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Insights into crystal growth and morphology evolution mechanism of multi-component carbide:Experiments and first-principles calculations 认领 引用 被引量：1
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作者 Yong Fan Yuyao Chen +7 位作者 Jin Wang Lei Gu Kaixuan Zhou Yuanyuan Gong Wei Liu Yonghao Zhao Xiangfa Liu Jinfeng Nie 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2026年第1期27-34,共8页
Multi-component transition metal carbides(MTMCs)have garnered significant attention for their out-standing high-temperature stability and versatile properties,which make them ideal candidates for a wide range of indus... Multi-component transition metal carbides(MTMCs)have garnered significant attention for their out-standing high-temperature stability and versatile properties,which make them ideal candidates for a wide range of industrial applications.However,the underlying mechanisms governing the crystal growth and morphological evolution of MTMCs remain poorly understood,hindering the design of materials with tailored characteristics.In this paper,we employ an in-situ liquid-solid reaction method to synthesize(HfTaZrNbTi)C MTMC powders and explore their crystal growth and morphology evolution.The synthesized(TiZrHfNbTa)C powders exhibit two distinct morphologies:cubic,primarily composed of Ti,Hf,Ta,and Zr with a small amount of Nb,and octahedral,rich in Ti and Ta with minor amounts of Hf,Nb,and Zr.First-principles calculations show that the surface energy of the(100)plane is lower than the(111)plane,leading to the formation of the cubic morphology.The octahedral morphology forms due to decreased mixing entropy and higher theoretical density compared to cubic particles.Our findings provide valuable insights into the crystal growth and morphology evolution mechanisms of high-entropy ceramics,contributing to the rational design of MTMCs with engineered crystal structures for diverse structural and functional applications. 展开更多
关键词 Multi-component carbide First-principles calculations Crystal growth Morphology evolution mechanism
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Ab initio calculations of isomers in nuclei near the magic number N=50 认领 引用 被引量：1
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作者 S Q Fan Q Yuan +3 位作者 R Z Hu S L Jin J H Hou F R Xu 《Communications in Theoretical Physics》 SCIE CAS CSCD 2026年第2期44-52,共9页
The study of nuclear isomers can deepen our understanding of nuclear structure and astrophysics.In this work,we have performed the ab initio calculations of isomers in the N=49 isotones.With a chiral two-plus three-nu... The study of nuclear isomers can deepen our understanding of nuclear structure and astrophysics.In this work,we have performed the ab initio calculations of isomers in the N=49 isotones.With a chiral two-plus three-nucleon force,the valence-space effective Hamiltonian was derived using the ab initio many-body perturbation theory named Q-box folded diagrams.The effective operators of electromagnetic operators and β-decay were obtained using ■-box folded diagrams.With the effective Hamiltonian and operators,we studied the properties of the isomers,gaining a microscopic understanding of the single-particle behaviour of the isomers which we are interested in,showing the reliability of the ab initio calculations. 展开更多
关键词 Ab initio calculations isomerism chiral two-plus three-nucleon force beta decay electromagnetic transitions
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Relativistic many-body calculations of multipole(E1,M1,E2,M2)transition properties in Al Ⅱ 认领 引用
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作者 Yuan-Fei Wei Zhi-Ming Tang +3 位作者 Xue-Ren Huang Ming-Lu Bu Xin-Ye Xu Yi-Yu Cai 《Chinese Physics B》 SCIE EI CAS CSCD 2026年第7期536-543,共8页
We present systematic relativistic many-body calculations of multipole transition properties for singly charged aluminum ion(AlⅡ)using a method that combines configuration interaction and many-body perturbation theor... We present systematic relativistic many-body calculations of multipole transition properties for singly charged aluminum ion(AlⅡ)using a method that combines configuration interaction and many-body perturbation theory(CI+MBPT).Our calculations cover the 103 lowest energy levels in AlⅡ.For five key low-lying states(3s21S0,3s3p3P0,3s3p3P1,3s3p3P2,and 3s3p1P1),we tabulate the transition wavelengths,reduced matrix elements,transition probabilities,and oscillator strengths for about 400 electric dipole(E1),magnetic dipole(M1),electric quadrupole(E2),and magnetic quadrupole(M2)transitions arising from these levels.Our calculated values agree well with available experimental data and other high-precision theoretical calculations,with typical deviations on the order of 1%.Notably,we report over 80% of these transition lines as previously unreported,significantly expanding the existing spectroscopic database for AlⅡ.These results can serve as a valuable reference resource for ongoing precision quantum metrology as well as astrophysical spectroscopy involving the AlⅡ ion. 展开更多
关键词 AlⅡ multipole transition properties CI+MBPT relativistic many-body calculations atomic structure calculation
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The tensile strain effect on multi-coverage structures of hydrogen adsorption at Pt(111)electrocatalyst surfaces:DFT calculation study 认领 引用
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作者 Qibo Deng Rui Huang +5 位作者 Longhui Wang Cuihua An Bo Yang Jun Xu Junsheng Li Ning Hu 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 2026年第6期182-210,共29页
Understanding the adsorption behavior of hydrogen on catalyst surfaces is critical to a comprehensive analysis of the kinetics of the hydrogen evolution reaction(HER).While strain engineering to enhance single hydroge... Understanding the adsorption behavior of hydrogen on catalyst surfaces is critical to a comprehensive analysis of the kinetics of the hydrogen evolution reaction(HER).While strain engineering to enhance single hydrogen adsorption on catalysts is well-established,the mechanisms governing multiple hydrogen adsorption under strain remain unclear.In this study,we systematically investigate different adsorption structures of multi-coverage hydrogen on the Pt(111)catalyst’s surface by first-principles calculations.We propose two dimensions,“ke”and“kε”,to quantitatively describe the relationship between adsorption energy and d-band center with stress under different coverage levels.The results indicate that the above two values undergo dynamic changes under different coverage levels,proving that there are differences in the effect of stress under different H coverage conditions.Especially under high coverage,stress has a significant enhancement effect on H adsorption.Although the enhancement effect slightly decreases when hydrogen molecules are produced,there is still a significant overall enhancement,effectively suppressing the weakening of the original Pt-H adsorption caused by high coverage.We conducted theoretical verification from the perspectives of changes in adsorption energy and d-band center using these two dimensions,confirming that stress can effectively alter the d-band structure of Pt,optimize its interaction with adsorbed hydrogen,and provide a theoretical basis for further improving the HER performance of Pt catalysts under high current density by applying external stress. 展开更多
关键词 Multi-hydrogen adsorption Electrocapillary coupling Strain engineering First-principles calculation d-band center
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Turning Performance Calculation and Influence Factor Analysis of Underwater Vehicle Based on Fully Coupled Hull-Propeller-Rudder Interaction 认领 引用
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作者 ZHANG Dai-yu LI Yi +2 位作者 HU Fang-fang BAO Chao-ming LIU Qian 《China Ocean Engineering》 SCIE EI CSCD 2026年第1期120-131,共12页
Turning performance represents a critical indicator of underwater vehicle maneuverability and correlates strongly with motion parameters such as rudder angle and propeller speed.This investigation examines the influen... Turning performance represents a critical indicator of underwater vehicle maneuverability and correlates strongly with motion parameters such as rudder angle and propeller speed.This investigation examines the influence of rudder angle and propeller speed on underwater vehicle turning performance.A fully coupled CFD-based hull-propellerrudder model enables high-accuracy computation of turning performance.The propeller modeling utilizes the body force method,while the overlapping mesh technique addresses the relative motion between rudder and hull.To optimize computational efficiency,an optimal Latin hypercube sampling method generates combinations of rudder angle and propeller speed,and a Kriging surrogate model substitutes for resource-intensive CFD simulations.Through application of the improved Sobol’s method,global sensitivity analysis quantitatively evaluates the contributions of rudder angle and propeller speed to turning performance.The analysis reveals that rudder angle substantially impacts turning performance,whereas propeller speed demonstrates comparatively limited influence. 展开更多
关键词 underwater vehicle turning performance calculation global sensitivity analysis overset mesh method
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Estimation of Peierls-Nabarro stress of dislocations by the first-principles calculation in Mg alloys and their effects on plasticity 认领 引用
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作者 Mingdi Yu Jingya Wang +7 位作者 Zhigang Ding Bo Hu Hongwei Xiong Sheng Zhang Zhenfei Jiang Zhihua Dong Tao Ying Xiaoqin Zeng 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2026年第4期143-159,共17页
Poor plasticity is an intrinsic disadvantage of magnesium(Mg)alloys,which limits their wide application at room temperature.Alloying is an accepted method to tune the plastic deformation mode and improve plasticity.Ho... Poor plasticity is an intrinsic disadvantage of magnesium(Mg)alloys,which limits their wide application at room temperature.Alloying is an accepted method to tune the plastic deformation mode and improve plasticity.However,the effect of solute atoms on the activation of different dislocations is still unclear and has rarely been systematically investigated in Mg alloys.In this work,the formulations of Peierls-Nabarro stresses(σp)for edge and screw dislocations along various slip planes in Mg-X(X=Y,Ca,Nd,Zn,Al and Sn)alloys are firstly derivate,as well as the calculation of the parameter K(energy factor)based on the first-principles calculation.The effects of solute atoms on the σp of various types of dislocations are systematically studied.The difference of the σp between the Mg-X alloy and pure Mg,i.e.,△σp,is determined,which is strongly influenced by the solute atoms.The negative △σp reflects the promotion of dislocation activation.The relationship between the △σp of different non-basal dislocations and elongation in eight Mg-X alloys is explored.The simultaneous improvement of the activation of the prismaticand the pyramidaldislocations is discovered,which can be achieved by specific alloying elements.Cooperative activation of the prismaticand the pyramidaldislocations owing to the reduced △σp is shown to closely correlate with the significant increased plasticity of the Mg alloys.These findings advance a novel perspective on alloy design strategies for Mg alloys with improved plasticity. 展开更多
关键词 Mg alloys Peierls-Nabarro stress First-principles calculation Non-basal slip activity Generalized stacking fault energy
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Studying the Electrocatalytic Hydrogen Evolution Reaction Performance of L10-NiM Intermetallic Compounds by DFT Calculation 认领 引用
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作者 Chun Wu Zhiqiang Ma +4 位作者 Lina Dong Xuhui Wang Changsheng Lou Runqing Liu Wenli Pei 《Computers, Materials & Continua》 SCIE EI 2026年第6期814-824,共11页
The intermetallic compounds with modulated electronic structure can provide more catalytically active sites and enhance electrocatalytic performance.In this study,the first-principles calculation method has been emplo... The intermetallic compounds with modulated electronic structure can provide more catalytically active sites and enhance electrocatalytic performance.In this study,the first-principles calculation method has been employed to investigate the potential of L10-NiM(M=Mn,Fe,Co,Cu,Zn,Mo)intermetallic compounds for electrocatalytic hydrogen evolution reaction(HER).Firstly,the L10-NiM present a homogenized charge transfer environment,where the Bader charge difference on the catalyst surface is below 0.13 e,significantly mitigating the locally strong adsorption of adsorbates in Ni.Additionally,the L10-NiM also fine-tunes the antibonding orbital interactions with adsorbates,facilitating both water dissociation and proton reduction.Furthermore,the L10-NiCu exhibits better HER electrocatalytic activity,with a water dissociation energy barrier of 0.49 eV and a Gibbs free energy of hydrogen adsorption of−0.524 eV.A scaling relationship analysis reveals a good linear correlation between HER activity and adsorption descriptors across the investigated L10-NiM intermetallic compounds,providing a theoretical foundation for the development of low-cost catalysts. 展开更多
关键词 Intermetallic compound L10-phase Ni-based alloys HER first-principles calculations
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Development and verification of a Monte Carlo dose calculation program“MagicDose”for boron neutron capture therapy 认领 引用
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作者 Ai‑Kou Sun Zhen‑Ping Chen +9 位作者 Ke‑Kun Gao Lin Zhu Cheng‑Wei Liu Zhi‑Qiang Wu Chao Yang Tong Liu Song Wang Zi‑Zhu Zhang Yi‑Zheng Chong Tao Yu 《Nuclear Science and Techniques》 SCIE EI CAS CSCD 2026年第8期16-37,共22页
Dose calculation is the foundation of boron neutron capture therapy(BNCT).MagicDose,a dose calculation program for the BNCT treatment planning system,is developed based on the Monte Carlo method.First,the voxel phanto... Dose calculation is the foundation of boron neutron capture therapy(BNCT).MagicDose,a dose calculation program for the BNCT treatment planning system,is developed based on the Monte Carlo method.First,the voxel phantom of the modified Snyder head with 16 and 8 mm is constructed,and the results from MagicDose and MCNP are presented as two-dimensional coordinate points(Xn,Yn),comparing their relationship relative to the y=x linear function,while analyzing their respective calculation time.A modified Snyder head phantom with a tumor at three different spatial resolutions of 16,8,and 1 mm was constructed,and the depth-dose rate curves and spatial distribution maps are analyzed.Finally,the patients’head CT data were used for the application.The results indicate that the calculations from MagicDose and MCNP exhibit high consistency and demonstrate that MagicDose offers superior computational efficiency compared to MCNP,with improvements of approximately 31.24%and 28.65%at spatial resolutions of 16 and 8 mm,respectively.As the spatial resolution increased,the variability in the dose rate results decreased.The voxel size and number of threads are both inversely proportional to the calculation time.For the CT model,a voxel phantom with a spatial resolution of 1 mm×1 mm×1 mm is successfully constructed.The calculation results showed that the boron dose rate contribution significantly exceeds that of the other dose components,with the spatial distribution of the total relative biological effect dose rate clearly delineating the boundaries between the high-and low-dose rate regions.The above results verify the correctness of MagicDose,which also provides a reference for optimizing the design of voxel phantoms for clinical treatment. 展开更多
关键词 Boron neutron capture therapy(BNCT) Monte Carlo Dose calculation MCNP Voxel phantom Spatial resolution
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A new method for fluid saturation calculation in low resistivity oil reservoirs with nuclear magnetic resonance-constrained triple-water resistivity model 认领 引用
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作者 Xue-Juan Zhu Shao-Gui Deng +2 位作者 Yi-Ren Fan Xin-Min Ge Zhou-Tuo Wei 《Petroleum Science》 SCIE EI CAS CSCD 2026年第4期1817-1828,共12页
To address the evaluation difficulty of hydrocarbon saturation in low resistivity reservoirs,an innovative method for calculating oil saturation is proposed using a nuclear magnetic resonance(NMR)-constrained triple-w... To address the evaluation difficulty of hydrocarbon saturation in low resistivity reservoirs,an innovative method for calculating oil saturation is proposed using a nuclear magnetic resonance(NMR)-constrained triple-water resistivity model.This model explicitly distinguishes three conductive water phases:movable water,capillary-bound water,and clay-bound water.Resistivity response equations are established for both water-saturated and hydrocarbon-bearing rocks.A cooperative inversion framework is proposed based on NMR and conventional logging data,incorporating high-precision NMRderived parameters as constraints during conventional logging inversion.The pore component volumes are obtained with the NMR T2 spectrum decomposition and served as a priori information for the nonlinear optimization of porosity exponents.This enables the construction of a pore component inversion algorithm using conventional logging data,thereby extending water saturation calculation applicability in complex reservoirs.The method incorporates data-driven optimization to effectively reduce the reliance on core-based calibration data(mercury injection,petrophysical experiments,cation exchange capacity(CEC)tests).Application in a Bohai Bay Basin low resistivity reservoir demonstrates superior saturation calculation accuracy compared to traditional models.The integration of multiphysics logging inversion with nonlinear optimization effectively enhances conductivity mechanism characterization in reservoirs with complex pore systems,providing a robust technical solution for quantitative evaluation of low resistivity oil reservoirs. 展开更多
关键词 Low resistivity oil reservoirs Triple-water resistivity model Nuclear magnetic resonance(NMR)logging Fluid saturation calculation
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Detonation reaction zone width of CL-20-based aluminized explosive: machine learning prediction, theoretical calculation, and experimental characterization 认领 引用
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作者 Ruipeng Liu Wen Pan +3 位作者 Linjing Tang Xianzhen Jia Weiqiang Pang Xiaojun Feng 《Defence Technology（防务技术）》 SCIE EI CAS CSCD 2026年第3期395-404,共10页
Investigating the detonation reaction zone structures of high explosives is significant for understanding detonation reaction mechanism.This study employed an integrated approach combining machine learning prediction,... Investigating the detonation reaction zone structures of high explosives is significant for understanding detonation reaction mechanism.This study employed an integrated approach combining machine learning prediction,theoretical calculation,and experimental characterization to determine the detonation reaction zone width of CL-20-based aluminized explosive.In this study,the detonation reaction zone refers to the reaction zone between the von Neumann(VN)peak and sonic point,which usually means the so-called detonation driving zone(DDZ).For the machine learning prediction,an ensemble model integrating Random Forest and Support Vector Regression was developed to predict the reaction zone width using a dataset of 19 publicly available samples.For the theoretical calculation,the Wood-Kirkwood(W-K)detonation theory model was utilized to implement numerical calculation of the reaction zone structures,incorporating chemical reaction kinetics to describe the detonation reaction progress.In experimental characterization,the Photon Doppler Velocimetry(PDV)was applied with LiF as the optical window to measure the particle velocity profile of detonation products and derive the reaction zone width.The results indicate that the reaction zone width values are 0.25 mm,0.28 mm,and 0.26 mm obtained from machine learning prediction,theoretical calculation,and experimental characterization,respectively.The corresponding velocities at the Chapman-Jouguet(CJ)point are 1,938 m/s,2,047 m/s,and 1,982 m/s,respectively.The maximum relative deviation in reaction zone width among three methods is approximately 7.7%,while that for CJ particle velocity is approximately 3.3%.These results from all three methods agree well within engineering error.This validates the effectiveness of integrating machine learning prediction,theoretical calculation and advanced experimental techniques for studying the detonation reaction zone structures of high explosives.This research provides insights into the detonation reaction mechanism and reaction zone characteristics of CL-20-based aluminized explosive. 展开更多
关键词 Detonation reaction zone width CL-20-Based aluminized explosive Machine learning Photon Doppler velocimetry(PDV) Theoretical calculation
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Calculation of fill foundation deformation based on a modified unsaturated soil constitutive model 认领 引用
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作者 YANG Xiaohui ZHAO Zhizhong +1 位作者 GUO Nan ZHU Yanpeng 《Journal of Mountain Science》 SCIE CSCD 2026年第2期869-889,共21页
Deformations in high fill foundations comprising soil–stone mixtures must be accurately predicted to ensure construction quality and long-term operational safety.However,existing computational and analytical methods ... Deformations in high fill foundations comprising soil–stone mixtures must be accurately predicted to ensure construction quality and long-term operational safety.However,existing computational and analytical methods inadequately capture their complex mechanical behavior.We conducted a series of triaxial tests on unsaturated soil samples collected from a high fill project site in northwestern China under three stress paths.The incremental nonlinear and elastoplastic constitutive models for unsaturated soils were modified,and a calculation method was developed for the vertical and lateral deformations of high fill foundations using the layered summation approach.The results indicate that for soil samples with the same mixing ratio(m)and compaction coefficient(n),the strength of the sample and its tendency to exhibit shear dilation increase with the net confining pressure or matric suction.Additionally,the stress–strain curve of the soil sample gradually changes from the strain-hardening type to the ideal elastoplastic type as the compaction coefficient increases.Moreover,the compaction coefficient is an important factor influencing the magnitude of yield stress and yield suction in soil samples,and the yield points of both are similar in shape to the loadingcollapse(LC)and suction increase(SI)yield lines obtained using the Barcelona model in the net mean stress-generalized shear stress(p-s)plane,respectively.The modified incremental nonlinear instantaneous model simultaneously considers the effects of the compaction coefficient,suction and mixing ratio,and the model parameter can be simplified to the tangential modulus expression in the Duncan-Chang model when the suction is zero.Furthermore,the modified elastoplastic constitutive model,which considers the effects of the net mean stress,suction and partial stress,can be simplified to the elastoplastic constitutive relationship of saturated soil when the suction is zero.The proposed deformation calculation method,based on the layered summation theory,is applicable to both elastic and elastoplastic foundation states,as confirmed through numerical simulations.Our work can be used as a reference for the calculation of foundation deformation in similar mixed material high fill projects. 展开更多
关键词 High fill engineering Unsaturated soil triaxial test Incremental non-linear constitutive model Elastoplastic constitutive model Layered summation method Foundation deformation calculation
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Hot-Ham:an Accurate and Efficient E(3)-Equivariant Machine-Learning Electronic Structures Calculation Framework 认领 引用
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作者 Zhixin Liang Yunlong Wang +4 位作者 Chi Ding Junjie Wang Hui-Tian Wang Dingyu Xing Jian Sun 《Chinese Physics Letters》 SCIE EI CAS CSCD 2026年第2期149-166,共18页
The combinations of machine learning with ab initio methods have attracted much attention for their potential to resolve the accuracy-efficiency dilemma and facilitate calculations for large-scale systems.Recently,equ... The combinations of machine learning with ab initio methods have attracted much attention for their potential to resolve the accuracy-efficiency dilemma and facilitate calculations for large-scale systems.Recently,equivariant message passing neural networks(MPNNs)that explicitly incorporate symmetry constraints have demonstrated promise for interatomic potential and density functional theory(DFT)Hamiltonian predictions.However,the high-order tensors used to represent node and edge information are coupled through the Clebsch–Gordan tensor product,leading to steep increases in computational complexity and seriously hindering the performance of equivariant MPNNs.Here,we develop high-order tensor machine-learning Hamiltonian(Hot-Ham),an E(3)equivariant MPNN framework that combines two advanced technologies:local coordinate transformation and Gaunt tensor product to efficiently model DFT Hamiltonians.These two innovations significantly reduce the complexity of tensor products from O(L6)to O(L3)or O(L2log2L)for the max tensor order L,and enhance the performance of MPNNs.Benchmarks on several public datasets demonstrate its state-of-the-art accuracy with relatively few parameters,and applications to multilayer twisted moire systems,heterostructures,and allotropes showcase its generalization ability and high efficiency.Our Hot-Ham method provides a new perspective for developing efficient equivariant neural networks and would be a promising approach for investigating the electronic properties of large-scale materials systems. 展开更多
关键词 equivariant neural networks symmetry constraints message passing neural networks mpnns high order tensors machine learning ab initio methods density functional electronic structure calculations
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Applications of theoretical calculations in alkali metal-ion battery investigation 认领 引用 被引量：1
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作者 Hanmei Zhang Xiaoxu Liu +4 位作者 Tianyi Ji Jianxin Ran Yang Li Zexiang Shen Xiaofeng Wang 《Chinese Chemical Letters》 SCIE CAS CSCD 2026年第4期149-159,共11页
Alkali metal-ion batteries,such as lithium-ion and sodium-ion batteries,have been widely recognized by both academia and industry for their high energy density,long cycle life,low self-discharge rate,and environmental... Alkali metal-ion batteries,such as lithium-ion and sodium-ion batteries,have been widely recognized by both academia and industry for their high energy density,long cycle life,low self-discharge rate,and environmental friendliness.Theoretical calculations are crucial in elucidating the energy storage mechanism of alkali metal-ion batteries and in designing the next generation of high-performance energy storage systems.This article reviews the application of theoretical calculations in alkali metal-ion batteries.These calculations are instrumental for experimental researchers in understanding the microscopic design of electrode materials,optimizing various interfaces and electrolyte structures,and clarifying ion and electron transport behaviors as well as electrochemical reaction mechanisms.Specifically,researchers typically calculate the reduction reactions,charge state changes,and structural changes of cathode materials to predict their electrochemical reactivity and optimize their performance and stability.Calculations and simulations of alkali metal batteries focus on ion transport dynamics within the electrolyte,including energy level distribution,solvation structure,and molecular dynamics simulations.Analyzing oxidation reactions,ion diffusion,and volume changes in various alkali metal-ion battery anode materials enables the screening and design of new anode materials with superior electrochemical properties.This review also discusses the challenges of applying theoretical calculations in alkali metal-ion batteries and provides an outlook for future research.Critical insights are offered for advancing research paradigms that integrate theoretical and experimental approaches in the development of energy storage electrode materials. 展开更多
关键词 Alkali metal-ion batteries Theoretical calculations Electrode materials design Ion transport dynamics Energy storage mechanisms
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Hash-Based Signature Authentication for Scalable and Security-Consistent QKD Post-Processing 认领 引用
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作者 Chaokun Wang Sijiang Xie +1 位作者 Yalong Yan Hong Zhao 《Computers, Materials & Continua》 SCIE EI 2026年第7期1311-1342,共32页
Quantum Key Distribution(QKD)ensures secure key establishment through the principles of quantum mechanics;however,its effectiveness in practice hinges on dependable identity verification via classical channels during ... Quantum Key Distribution(QKD)ensures secure key establishment through the principles of quantum mechanics;however,its effectiveness in practice hinges on dependable identity verification via classical channels during the post-processing phase.Current QKD implementations typically depend on pre-existing symmetric-key authentication,which suffers from limited scalability and complicated key management in extensive networks.Authentication methods utilizing post-quantum cryptography(PQC)signatures,based on complex mathematical assumptions,introduce extra and uncertain security dependencies,potentially compromising the security model integrity that QKD aims to maintain.This paper explores the application of hash-based signatures(HBS)for identity verification in the post-processing of QKD.HBS methods derive their security from cryptographic hash functions,which are integral to QKD protocols,allowing for scalable public-key-style authentication without the need for new computational assumptions.A detailed authentication framework is proposed,incorporating HBS-based verification into all essential phases of QKD post-processing,such as mutual certificate validation,basis sifting,parameter estimation,error correction verification,and privacy amplification.Security assessments indicate that the suggested framework maintains the security model integrity of QKD by relying cryptographically solely on the collision resistance of hash functions—without introducing new computational assumptions.At the system deployment level,it adheres to standard PKI trust assumptions which are necessary for public-key-style authentication and consistent with practical QKD network operations.Additionally,system-level evaluations affirm the scalability and practical applicability of HBS-based authentication,while also addressing the operational trade-offs among various HBS approaches in realistic QKD deployment contexts. 展开更多
关键词 Quantum key distribution identity authentication hash-based signatures post-processing security security-model consistency post-quantum cryptography
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The copper-magnesium system:calorimetric studies and phase diagram calculations 认领 引用
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作者 Weronika Gozdur Wojciech Gierlotka +5 位作者 Władysław Gasior Magdalena Bieda Anna Góral Andrzej Budziak Magda Peska Adam Debski 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2026年第2期530-549,共20页
To enrich the existing knowledge of the thermodynamic properties of the Cu-Mg system,new complementary experimental and theoretical studies were carried out.The measurements of the change in the enthalpy of mixing of ... To enrich the existing knowledge of the thermodynamic properties of the Cu-Mg system,new complementary experimental and theoretical studies were carried out.The measurements of the change in the enthalpy of mixing of liquid Cu-Mg solutions were performed for Cu concentrations from 1 to 0.6 mole fractions and for several temperatures in the range from 1123 to 1402 K.It was found that the minimum change in the enthalpy of mixing of liquid solutions occurs for a copper concentration of approximately 0.4 mole fractions,and its value is slightly less than-7.5 kJ/mol.These measurements are the first in the range of Cu-rich solutions.The measurements of the change in the enthalpy of formation of intermetallic phases were carried out using liquid aluminum and liquid tin as a phase dissolution bath.It was found that the change in the enthalpy of formation of the Cu2Mg phase is slightly lower than that of the CuMg2 phase,and the measured values for the Al and Sn baths were:-11.6(±0.6)kJ/mol·at.and-10.7(±0.3)kJ/mol·at.,and-11.1(±0.4)kJ/mol·at.and-8.8(±0.2)kJ/mol·at.,respectively.The use of two distinct metallic baths enhances the accuracy and interpretability of the thermodynamic analysis.The theoretical studies included ab initio calculations of the heat of formation of solid phases Cu2Mg and CuMg2 and their heat capacities under constant pressure,in the temperature range from 300 to 800 K.Significant discrepancies were observed between the change in the enthalpies of phase formation obtained by different methods,as well as good agreement with the experimental data on heat capacities and those obtained from theoretical calculations.Based on experimental and theoretical data,the thermodynamic parameters of the phases were developed,and the phase diagram of the Cu-Mg system was calculated using the Calphad method. 展开更多
关键词 Drop calorimetry Phase diagram calculation Calphad Ab initio Cu-Mg alloys
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Systematic Study of Fermi-Level Pinning at Crystalline Metal/GaN Interfaces:First-Principles Calculations and Diode Characterization 认领 引用
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作者 Xiaofei Liu Wen Ji +8 位作者 Jiaren Feng Ming Jiang Chunmin Cheng Wei Yu Hailing Guo Baikui Li Hui Li Zhaofu Zhang Xi Tang 《Rare Metals》 SCIE EI CAS CSCD 2026年第3期319-328,共10页
The Schottky barrier height(SBH),which serves as a pivotal determinant of charge carrier injection efficiency in electronic devices,critically governs electrical behavior at metal/semiconductor interfaces.However,pron... The Schottky barrier height(SBH),which serves as a pivotal determinant of charge carrier injection efficiency in electronic devices,critically governs electrical behavior at metal/semiconductor interfaces.However,pronounced metal-induced gap states at metal contact interfaces induce Fermi-level pinning,which constrains the controllability of the SBH and ultimately degrades device performance.In this work,atomic models of metal/GaN interfaces with diverse metal terminations are constructed on the basis of first-principles calculations.The interfacial electrical properties,including binding energies,charge density differences,and SBHs,are systematically investigated.The computational SBH results are further validated using the experimental current-voltage characteristics of fabricated metal-GaN Schottky diodes.For n-type SBHs of different metals,these calculation results reveal a robust linear correlation with metal work functions,yielding a moderate pinning factor(S≈0.31)that aligns closely with experimental and empirical values.These findings establish a theoretical foundation for SBH engineering at metal/GaN interfaces and offer valuable insights for the design of high-performance GaN-based devices. 展开更多
关键词 current-voltage characteristics first-principles calculations GaN devices Schottky barrier heights Schottky diodes
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Thermodynamic performance calculation and test verification of gas-liquid two-phase water ramjet engine 认领 引用
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作者 Pingan LIU Dianlong SUN +4 位作者 Xile QIAN Shang LIU Tao WANG Jingtao CHENG Kejing XU 《Chinese Journal of Aeronautics》 SCIE EI CAS CSCD 2026年第1期1-17,共17页
Underwater gas-liquid two-phase propulsion technology is an emerging propulsion method that offers high efficiency and unrestricted navigation speed.The integration of this technology into water ramjet engines can sig... Underwater gas-liquid two-phase propulsion technology is an emerging propulsion method that offers high efficiency and unrestricted navigation speed.The integration of this technology into water ramjet engines can significantly enhance propulsion efficiency and holds substantial potential for broad applications.However,forming a gas-liquid two-phase flow within the nozzle requires introducing a large amount of rammed seawater.At this time,there is a complex phase transition problem of combustion products in the combustion chamber,which makes the thermodynamic calculation for gas-liquid two-phase water ramjet engines particularly challenging.This paper proposes a thermodynamic calculation method for gas-liquid two-phase water ramjet engines,based on the energy equation for gas-liquid two-phase flow and traditional thermodynamic principles,enabling thermodynamic calculations under conditions of ultra-high water-fuel ratios.Additionally,ground ignition tests of the gas-liquid two-phase engine were conducted,yielding critical engine test parameters.The results demonstrate that the gas-liquid two-phase water ramjet engine achieves a high specific impulse,with a theoretical maximum specific impulse of up to 7000(N s)/kg.The multiphase flow effects significantly impact engine performance,with specific impulse losses reaching up to 25.86%.The error between the thrust and specific impulse in the ground test and the theoretical values is within 10%,validating the proposed thermodynamic calculation method as a reliable reference for further research on gas-liquid two-phase water ramjet engines. 展开更多
关键词 Gas-liquid two-phase flow Ignition test Multiphase flow Thermal calculation Water ramjet engine
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Numerical calculation method of virtual nodes in complex structural composites: mechanical properties characterization and numerical simulation of combined Wbraid/Al/Epoxy functional structural materials 认领 引用
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作者 Zhenhui He Enling Tang +3 位作者 Zhe Zhai Wenjin Yao Ruizhi Wang Yafei Han 《Defence Technology（防务技术）》 SCIE EI CAS CSCD 2026年第3期149-165,共17页
Existing numerical methods for complex composites, such as multiscale simulation and neural network algorithms, face significant limitations. Multiscale techniques are often prohibitively expensive for large models, w... Existing numerical methods for complex composites, such as multiscale simulation and neural network algorithms, face significant limitations. Multiscale techniques are often prohibitively expensive for large models, while neural networks struggle to represent underlying microscopic material properties. To overcome these challenges, a meso-micro scale numerical method using a virtual node approach is developed in this study. A Wbraid/Al/Epoxy functional structural material is fabricated, and a representative periodic unit cell is identified based on its architecture. The complex structure is then discretized into nodes, and mechanical interactions are governed by pre-defined computation rules. This virtual node method is systematically compared against both multiscale simulation and a neural network algorithm, with validation provided through mechanical experiments. The results demonstrate that the nodal operation strategy significantly reduces computational resource requirements. By quantifying microscopic bonding with coefficients, explicit interface treatment is avoided, granting the method strong adaptability to lattice materials. The method can simulate extremely complex structures using parameters from simple tests and is suited for large systems. Compared to three-point bending experiments, errors for multiscale, virtual node, and neural network methods were 12.4%, 6.9%, and 34.5%, respectively. Under dynamic compression, the errors were 2.7%, 9.3%, and 15.43%. The virtual node method demonstrated superior accuracy under static conditions, enabling efficient prediction and auxiliary development of complex structural materials. 展开更多
关键词 Functional composites Complex structure Meso-micro scale Virtual node calculation method Numerical simulation
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Multiscale Theoretical Calculations Empower Robust Electric Double Layer Toward Highly Reversible Zinc Anode 认领 引用
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作者 Yufan Xia Zhen Luo +6 位作者 Shuang Chen Yang Xiang Gao Weng Hongge Pan Ben Bin Xu Mi Yan Yinzhu Jiang 《Nano-Micro Letters》 SCIE EI CAS CSCD 2026年第3期406-427,共22页
The electric double layer(EDL)at the electrochemical interface is crucial for ion transport,charge transfer,and surface reactions in aqueous rechargeable zinc batteries(ARZBs).However,Zn anodes routinely encounter per... The electric double layer(EDL)at the electrochemical interface is crucial for ion transport,charge transfer,and surface reactions in aqueous rechargeable zinc batteries(ARZBs).However,Zn anodes routinely encounter persistent dendrite growth and parasitic reactions,driven by the inhomogeneous charge distribution and water-dominated environment within the EDL.Compounding this,classical EDL theory,rooted in meanfield approximations,further fails to resolve molecular-scale interfacial dynamics under battery-operating conditions,limiting mechanistic insights.Herein,we established a multiscale theoretical calculation framework from single molecular characteristics to interfacial ion distribution,revealing the EDL’s structure and interactions between different ions and molecules,which helps us understand the parasitic processes in depth.Simulations demonstrate that water dipole and sulfate ion adsorption at the inner Helmholtz plane drives severe hydrogen evolution and by-product formation.Guided by these insights,we engineered a“water-poor and anion-expelled”EDL using 4,1’,6’-trichlorogalactosucrose(TGS)as an electrolyte additive.As a result,Zn||Zn symmetric cells with TGS exhibited stable cycling for over 4700 h under a current density of 1 mA cm−2,while NaV3O8·1.5H2O-based full cells kept 90.4%of the initial specific capacity after 800 cycles at 5 A g−1.This work highlights the power of multiscale theoretical frameworks to unravel EDL complexities and guide high-performance ARZB design through integrated theory-experiment approaches. 展开更多
关键词 Zn anode Theoretical calculations Electric double layers Aqueous rechargeable zinc batteries
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Study on the adsorptive denitrification performance of MIL-101(Cr) and its theoretical calculation 认领 引用
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作者 QIN Yue TANG Ke +3 位作者 HONG Xin WANG Han SHEN Shuo CHEN Jinghui 《燃料化学学报（中英文）》 EI CAS CSCD 北大核心 2026年第2期180-192,共13页
The adsorptive denitrification performance of MIL-101(Cr)-0.5 toward pyridine,aniline or quinoline in simulated fuels with basic nitrogen content of 1732μg/g was evaluated separately.Furthermore,the effects of adsorp... The adsorptive denitrification performance of MIL-101(Cr)-0.5 toward pyridine,aniline or quinoline in simulated fuels with basic nitrogen content of 1732μg/g was evaluated separately.Furthermore,the effects of adsorption temperature,adsorption time and adsorbent dosage on their adsorptive denitrification performance were systematically investigated.The experimental results demonstrated that under a fixed adsorbent dosage of 0.05 g and a simulated fuel volume of 10 mL,the optimal removal efficiency for aniline was achieved at 30℃ within 30 min,whereas higher temperatures and longer times(40℃and 40 min)were required for effective removal of pyridine and quinoline.Density Functional Theory(DFT)calculations were conducted via Materials Studio(MS)software to study the adsorptive denitrification mechanism of MIL-101(Cr)toward these three basic nitrogen-containing compounds.The simulation calculation results revealed that the interaction between pyridine and MIL-101(Cr)primarily involved coordination adsorption.In contrast,the interaction between aniline or quinoline and MIL-101(Cr)proceeded mainly through coordination,with additional contributions fromπ-complexation and hydrogen bonding.The overall adsorption strength order is pyridine>aniline>quinoline.During the adsorption process,pyridine and quinoline transfer electrons to the MIL-101(Cr)surface through the H→C→N→Cr3+pathway,while aniline transfers electrons to the MIL-101(Cr)surface through various pathways,including N→Cr3+,N→C→Cr3+and N→H→O.Furthermore,adsorption kinetics studies indicated that the adsorption processes for all three basic nitrogen-containing compounds followed the quasi second order kinetic models.The experimental results on the effect of benzene on the adsorptive denitrification performance of MIL-101(Cr)-0.5 demonstrated that benzene exerted a more significant impact on the adsorption of aniline and quinoline.Finally,the adsorbent was regenerated using ethanol washing.It was found that MIL-101(Cr)-0.5 retained stable denitrification performance after two regeneration cycles. 展开更多
关键词 MIL-101(Cr) adsorptive denitrification competitive adsorption regeneration performance simulation calculation
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