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EVenn:Easy to create repeatable and editable Venn diagrams and Venn networks online 被引量:20
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作者 Tong Chen Haiyan Zhang +2 位作者 Yu Liu Yong-Xin Liu Luqi Huang 《Journal of Genetics and Genomics》 SCIE CAS CSCD 2021年第9期863-866,共4页
Effective visualization of features generated in next-generation sequencing or other experimental assays is of great interest.These features include operational taxonomy units(OTUs)in microbiome analysis(Zhang et al.,... Effective visualization of features generated in next-generation sequencing or other experimental assays is of great interest.These features include operational taxonomy units(OTUs)in microbiome analysis(Zhang et al.,2019),genes,single nucleotide variants,and gene ontology information in transcriptome,genome,and epigenome analysis(Liu et al.,2018),ingredients in traditional Chinese formulas(Li et al.,2020). 展开更多
关键词 TAXONOMY OPERATIONAL diagrams
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Thermodynamic database development—modeling and phase diagram calculations in oxide systems 被引量:14
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作者 Arthur D.Pelton 《Rare Metals》 SCIE EI CAS CSCD 2006年第5期473-480,共8页
The databases of the FactSage thermodynamic computer system have been under development for 30 years. These databases contain critically evaluated and opthnized data for thousands of compounds and hundreds of multicom... The databases of the FactSage thermodynamic computer system have been under development for 30 years. These databases contain critically evaluated and opthnized data for thousands of compounds and hundreds of multicomponent solutions of solid and liquid metals, oxides, salts, sulfides, etc. The databases are automatically accessed by user-friendly software that calculates complex multiphase equilibria in large multicomponent systems for a wide variety of possible input/output constraints. The databases for solutions have been developed by critical evaluation/optimization of all available phase equilibrium and thermodynamic data. The databases contain parameters of models specifically developed for different types of solutions involving sublattices, ordering, etc. Through the optimization process, model parameters are found which reproduce all thermodynamic and phase equilibrium data within experimental error limits and permit extrapolation into regions of tempea'ature and composition where data are unavailable. The present article focuses on the databases for solid and liquid oxide phases involving 25 elements. A short review of the available databases is presented along with the models used for the molten slag and the solid solutions such as spinel, pyroxene, olivine, monoxide, corundum, etc. The critical evaluation/optimization procedure is outlined using examples from the Al203-SiO2-CaO-FeO-Fe2O3 system. Sample calculations are presented in which the oxide databases are used in conjunction with the FactSage databases for metallic and other phases. In particular, the use of the FactSage module for the calculation of multicomponent phase diagrams is illustrated. 展开更多
关键词 THERMODYNAMICS OXIDES DATABASES phase diagrams
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MEASURING STRUCTURE COMPLEXITY OF UML CLASS DIAGRAMS 被引量:6
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作者 Zhou Yuming Xu Baowen (Dept. of Computer Science & Eng., Southeast Univ., Nanjing 210096) (State Key Laboratory of Software Engineering, Wuhan University, Wuhan 430072) (Jiangsu Key Lab. of Computer Info. Proc. Tech., Soochow Univ., Suzhou 215006) 《Journal of Electronics(China)》 2003年第3期227-231,共5页
To provide system designer a valid measure to evaluate the structure complexityof class diagrams objectively, this letter first proposes a method to transform a class diagramsinto a weighted class dependence graph, th... To provide system designer a valid measure to evaluate the structure complexityof class diagrams objectively, this letter first proposes a method to transform a class diagramsinto a weighted class dependence graph, then presents a structure complexity measure for classdiagrams based on entropy distance. 展开更多
关键词 Class diagrams Structure complexity MEASURE Entropy distance DEPENDENCE
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Using Linear and Non-Linear Techniques to Characterize Gait Coordination Patterns of Two Individuals with NGLY1 Deficiency
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作者 Charles S. Layne Dacia Martinez Diaz +4 位作者 Christopher A. Malaya Brock Futrell Christian Alfaro Hannah E. Gustafson Bernhard Suter 《Case Reports in Clinical Medicine》 2024年第9期391-409,共19页
Individuals with NGLY1 Deficiency, an inherited autosomal recessive disorder, exhibit hyperkinetic movements including athetoid, myoclonic, dysmetric, and dystonic movements impacting both upper and lower limb motion.... Individuals with NGLY1 Deficiency, an inherited autosomal recessive disorder, exhibit hyperkinetic movements including athetoid, myoclonic, dysmetric, and dystonic movements impacting both upper and lower limb motion. This report provides the first set of laboratory-based measures characterizing the gait patterns of two individuals with NGLY1 Deficiency, using both linear and non-linear measures, during treadmill walking, and compares them to neurotypical controls. Lower limb kinematics were obtained with a camera-based motion analysis system and bilateral time normalized lower limb joint time series waveforms were developed. Linear measures of joint range of motion, stride times and peak angular velocity were obtained, and confidence intervals were used to determine if there were differences between the patients and control. Correlations between participant and control mean joint waveforms were calculated and used to evaluate the similarities between patients and controls. Non-linear measures included: joint angle-angle diagrams, phase-portrait areas, and continuous relative phase (CRP) measures. These measures were used to assess joint coordination and control features of the lower limb motion. Participants displayed high correlations with their control counterparts for the hip and knee joint waveforms, but joint motion was restricted. Peak angular velocities were also significantly less than those of the controls. Both angle-angle and phase-portrait areas were less than the controls although the general shapes of those diagrams were similar to those of the controls. The NGLY1 Deficient participants’ CRP measures displayed disrupted coordination patterns with the knee-ankle patterns displaying more disruption than the hip-knee measures. Overall, the participants displayed a functional walking pattern that differed in many quantitative ways from those of the neurotypical controls. Using both linear and non-linear measures to characterize gait provides a more comprehensive and nuanced characterization of NGLY1 展开更多
关键词 NGLY1 GAIT DISABILITY KINEMATICS Angle-Angle diagrams Phase Portraits
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Geometry Algorisms of Dynkin Diagrams in Lie Group Machine Learning 被引量:3
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作者 Huan Xu Fanzhang Li 《南昌工程学院学报》 CAS 2006年第2期74-78,共5页
This paper uses the geometric method to describe Lie group machine learning(LML)based on the theoretical framework of LML,which gives the geometric algorithms of Dynkin diagrams in LML.It includes the basic conception... This paper uses the geometric method to describe Lie group machine learning(LML)based on the theoretical framework of LML,which gives the geometric algorithms of Dynkin diagrams in LML.It includes the basic conceptions of Dynkin diagrams in LML,the classification theorems of Dynkin diagrams in LML,the classification algorithm of Dynkin diagrams in LML and the verification of the classification algorithm with experimental results. 展开更多
关键词 Lie group machine learning Dynkin diagrams Lie algebras
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A Future Life of Binary Phase Diagrams
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作者 Yuri Ustinovshikov 《Advances in Materials Physics and Chemistry》 CAS 2024年第8期123-136,共14页
The article raises the question of what to do with one of the main achievements of metal science in recent years—binary phase diagrams. These diagrams play a key role in the science of alloys and therefore their reli... The article raises the question of what to do with one of the main achievements of metal science in recent years—binary phase diagrams. These diagrams play a key role in the science of alloys and therefore their reliability must be complete. However, the discovery of the “ordering-separation” phase transition, which showed that in binary alloys at certain temperatures the sign of the chemical interatomic interaction changes (and, consequently, the microstructure changes), forces us to reconsider our ideas about those areas. Currently, these areas are designated on diagrams as areas of a “disordered solid solution.” This article proposes, using transmission electron microscopy, to study all the so-called solid solution regions, and apply the results obtained to the studied regions of the phase diagram. 展开更多
关键词 Phase Transformation “Ordering-Separation” Electronic Transition “Ionic Bond Covalent Bond” Binary Phase diagrams Transmission Electron Microscopy
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基于UML的C^4ISR体系结构设计过程 被引量:6
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作者 韦晓萍 许锦洲 陈昕 《微计算机信息》 北大核心 2006年第01X期70-72,共3页
本文以C4ISR体系结构框架2.0为体系结构的描述规范,在分析C4ISR体系结构和我军军事信息系统体系结构的基础上,总结了体系结构设计的主要技术与方法,结合C4ISR体系结构的通用开发过程,提出了基于统一建模语言(UML)的C4ISR体系结构设计过... 本文以C4ISR体系结构框架2.0为体系结构的描述规范,在分析C4ISR体系结构和我军军事信息系统体系结构的基础上,总结了体系结构设计的主要技术与方法,结合C4ISR体系结构的通用开发过程,提出了基于统一建模语言(UML)的C4ISR体系结构设计过程。并较深入地探讨了在C4ISR体系结构设计过程中用统一建模语言(UML)中的图表进行开发的详细步骤,以及体系结构产品的开发流程。 展开更多
关键词 C^4ISR体系结构框架 C^4ISR体系结构 通用建模语言 图表 体系结构产品
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Data-Driven Discovery in Mineralogy: Recent Advances in Data Resources, Analysis, and Visualization 被引量:2
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作者 Robert M. Hazen Robert T. Downs +17 位作者 Ahmed Eleish Peter Fox Olivier C. Gagné Joshua J. Golden Edward S. Grew Daniel R. Hummer Grethe Hystad Sergey V. Krivovichev Congrui Li Chao Liu Xiaogang Ma Shaunna M. Morrison Feifei Pan Alexander J. Pires Anirudh Prabhu Jolyon Ralph Simone E. Runyon Hao Zhong 《Engineering》 SCIE EI 2019年第3期397-405,共9页
Large and growing data resources on the diversity, distribution, and properties of minerals are ushering in a new era of data-driven discovery in mineralogy. The most comprehensive international mineral database is th... Large and growing data resources on the diversity, distribution, and properties of minerals are ushering in a new era of data-driven discovery in mineralogy. The most comprehensive international mineral database is the IMA database, which includes information on more than 5400 approved mineral species and their properties, and the mindat.org data source, which contains more than 1 million species/locality data on minerals found at more than 300 000 localities. Analysis and visualization of these data with diverse techniques—including chord diagrams, cluster diagrams, Klee diagrams, skyline diagrams, and varied methods of network analysis—are leading to a greater understanding of the co-evolving geosphere and biosphere. New data-driven approaches include mineral evolution, mineral ecology, and mineral network analysis—methods that collectively consider the distribution and diversity of minerals through space and time. These strategies are fostering a deeper understanding of mineral co-occurrences and, for the first time, facilitating predictions of mineral species that occur on Earth but have yet to be discovered and described. 展开更多
关键词 Mineral evolution ecology SKYLINE diagrams Network ANALYSIS Cluster CHORD Klee
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Phase diagram of muonium hydride:the significant effect of dimensionality
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作者 Jieru Hu Massimo Boninsegni 《Communications in Theoretical Physics》 SCIE CAS CSCD 2024年第2期182-187,共6页
We carry out a theoretical investigation of the low-temperature phase diagram of muonium hydride in two dimensions,using numerical simulations.It is shown that the phase diagram of this substance is qualitatively diff... We carry out a theoretical investigation of the low-temperature phase diagram of muonium hydride in two dimensions,using numerical simulations.It is shown that the phase diagram of this substance is qualitatively different in two and three dimensions.Specifically,while in three dimensions it is essentially identical to that of parahydrogen,i.e.,only displaying a single(crystalline)phase.In two dimensions it is very similar to that of^(4)He,with an equilibrium liquid phase that turns superfluid at a temperature as high as~2.2 K,and crystallizes under applied pressure.This is a well-described case of a continuous-space condensed matter system whose ground state equilibrium phase is qualitatively altered by dimensional reduction. 展开更多
关键词 quantum fuids and solids quantum Monte Carlo phase diagrams
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Template-free nanostructured particle growth via a one-pot continuous gradient nanoprecipitation
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作者 Xie Cheng Shuai Wang +2 位作者 Julien Bernard François Ganachaud Xibo Yan 《Aggregate》 EI CAS 2024年第1期409-418,共10页
Engineered nanoparticles have emerged as new types of materials for a wide range of applications from therapeutics to energy.Still,fabricating nanomaterials presenting complex inner morphologies and shapes in a simple... Engineered nanoparticles have emerged as new types of materials for a wide range of applications from therapeutics to energy.Still,fabricating nanomaterials presenting complex inner morphologies and shapes in a simple manner remains a great challenge.Herein,we report the template-free one-pot continuous gradient nanoprecipitation of different types of non-compatible polymers to spontaneously form nanostructured particles.The continuous addition of antisolvent induces precipitation and(re)organization of polymer chains at the forming particle interface,ultimately and naturally developing complex inner morphologies and shapes while particle grows.This low-energy-cost bottom-up assembly approach applies to various functional polymers,possibly embedded with metal nanoparticles,for continuous growth into well-organized nanoparticles.UV crosslinking of the particles and core removal allows both confirming the building process and leading to hollow or multivoid nanomaterials. 展开更多
关键词 AGGREGATION NANOPRECIPITATION phase diagrams polymeric nanoparticles SELF-ASSEMBLY
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The impact of segment dilution on the magnetic and hysteretic properties of ferrimagnetic (1/2-1) segmented Ising nanowire
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作者 Ersin Kantar 《Communications in Theoretical Physics》 SCIE CAS CSCD 2024年第7期145-155,共11页
This study explores the presence of diverse phase diagrams and hysteresis characteristics,as well as their dependencies on segment dilution,in an Ising-type core/shell segmented nanostructure.The magnetic and hysteret... This study explores the presence of diverse phase diagrams and hysteresis characteristics,as well as their dependencies on segment dilution,in an Ising-type core/shell segmented nanostructure.The magnetic and hysteretic behavior of the nanostructure was carefully investigated by employing the effective-field theory and its respective diluted parameters.The phase diagrams reveal characteristic phenomena that are influenced by the dilution parameters.Specifically,this study examined the variations in phase transitions and tricritical points by altering the dilution and physical parameters of the segments.The investigation also encompasses an examination of the hysteresis characteristics,including the hysteresis loop,coercivity,and remanence,in relation to the segment dilution dependence of the segmented nanowire.It was discovered that as the temperature rises,the hysteresis loop areas diminish.However,intriguingly,at specific dilution and crystal area values,the hysteresis loop areas exhibit an augmentation. 展开更多
关键词 segmented nanowire effective-field theory diluted effect phase diagrams hysteresis characteristics
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Planar matrices and arrays of Feynman diagrams
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作者 Freddy Cachazo Alfredo Guevara +1 位作者 Bruno Umbert Yong Zhang 《Communications in Theoretical Physics》 SCIE CAS CSCD 2024年第3期15-32,共18页
Recently,planar collections of Feynman diagrams were proposed by Borges and one of the authors as the natural generalization of Feynman diagrams for the computation of k=3 biadjoint amplitudes.Planar collections are o... Recently,planar collections of Feynman diagrams were proposed by Borges and one of the authors as the natural generalization of Feynman diagrams for the computation of k=3 biadjoint amplitudes.Planar collections are one-dimensional arrays of metric trees satisfying an induced planarity and compatibility condition.In this work,we introduce planar matrices of Feynman diagrams as the objects that compute k=4 biadjoint amplitudes.These are symmetric matrices of metric trees satisfying compatibility conditions.We introduce two notions of combinatorial bootstrap techniques for finding collections from Feynman diagrams and matrices from collections.As applications of the first,we find all 693,13612 and 346710 collections for(k,n)=(3,7),(3,8)and(3,9),respectively.As applications of the second kind,we find all90608 and 30659424 planar matrices that compute(k,n)=(4,8)and(4,9)biadjoint amplitudes,respectively.As an example of the evaluation of matrices of Feynman diagrams,we present the complete form of the(4,8)and(4,9)biadjoint amplitudes.We also start a study of higher-dimensional arrays of Feynman diagrams,including the combinatorial version of the duality between(k,n)and(n-k,n)objects. 展开更多
关键词 Feynman diagrams biadjoint amplitudes tropical Grassmannian
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Self-adaptive CH_4 concentration detection system based on infrared spectrum absorption principle 被引量:6
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作者 叶玮琳 于鑫 +4 位作者 郑传涛 赵从辛 丛梦龙 宋占伟 王一丁 《Optoelectronics Letters》 EI 2011年第3期217-221,共5页
Considering that the noises resulting from low modulation frequency are serious and cannot be totally eliminated by the classic filters,a novel infrared(IR) gas concentration detection system based on the least square... Considering that the noises resulting from low modulation frequency are serious and cannot be totally eliminated by the classic filters,a novel infrared(IR) gas concentration detection system based on the least square fast transverse filtering(LS-FTF) self-adaptive modern filter structure is proposed.The principle,procedure and simulation on the LS-FTF algorithm are described.The system schematic diagram and key techniques are discussed.The procedures for the ARM7 processor,including LS-FTF and main program,are demonstrated.Comparisons between the experimental results of the detection system using the LS-FTF algorithm and those of the system without using this algorithm are performed.By using the LS-FTF algorithm,the maximum detection error is decreased from 14.3 to 5.4,and also the detection stability increases as the variation range of the relative error becomes much smaller.The proposed LS-FTF self-adaptive denoising method can be of practical value for mid-IR gas detection,especially for weak signal detection. 展开更多
关键词 Absorption spectroscopy Algorithms Modulation Program processors Schematic diagrams
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体育教科书中图表的设计与表达 被引量:5
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作者 林向阳 《武汉体育学院学报》 CSSCI 北大核心 2005年第7期96-99,共4页
分析教科书中图表的分类与功能,考察采用图表辅助教学对学生体育学习的影响,探讨编写与设计体育教科书的图表时应考虑的因素。研究表明:教科书的图表在丰富教科书的内涵、提高教科书的质量和增强学习效果方面发挥着重要作用。
关键词 体育 教科书 图表
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Surface activation of viscose textiles via air,argon,and oxygen dielectric barrier discharge plasma:influence of peak voltage
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作者 Shrouk ELASHRY Usama M.RASHED +2 位作者 Mostafa A.WAHBA Hend M.AHMED Nabil M.ELSIRAGY 《Plasma Science and Technology》 SCIE EI CAS CSCD 2024年第7期134-147,共14页
This paper discusses the use of atmospheric pressure dielectric barrier discharge(DBD)plasma treatment to enhance the surface qualities of viscose fabrics.The study explores the effects of different plasma gases,disch... This paper discusses the use of atmospheric pressure dielectric barrier discharge(DBD)plasma treatment to enhance the surface qualities of viscose fabrics.The study explores the effects of different plasma gases,discharge voltages,and exposure times on the treated fabrics.The findings emphasize the importance of optimizing the plasma's peak voltage to achieve the desired surface treatment outcomes.The document also presents data on colour strength,wettability,colour fastness,and tensile strength of the treated fabrics,as well as scanning electron microscopy(SEM)analysis of surface morphology and chemical analysis using fouriertransition infrared spectroscopy(FTIR)and energy dispersive X-ray(EDX).The results show that treatment at a peak voltage of 11.83 k V is more efficient,except for the tensile strength which is enhanced at a peak voltage of 8.92 k V.The oxygen plasma treatment significantly improves the colour strength,which exhibits an increase from 11 to 18.The intensified colour was attributed to the significant influence of electrostatic interactions between the charged hydroxyl groups of the oxygen plasma treated viscose textiles and the dye molecules,which enhance the printability.The oxygen DBD plasma exhibits a higher ability to enhance the properties of textiles when compared to air and argon plasmas.This study presents a sustainable,economical,secure,and ecologically friendly approach to explore new fabrics for specific uses. 展开更多
关键词 Lissajous diagrams PRINTABILITY WETTABILITY tensile strength SEM EDX FTIR
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Nonlinear vibration of Timoshenko FG porous sandwich beams subjected to a harmonic axial load
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作者 Milad Lezgi Moein Zanjanchi Nikoo Majid Ghadiri 《Earthquake Engineering and Engineering Vibration》 SCIE EI CSCD 2024年第3期649-662,共14页
In this study,the instability and bifurcation diagrams of a functionally graded(FG)porous sandwich beam on an elastic,viscous foundation which is influenced by an axial load,are investigated with an analytical attitud... In this study,the instability and bifurcation diagrams of a functionally graded(FG)porous sandwich beam on an elastic,viscous foundation which is influenced by an axial load,are investigated with an analytical attitude.To do so,the Timoshenko beam theory is utilized to take the shear deformations into account,and the nonlinear Von-Karman approach is adopted to acquire the equations of motion.Then,to turn the partial differential equations(PDEs)into ordinary differential equations(ODEs)in the case of equations of motion,the method of Galerkin is employed,followed by the multiple time scale method to solve the resulting equations.The impact of parameters affecting the response of the beam,including the porosity distribution,porosity coefficient,temperature increments,slenderness,thickness,and damping ratios,are explicitly discussed.It is found that the parameters mentioned above affect the bifurcation points and instability of the sandwich porous beams,some of which,including the effect of temperature and porosity distribution,are less noticeable. 展开更多
关键词 sandwich beam Timoshenko beam parametric excitation bifurcation diagrams dynamic instability
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Isochrone Fitting of Galactic Globular Clusters—Ⅵ.High-latitude Clusters NGC 5024 (M53),NGC 5053,NGC 5272 (M3),NGC 5466,and NGC7099 (M30)
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作者 G.A.Gontcharov S.S.Savchenko +7 位作者 A.A.Marchuk C.J.Bonatto O.S.Ryutina M.Yu.Khovritchev V.B.Il'in A.V.Mosenkov D.M.Poliakov A.A.Smirnov 《Research in Astronomy and Astrophysics》 SCIE CAS CSCD 2024年第6期170-190,共21页
We fit various color–magnitude diagrams(CMDs) of the high-latitude Galactic globular clusters NGC 5024(M53),NGC 5053,NGC 5272(M3),NGC 5466,and NGC 7099(M30) by isochrones from the Dartmouth Stellar Evolution Database... We fit various color–magnitude diagrams(CMDs) of the high-latitude Galactic globular clusters NGC 5024(M53),NGC 5053,NGC 5272(M3),NGC 5466,and NGC 7099(M30) by isochrones from the Dartmouth Stellar Evolution Database and Bag of Stellar Tracks and Isochrones for α–enrichment [α/Fe] = +0.4.For the CMDs,we use data sets from Hubble Space Telescope,Gaia,and other sources utilizing,at least,25 photometric filters for each cluster.We obtain the following characteristics with their statistical uncertainties for NGC 5024,NGC 5053,NGC 5272,NGC 5466,and NGC 7099,respectively:metallicities [Fe/H] =-1.93 ± 0.02,-2.08 ± 0.03,-1.60 ± 0.02,-1.95 ± 0.02,and-2.07 ± 0.04 dex with their systematic uncertainty 0.1 dex;ages 13.00 ± 0.11,12.70 ± 0.11,11.63 ± 0.07,12.15 ± 0.11,and 12.80 ± 0.17 Gyr with their systematic uncertainty 0.8 Gyr;distances(systematic uncertainty added) 18.22 ± 0.06 ± 0.60,16.99 ± 0.06 ± 0.56,10.08 ± 0.04 ± 0.33,15.59 ±0.03 ± 0.51,and 8.29 ± 0.03 ± 0.27 kpc;reddenings E(B-V) = 0.023 ± 0.004,0.017 ± 0.004,0.023 ± 0.004,0.023 ± 0.003,and 0.045 ± 0.002 mag with their systematic uncertainty 0.01 mag;extinctions AV= 0.08 ± 0.01,0.06 ± 0.01,0.08 ± 0.01,0.08 ± 0.01,and 0.16 ± 0.01 mag with their systematic uncertainty 0.03 mag,which suggest the total Galactic extinction AV= 0.08 across the whole Galactic dust to extragalactic objects at the North Galactic Pole.The horizontal branch morphology difference of these clusters is explained by their different metallicity,age,mass-loss efficiency,and loss of low-mass members in the evolution of the core-collapse cluster NGC 7099 and loose clusters NGC 5053 and NGC 5466. 展开更多
关键词 (stars:)Hertzsprung Russell and C-M diagrams (ISM:)dust extinction (Galaxy:)globular clusters:general (Galaxy:)globular clusters:individual(NGC 5024 NGC 5053 NGC 5272 NGC 5466 NGC7099)
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Exploring dielectric phenomena in sulflower-like nanostructures via Monte Carlo technique
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作者 N Saber Z Fadil +7 位作者 Hussein Sabbah A Mhirech B Kabouchi L Bahmad Chaitany Jayprakash Raorane Siva Sankar Sana Hassan Fouad Mohamed Hashem 《Communications in Theoretical Physics》 SCIE CAS CSCD 2024年第4期188-198,共11页
This research focuses on the electric behavior of a mixed ferrielectric sulflower-like nanostructure.The structure includes a core with spin S_(i)^(Z)-1 atoms and a shell with spin σ_(j)^(Z)-5/2 atoms.The Blume–Cape... This research focuses on the electric behavior of a mixed ferrielectric sulflower-like nanostructure.The structure includes a core with spin S_(i)^(Z)-1 atoms and a shell with spin σ_(j)^(Z)-5/2 atoms.The Blume–Capel model and the Monte Carlo technique(MCt)with the Metropolis algorithm are employed.Diagrams are established for absolute zero,investigating stable spin configurations correlated with various physical parameters.The MCt method explores phase transition behavior and electric hysteresis cycles under different physical parameters. 展开更多
关键词 sulfower-like nanostructure dielectric characteristics Monte Carlo technique phase transition phase diagrams electric hysteresis
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Investigating Stability Properties for Transition Metal Carbonate Precursors Using Universal Cluster Expansion Technique(UNCLE)as Cathodes for Li-Ion Batteries
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作者 Mogahabo Tebogo Morukuladi N.L.Lethole +2 位作者 M.C.Masedi N.N.Ngoepe P.E.Ngoepe 《材料科学与工程(中英文A版)》 2024年第1期26-33,共8页
The universal cluster expansion technique was used in this study to determine the binary phase diagrams for the transition metal carbonate precursors MCO3(M:Mn,Ni,Co).The use of mixed cathode materials in lithium-ion ... The universal cluster expansion technique was used in this study to determine the binary phase diagrams for the transition metal carbonate precursors MCO3(M:Mn,Ni,Co).The use of mixed cathode materials in lithium-ion batteries such as NMC(Ni,Mn and Co)formulations,is a strategic approach to optimize performance,enhance safety and address cost and environmental considerations in the rapidly evolving field of energy storage.This study focuses on the cost issue related to lithium ion batteries by investigating the manganese rich NMC since manganese is more abundant and cost-effective.We doped MnCO3 with nickel and doped MnCO3 with cobalt then ran cluster expansion calculations to generate binary phases.The binary phase diagrams generated indicated that doping MnCO3 with nickel favours the Mn-rich side,while doping MnCO3 with cobalt favours 50%Mn-rich and 50%Co-rich.We further extracted the most stable structures from both binary diagrams and determined their electronic,mechanical and vibrational stabilities using DFT(density functional theory)calculations within the LDA(local gradient approximation)with Hubbard parameter(U).The electronic properties revealed that both materials are semiconductors due to their narrow energy band gap obtained while the mechanical properties showed that structures are mechanically stable since their necessary conditions for trigonal and triclinic systems were satisfied. 展开更多
关键词 Binary phase diagrams mechanical properties electronic conductivity phonon dispersion curves.
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Optimal parameter space for stabilizing the ferroelectric phase of Hf_(0.5)Zr_(0.5)O_(2) thin films under strain and electric fields
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作者 王侣锦 王聪 +4 位作者 周霖蔚 周谐宇 潘宇浩 吴幸 季威 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第7期509-517,共9页
Hafnia-based ferroelectric materials, like Hf_(0.5)Zr_(0.5)O_(2)(HZO), have received tremendous attention owing to their potentials for building ultra-thin ferroelectric devices. The orthorhombic(O)-phase of HZO is fe... Hafnia-based ferroelectric materials, like Hf_(0.5)Zr_(0.5)O_(2)(HZO), have received tremendous attention owing to their potentials for building ultra-thin ferroelectric devices. The orthorhombic(O)-phase of HZO is ferroelectric but metastable in its bulk form under ambient conditions, which poses a considerable challenge to maintaining the operation performance of HZO-based ferroelectric devices. Here, we theoretically addressed this issue that provides parameter spaces for stabilizing the O-phase of HZO thin-films under various conditions. Three mechanisms were found to be capable of lowering the relative energy of the O-phase, namely, more significant surface-bulk portion of(111) surfaces, compressive c-axis strain,and positive electric fields. Considering these mechanisms, we plotted two ternary phase diagrams for HZO thin-films where the strain was applied along the in-plane uniaxial and biaxial, respectively. These diagrams indicate the O-phase could be stabilized by solely shrinking the film-thickness below 12.26 nm, ascribed to its lower surface energies. All these results shed considerable light on designing more robust and higher-performance ferroelectric devices. 展开更多
关键词 Hf_(0.5)Zr_(0.5)O_(2) orthorhombic phase ferroelectric films phase stability thickness-dependent ternary phase diagrams
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