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Ab Initio Calculations of the Electronic Structures of Copper Pyrites CuS2, CuSe2 and CuTe2

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Journal of Materials Science & Technology 2004年第4期20卷 429-431页

作者： zhufeng hou, Aiyu LI, Zizhong ZHU and Meichun HUANGDepartment of Physics, Xiamen University, Fujian 361005, China Dept. of Phys. Xiamen Univ. Xiamen 361005 China

The electronic structures of CuS2, CuSe2 and CuTe2 with pyrite structures, within the framework the density-functional theory have been investigated. The calculated results explained the recent experimental results which show that there is no clear indication of strong electron correlations in the electronic properties of Cu pyrites, due to the dominant chalcogen p character rather than d characteristic of Cu at the Fermi level.

关键词： Ab initio calculations Copper pyrites Electronic structures

Bayesian optimization based on a unified figure of merit for accelerated materials screening:A case study of halide perovskites

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Science China Materials 2020年第6期63卷 1024-1035页

作者： Xiwen Chen Chen Wang Zhenzhu Li zhufeng hou Wan-Jian Yin College of Energy Soochow Institute for Energy and Materials Innovations(SIEMIS)and Jiangsu Provincial Key Laboratory for Advanced Carbon Materials and Wearable Energy TechnologiesSoochow UniversitySuzhou 215006China State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhou 350002China Key Lab of Advanced Optical Manufacturing Technologies of Jiangsu Province&Key Lab of Modern Optical Technologies of Education Ministry of China Soochow UniversitySuzhou 215006China

The figure of merit is of crucial importance in materials design to search for candidates with optimal *** the field of photovoltaics,the bandgap(E_g)is a well-recognized figure of merit for screening solar cell absorbers subject to the Shockley-Queisser *** this paper,the bandgap as the figure of merit is challenged since an ideal solar cell absorber requires multiple criteria such as stability,optical absorption,and carrier *** criteria make the quantitative description of material candidates difficult and computationally *** halide perovskites as an example,we combine thermodynamic stability(ΔHd)and Eginto a unified figure of merit and use Bayesian optimization(BO)to accelerate materials *** have found that,in comparison to an exhaustive search via multiple parameters,BO based on the unified figure of merit can screen optimal candidates(E_g,PBEbetween 0.6–1.2 eV,ΔHd>-29 meV per atom)more ***,the proposed method opens a viable route for the search of optimal solar cell absorbers from a large amount of material candidates with less computational cost.

关键词： descriptor machine learning Bayesian optimization DFT calculations

钼硫碘纳米线结构特性和化学改性的理论研究(英文)

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催化学报 2010年第7期31卷 739-746页

作者：温书豪侯柱锋刘建勇何国钟中国科学院大连化学物理研究所分子反应动力学国家重点实验室辽宁大连116023 复旦大学物理系上海200433

采用第一性原理密度泛函理论研究了纳米线结构的钼硫碘材料. 结构的理论模拟结果显示, 钼硫碘纳米线机械性能很高, 且其形变过程中显示出一种特殊的磁滞现象. 形成能、投影态密度以及电荷密度的计算结果显示, 使用电负性接近硫的碳元素... 详细信息

采用第一性原理密度泛函理论研究了纳米线结构的钼硫碘材料. 结构的理论模拟结果显示, 钼硫碘纳米线机械性能很高, 且其形变过程中显示出一种特殊的磁滞现象. 形成能、投影态密度以及电荷密度的计算结果显示, 使用电负性接近硫的碳元素可对钼硫碘纳米线化学改性同时不失去其良好的结构性能和电子性能. 该结果为化学改性钼硫碘纳米线材料应用于催化提供了依据. 这些钼硫碘纳米线材料将在纳米电子学、纳米机械学、催化、纳米限域等研究中有潜在应用.

关键词：钼硫碘纳米线密度泛函理论结构特性化学改性投影态密度电荷密度

Preparation of Laser Cladding Coating Undercooling Cu-based Alloy and Co on Non-equilibrium Solidification Structure

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Journal of Wuhan University of Technology(Materials Science) 2024年第2期39卷 463-472页

作者：田徐铭 CAO Shichao hou Kai hou Xiaopeng WANG Hongfu 张煜 Department of Outpatient Xinzhou People’s HospitalXinzhou 034099China School of Mechanical Engineering North University of ChinaTaiyuan 030051China Department of Neurosurgery Xinzhou People’s HospitalXinzhou 034099China Department of Orthopedics Xinzhou People’s HospitalXinzhou 034099China

The effect of the gradient content of Co element on the solidification process of Cu-based alloy under deep under cooling conditions was *** non-equilibrium solidification structure of the under cooled alloy samples were *** is found that the rapidly solidified alloy has undergone twice grain refinement during the undercooling *** and significance of the maximum undercooling refinement structure of Cu60Ni35Co5 at T=253 K were ***-density defects were observed,such as dislocations,stacking faults networks,and twinning *** standard FCC diffraction pattern represents that it is still a single-phase *** on the metallographic diagram,EBSD and TEM data analysis,it is illustrated that the occurrence of grain refinement under high undercooling is due to stress induced *** addition,the laser cladding technology is used to coat Co-based alloy(Stellite12) coating on 304 stainless steel substrate;the microstructure of the coating cross-section was *** was found that the microstructure of the cross-section is presented as columnar crystals,planar crystals,and disordered growth direction,so that the coating has better hardness and wear *** electrochemical corrosion of the substrate and coating,it can be seen that the Co and Cr elements present in the coating are more likely to form a dense passivation film,which improved the corrosion resistance of the coating.

关键词： non-equilibrium solidification structure undercooling recrystallization laser cladding coating

Integral Operators Between Fock Spaces

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Chinese Annals of Mathematics,Series B 2024年第2期45卷 265-278页

作者： Yongqing LIU Shengzhao hou School of Mathematics and Statistics Changshu Institute of TechnologySuzhou 215006JiangsuChina School of Mathematical Sciences Soochow UniversitySuzhou 215006JiangsuChina

In this paper,the authors study the integral operator■induced by a kernel functionφ(z,·)∈F_α~∞between Fock *** 1≤p≤∞,they prove that S_φ:F_α^(1)→F_α^(p)is bounded if and only if■where k_(a)is the normali... 详细信息

关键词： Fock spaces Integral operators Normalized reproducing kernel

In-Plane Dynamic Crushing Behaviors of a Vertex-Based Hierarchical Auxetic Honeycomb

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Acta Mechanica Solida Sinica 2024年第1期37卷 53-62页

作者： Yichen Zan Xiuhui hou Zichen Deng School of Mechanics Civil Engineering and ArchitectureNorthwestern Polytechnical UniversityXi'an 710072China MIIT Key Laboratory of Dynamics and Control of Complex Systems Northwestern Polytechnical UniversityXi'an 710072China School of Aeronautics Northwestern Polytechnical UniversityXi'an 710072China State Key Laboratory of Structural Analysis Optimization and CAE Software for Industrial EquipmentDalian University of TechnologyDalian 116024China

Auxetic metamaterials,which exhibit the negative Poisson’s ratio(NPR)effect,have found wide applications in many engineering ***,their high porosity inevitably weakens their bearing capacity and impact *** improve the energy absorption efficiency of auxetic honeycombs,a novel vertex-based hierarchical star-shaped honeycomb(VSH)is designed by replacing each vertex in the classical star-shaped honeycomb(SSH)with a newly added self-similar *** analytical model is built to investigate the Young’s modulus of VSH,which shows good agreement with experimental results and numerical *** in-plane dynamic crushing behaviors of VSH at three different crushing velocities are investigated,and empirical formulas for the densification strain and plateau stress are *** results reveal more stable deformation modes for VSH,attributed to the addition of self-similar star-shaped ***,compared with SSH under the same relative densities,VSH exhibits better specific energy absorption and higher plateau ***,VSH is verified to be a better candidate for energy absorption while maintaining the auxetic *** study is expected to provide a new design strategy for auxetic honeycombs.

关键词： Vertex-based hierarchical star-shaped honeycomb Auxetic honeycomb Energy absorption Plateau stress Negative Poisson's ratio

An Improved Method for Approximating the Infinite-Horizon Value Function of the Discrete-Time Switched LQR Problem

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Journal of Systems Science & Complexity 2024年第1期37卷 22-39页

作者： hou Tan LI Yuanlong LIN Zongli Department of Automation Shanghai Jiao Tong UniversityShanghai 200240China Key Laboratory of System Control and Information Processing Ministry of Education of ChinaShanghai 200240China Shanghai Engineering Research Center of Intelligent Control and Management Shanghai 200240China Charles L.Brown Department of Electrical and Computer Engineering University of VirginiaCharlottesvilleVA 22904-4743USA

This paper considers the problem of approximating the infinite-horizon value function of the discrete-time switched LQR *** particular,the authors propose a new value iteration method to generate a sequence of monotonically decreasing functions that converges exponentially to the value *** method facilitates us to use coarse approximations resulting from faster but less accurate algorithms for further value iteration,and thus,the proposed approach is capable of achieving a better approximation for a given computation time compared with the existing *** numerical examples are presented in this paper to illustrate the effectiveness of the proposed method.

关键词： Optimal control switched linear systems switched LQR problem.

Theoretical study on the stability of nanobubbles and its verification in molecular dynamics simulation

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Particuology 2024年第4期87卷 99-105页

作者： Sheng Mi Chaofeng hou Wei Ge School of Chemical Engineering and Technology Tianjin UniversityTianjin300072China State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing.100190China School of Chemical Engineering University of Chinese Academy of SciencesBeijing100049China

The stability of vapor nanobubbles in bulk liquid was investigated theoretically and the critical bubble size was derived from macroscale thermodynamic equations,below which the system destabilizes with sharp drop in *** critical size was quantitatively verified in molecular dynamic simulation using the Lennard-Jones model of argon,where stronger attraction between the molecules at lower density is found to contribute most to the drop of system pressure and,as the Laplace pressure on the curved bubble interface fails to balance the pressure difference across the interface,the bubbles become *** theoretical model could be extended to other systems where reliable equations of state and interfacial tension are available.

关键词： Nanobubble Stability Phase diagram Critical size

复方珍珠草丸联合西药治疗慢性乙型病毒性肝炎随机平行对照研究

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实用中医内科杂志 2015年第3期29卷 89-91页

作者：侯丰湖北省建始县中医院内科湖北建始445300

[目的]观察复方珍珠草丸联合西药治疗慢性乙型肝炎疗效。[方法]使用随机平行对照方法,将414例门诊及住院患者按抛硬币法简单随机分为两组。治疗前后做乙肝病毒标志物(两对半),乙肝DNA,肝功能、肾功能、三大常规检查。对照组186例干扰素,... 详细信息

[目的]观察复方珍珠草丸联合西药治疗慢性乙型肝炎疗效。[方法]使用随机平行对照方法,将414例门诊及住院患者按抛硬币法简单随机分为两组。治疗前后做乙肝病毒标志物(两对半),乙肝DNA,肝功能、肾功能、三大常规检查。对照组186例干扰素,106U/次,1次/d,肌注;拉米呋定,0.1g/次,1次/d;肌苷,0.4g/次,2次/d;肝太乐,0.1g/次,3次/d;维生素C,0.1g/次,3次/d。治疗组228例复方珍珠草丸(珍珠草500g,黄芪200g,丹参120g,制鳖甲100g,败酱草120g,太子参105g,三七60g,五味子醋制120g,枸杞子150g,土鳖虫60g,鸡内金、熟黄精各120g),磨粉,水泛为丸,6g/次,2次/d;西药治疗同对照组。连续治疗180d为1疗程。观测临床症状、HBV、肝功能复常率、不良反应。治疗1疗程,判定疗效。[结果]治疗组显效95例,有效108例,无效25例,总有效率89.04%。对照组显效61例,有效75例,无效50例,总有效率73.11%。治疗组疗效优于对照组(P<0.05)。HBV指标两组均有改善(P<0.05,P<0.01),治疗组改善优于对照组(P<0.05)。肝功能复常率治疗组改善优于对照组(P<0.05)。[结论]复方珍珠草丸联合西药治疗慢性乙型肝炎疗效满意,无副作用,值得推广。

关键词：慢性乙型肝炎复方珍珠草丸干扰素拉米呋定肌苷肝太乐维生素C HBV 肝功能复常率中西医综合治疗随机平行对照研究