technology》 SCIE EI CSCD 2017年第3期491-498,共8页
A methodology for the selection of the optimal land uses of the reclamation of mined areas is proposed. It takes into consideration several multi-nature criteria and constraints, including spatial constrains related t... A methodology for the selection of the optimal land uses of the reclamation of mined areas is proposed. It takes into consideration several multi-nature criteria and constraints, including spatial constrains related to the permissible land uses in certain parts of the mined area. The methodology combines desirability functions and evolution searching algorithms for selection of the optimal reclamation scheme. Its application for the reclamation planning of the Amynteon lignite surface mine in Greece indicated that it handles effectively spatial and non-spatial constraints and incorporates easily the decision-makers preferences regarding the reclamation strategy in the optimization procedure. 展开更多
关键词 RECLAMATION Land uses OPTIMIZATION Evolutionary algorithms Desirability functions
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Re-adhesion control strategy based on the optimal slip velocity seeking method 被引量:5
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作者 Caglar Uyulan Metin Gokasan Seta Bogosyan 《Journal of Modern Transportation》 2018年第1期36-48,共13页
In the railway industry, re-adhesion control plays an important role in attenuating the slip occurrence due to the low adhesion condition in the wheel-rail inter- action. Braking and traction forces depend on the norm... In the railway industry, re-adhesion control plays an important role in attenuating the slip occurrence due to the low adhesion condition in the wheel-rail inter- action. Braking and traction forces depend on the normal force and adhesion coefficient at the wheel-rail contact area. Due to the restrictions on controlling normal force, the only way to increase the tractive or braking effect is to maximize the adhesion coefficient. Through efficient uti- lization of adhesion, it is also possible to avoid wheel-rail wear and minimize the energy consumption. The adhesion between wheel and rail is a highly nonlinear function of many parameters like environmental conditions, railway vehicle speed and slip velocity. To estimate these unknown parameters accurately is a very hard and competitive challenge. The robust adaptive control strategy presented in this paper is not only able to suppress the wheel slip in time, but also maximize the adhesion utilization perfor- mance after re-adhesion process even if the wheel-rail contact mechanism exhibits significant adhesion uncer- tainties and/or nonlinearities. Using an optimal slip velocity seeking algorithm, the proposed strategy provides a satisfactory slip velocity tracking ability, which was demonstrated able to realize the desired slip velocity without experiencing any instability problem. The control torque of the traction motor was regulated continuously to drive the railway vehicle in the neighborhood of the opti- mal adhesion point and guarantee the best traction capacity after re-adhesion process by making the railway vehicle operate away from the unstable region. The results obtained from the adaptive approach based on the second- order sliding mode observer have been confirmed through theoretical analysis and numerical simulation conducted in MATLAB and Simulink with a full traction model under various wheel-rail conditions. 展开更多
关键词 Re-adhesion control Traction system dynamicmodel Optimal slip velocity estimation
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Quantum control based on three forms of Lyapunov functions
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作者 俞国慧 杨洪礼 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第4期216-222,共7页
This paper introduces the quantum control of Lyapunov functions based on the state distance, the mean of imaginary quantities and state errors.In this paper, the specific control laws under the three forms are given.S... This paper introduces the quantum control of Lyapunov functions based on the state distance, the mean of imaginary quantities and state errors.In this paper, the specific control laws under the three forms are given.Stability is analyzed by the La Salle invariance principle and the numerical simulation is carried out in a 2D test system.The calculation process for the Lyapunov function is based on a combination of the average of virtual mechanical quantities, the particle swarm algorithm and a simulated annealing algorithm.Finally, a unified form of the control laws under the three forms is given. 展开更多
关键词 quantum system Lyapunov function particle swarm optimization simulated annealing algorithms quantum control
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A Probing Model of Secret Key Generation Based on Channel Autocorrelation Function
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作者 Xia Enjun Hu Binjie Shen Qiaoqiao 《China Communications》 SCIE CSCD 2024年第6期163-175,共13页
Secret key generation(SKG)is a promising solution to the problem of wireless communications security.As the first step of SKG,channel probing affects it significantly.Although there have been some probing schemes,ther... Secret key generation(SKG)is a promising solution to the problem of wireless communications security.As the first step of SKG,channel probing affects it significantly.Although there have been some probing schemes,there is a lack of research on the optimization of the probing process.This study investigates how to optimize correlated parameters to maximize the SKG rate(SKGR)in the time-division duplex(TDD)mode.First,we build a probing model which includes the effects of transmitting power,the probing period,and the dimension of sample vectors.Based on the model,the analytical expression of the SKGR is given.Next,we formulate an optimization problem for maximizing the SKGR and give an algorithm to solve it.We conclude the SKGR monotonically increases as the transmitting power increases.Relevant mathematical proofs are given in this study.From the simulation results,increasing appropriately the probing period and the dimension of the sample vector could increase the SKGR dramatically compared to a yardstick,which indicates the importance of optimizing the parameters related to the channel probing phase. 展开更多
关键词 channel autocorrelation function channel probing optimization problem physical layer security secret key generation
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The Optimal Conditions of the Linear Fractional Programming Problem with Constraint 被引量:1
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作者 SUN Jian-she YE Liu-qing 《Chinese Quarterly Journal of Mathematics》 CSCD 北大核心 2006年第4期553-556,共4页
In this article,the authors discuss the optimal conditions of the linear fractionalprogramming problem and prove that a locally optional solution is a globally optional solution and the locally optimal solution can be... In this article,the authors discuss the optimal conditions of the linear fractionalprogramming problem and prove that a locally optional solution is a globally optional solution and the locally optimal solution can be attained at a basic feasible solution withconstraint condition. 展开更多
关键词 linear fractional programming problem pseudo-convex function optimal solution CONSTRAINT
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Probing structural and electronic properties of divalent metal Mg_(n+1) and SrMgn (n=2–12) clusters and their anions 被引量:1
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作者 Song-Guo Xi Qing-Yang Li +5 位作者 Yan-Fei Hu Yu-Quan Yuan Ya-Ru Zhao Jun-Jie Yuan Meng-Chun Li Yu-Jie Yang 《Chinese Physics B》 SCIE EI CAS CSCD 2022年第1期465-471,共7页
Divalent metal clusters have received great attention due to the interesting size-induced nonmetal-to-metal transition and fascinating properties dependent on cluster size,shape,and doping.In this work,the combination... Divalent metal clusters have received great attention due to the interesting size-induced nonmetal-to-metal transition and fascinating properties dependent on cluster size,shape,and doping.In this work,the combination of the CALYPSO code and density functional theory(DFT)optimization is employed to explore the structural properties of neutral and anionic Mg_(n+1) and SrMgn(n=2-12)clusters.The results exhibit that as the atomic number of Mg increases,Sr atoms are more likely to replace Mg atoms located in the skeleton convex cap.By analyzing the binding energy,second-order energy difference and the charge transfer,it can be found the SrMg9 cluster with tower framework presents outstanding stability in a studied size range.Further,bonding characteristic analysis reveals that the stability of SrMg9 can be improved due to the strong s-p interaction among the atomic orbitals of Sr and Mg atoms. 展开更多
关键词 SrMgn(n=2-12)clusters CALYPSO code density functional theory(DFT)optimization
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Theoretical study of an energetic material di-1H-1,3,4-triazole derivatives 被引量:3
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作者 Hua ZHOU Zhong-liang MA +1 位作者 Jian-long WANG Dong WANG 《Defence Technology(防务技术)》 SCIE EI CAS 2014年第4期384-392,共9页
Computations by density functional theory(DFT) method are performed on a series of di-1H-1,3,4-triazole derivatives with different substituents and linkages. The heat of formation(HOF) is predicted by the designed iso... Computations by density functional theory(DFT) method are performed on a series of di-1H-1,3,4-triazole derivatives with different substituents and linkages. The heat of formation(HOF) is predicted by the designed isodesmic reactions. The predicted results reveal that eN 3and eN ]Ne groups are effective structural units for increasing the HOF values of the di-1H-1,3,4-triazole derivatives. The HOMOe LUMO gap is affected by the substituents and linkage groups. Detonation performance is evaluated using the Kamlete Jacobs approach based on the calculated density and HOF. The results indicate that e NO2, e NF2, e NHe, e NHe NHe and e N]Ne groups are helpful for enhancing the detonation properties of di-1H-1,3,4-triazole derivatives. The bond dissociation energy and bond order of the weakest bonds are analyzed to investigate their stability. It is observed that the eC H2 e, e CH2 e CH2e and e CH]CHe groups are effective structural units for improving the stabilities of these derivatives. Considering the detonation performance and the stability, five compounds are screened as the potential candidates for high energy density materials. 展开更多
关键词 三唑衍生物 密度泛函理论 高能量密度材料 连接基团 物质 活力 爆轰性能 结构单元
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THE CHARACTERIZATION OF EFFICIENCY AND SADDLE POINT CRITERIA FOR MULTIOBJECTIVE OPTIMIZATION PROBLEM WITH VANISHING CONSTRAINTS
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作者 Anurag JAYSWAL Vivek SINGH 《Acta Mathematica Scientia》 SCIE CSCD 2019年第2期382-394,共13页
In this article, we focus to study about modified objective function approach for multiobjective optimization problem with vanishing constraints. An equivalent η-approximated multiobjective optimization problem is co... In this article, we focus to study about modified objective function approach for multiobjective optimization problem with vanishing constraints. An equivalent η-approximated multiobjective optimization problem is constructed by a modification of the objective function in the original considered optimization problem. Furthermore, we discuss saddle point criteria for the aforesaid problem. Moreover, we present some examples to verify the established results. 展开更多
关键词 MULTIOBJECTIVE optimization problem with VANISHING CONSTRAINTS efficient solution INVEXITY η-Lagrange function SADDLE point
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Configuration of propagator method for calculation of electron velocity distribution function in gas under crossed electric and magnetic fields
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作者 Hirotake SUGAWARA 《Plasma Science and Technology》 SCIE EI CAS CSCD 2019年第9期1-18,共18页
This paper presents a self-contained description on the configuration of propagator method(PM)to calculate the electron velocity distribution function(EVDF) of electron swarms in gases under DC electric and magnetic f... This paper presents a self-contained description on the configuration of propagator method(PM)to calculate the electron velocity distribution function(EVDF) of electron swarms in gases under DC electric and magnetic fields crossed at a right angle. Velocity space is divided into cells with respect to three polar coordinates v,θ and f. The number of electrons in each cell is stored in three-dimensional arrays. The changes of electron velocity due to acceleration by the electric and magnetic fields and scattering by gas molecules are treated as intercellular electron transfers on the basis of the Boltzmann equation and are represented using operators called the propagators or Green’s functions. The collision propagator, assuming isotropic scattering, is basically unchanged from conventional PMs performed under electric fields without magnetic fields. On the other hand, the acceleration propagator is customized for rotational acceleration under the action of the Lorentz force. The acceleration propagator specific to the present cell configuration is analytically derived. The mean electron energy and average electron velocity vector in a model gas and SF6 were derived from the EVDF as a demonstration of the PM under the Hall deflection and they were in a fine agreement with those obtained by Monte Carlo simulations. A strategy for fast relaxation is discussed, and extension of the PM for the EVDF under AC electric and DC/AC magnetic fields is outlined as well. 展开更多
关键词 PROPAGATOR method ELECTRON velocity distribution function ELECTRON transport COEFFICIENTS CROSSED electric and magnetic fields MAGNETIZED plasma BOLTZMANN equation
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The effect of positive/negative ion on the dust grain charging process in a Vasyliunas-Cairns (VC)-distributed dusty plasma system
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作者 N AHMAD A A ABID +2 位作者 Y AL-HADEETHI M N S QURESHI Saqib REHMAN 《Plasma Science and Technology》 SCIE EI CAS CSCD 2019年第6期58-62,共5页
Charging mechanism of dust particles has been considered as a growing research area in dusty plasma physics because of its exciting results.In this paper,we consider a low-temperature non-equilibrium multispecies plas... Charging mechanism of dust particles has been considered as a growing research area in dusty plasma physics because of its exciting results.In this paper,we consider a low-temperature non-equilibrium multispecies plasma model,which consists of Vasyliunas-Caims (VC) distributed electrons,negative/positive streaming ions,and negatively-charged dust grains to explain the charging mechanism of dust grains.The main theme of this work is to derive expressions of currents for negatively-charged dust grains (considering an equilibrium state position) in the plasma environment comprised of electrons and positive/negative streaming ions using the VC distribution function.Our proposed model shows that the dust grain surface potential is significantly affected by different plasma parameters such as the negative ion streaming velocity (Sn),positive ion streaming velocity (Si),spectral indices of VC distribution,negative ion charging state (Zn),positive ion charging state (Zi),and negative ion number density (ρ). 展开更多
关键词 DUST GRAIN surface potential vasyliunas-cairns power LAW velocity distribution function multi species plasma
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Application of Epistemic Utility Theory to Satisfactory Optimization
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作者 马淑霞 金炜东 《Journal of Southwest Jiaotong University(English Edition)》 2010年第2期171-176,共6页
Satisficing control remains an important concept in decision making. In this paper, a new epistemic utility satisficing control theory is proposed for a new model of complex CMMO ( constrained multi-objective multi d... Satisficing control remains an important concept in decision making. In this paper, a new epistemic utility satisficing control theory is proposed for a new model of complex CMMO ( constrained multi-objective multi degree-of-freedom optimization) system. As well, an epistemic utility function is developed and used to adjust the feasible region of soft constraints. The theory proved in this paper indicates that the utility function not only expresses the subjectivity of the original satisfactory-degree function, but also takes the cost of searching for a solution into account. Thus, the satisfactory-degree function can be adjusted and its rationality can be validated. This theory contributes an analytical method to the inverse satisfactory optimization problem. The findings indicate that this theory has good convergence and outcomes desired for satisfactory-degree functions. 展开更多
关键词 OPTIMIZATION Epistemic utility theory Satisfactory solution Satisfactory-degree function
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A theoretical study on chemical ordering of 38-atom trimetallic Pd-Ag-Pt nanoalloys
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作者 Songül Taran Ali Kemal Garip Haydar Arslan 《Chinese Physics B》 SCIE EI CAS CSCD 2020年第7期548-554,共7页
In this study,truncated octahedron(TO)structure is selected for further analysis and we focus on 38-atom Pd-Pt-Ag trimetallic nanoalloys.The best chemical ordering structures of PdnAg32-nPt6 trimetallic nanoalloys are... In this study,truncated octahedron(TO)structure is selected for further analysis and we focus on 38-atom Pd-Pt-Ag trimetallic nanoalloys.The best chemical ordering structures of PdnAg32-nPt6 trimetallic nanoalloys are obtained at Gupta level.The structures with the lowest energy at Gupta level are then re-optimized by density functional theory(DFT)relaxations and DFT results confirm the Gupta level calculations with small shifts on bond lengths indicating TO structure is favorable for 38-atom of PdnAg32-nPt6 trimetallic nanoalloys.The DFT excess energy analysis shows that Pd8Ag24Pt6 composition has the lowest excess energy value in common with excess energy analysis at Gupta level.In Pd8Ag24Pt6 composition,eight Pd atoms are central sites of 8(111)hexagonal facets of TO,24 Ag atoms locate on surface,and 6 Pt atoms locate at the core of the structure.It is also obtained that all of the compositions except Pd18Ag14Pt6 and Pd20Ag12Pt6 exhibit a octahedral Pt core.Besides,it is observed that there is a clear tendency for Ag atoms to segregate to the surface and also Pt atoms prefer to locate at core due to order parameter(R)variations. 展开更多
关键词 NANOALLOYS chemical ordering optimization density functional theory(DFT)
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