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Phase-field simulations of the effect of temperature and interface for zirconiumδ-hydrides

Chinese physics B 2024年第4期33卷 701-710页

作者：陈子航盛杰刘瑜施小明黄厚兵许可王越超武帅孙博刘海风宋海峰 School of Materials Science and Engineering Beijing Institute of TechnologyBeijing 100081China Advanced Research Institute of Multidisciplinary Science Beijing Institute of TechnologyBeijing 100081China Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China Department of Physics University of Science and Technology BeijingBeijing 100083China

Hydride precipitation in zirconium cladding materials can damage their integrity and *** temperature and material defects have a significant effect on the dynamic growth of *** this study,we have developed a phasefield model based on the assumption of elastic behaviour within a specific temperature range(613 K-653 K).This model allows us to study the influence of temperature and interfacial effects on the morphology,stress,and average growth rate of zirconium *** results suggest that changes in temperature and interfacial energy influence the length-to-thickness ratio and average growth rate of the hydride *** ultimate determinant of hydride orientation is the loss of interfacial coherency,primarily induced by interfacial dislocation defects and quantifiable by the mismatch degree *** escalation in interfacial coherency loss leads to a transition of hydride growth from horizontal to vertical,accompanied by the onset of redirection ***,redirection occurs at a critical mismatch level,denoted as qc,and remains unaffected by variations in temperature and interfacial ***,this redirection leads to an increase in the maximum stress,which may influence the direction of hydride crack *** research highlights the importance of interfacial coherency and provides valuable insights into the morphology and growth kinetics of hydrides in zirconium alloys.

关键词： zirconium hydride phase-field method temperature effect mismatch degree

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Dynamic mode decomposition of nonequilibrium electron-phonon dynamics:accelerating the firstprinciples real-time Boltzmann equation

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npj computational Materials 2024年第1期10卷 1970-1977页

作者： Ivan Maliyov Jia Yin Jia Yao Chao Yang Marco Bernardi Department of Applied Physics and Materials Science California Institute of TechnologyPasadenaCA 91125USA Applied Mathematics and Computational Research Division Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA Department of Physics California Institute of TechnologyPasadenaCA 91125USA

Nonequilibrium dynamics governed by electron–phonon(e-ph)interactions plays a key role in electronic devices and spectroscopies and is central to understanding electronic excitations in *** real-time Boltzmann transport equation(rt-BTE)with collision processes computed from first principles can describe the coupled dynamics of electrons and atomic vibrations(phonons).Yet,a bottleneck of these simulations is the calculation of e–ph scattering integrals on dense momentum grids at each time *** we show a data-driven approach based on dynamic mode decomposition(DMD)that can accelerate the time propagation of the rt-BTE and identify dominant electronic *** apply this approach to two case studies,high-field charge transport and ultrafast excited electron *** both cases,simulating only a short time window of~10%of the dynamics suffices to predict the dynamics from initial excitation to steady state using DMD *** of the momentum-space modes extracted from DMD sheds light on the microscopic mechanisms governing electron relaxation to a steady state or *** combination of accuracy and efficiency makes our DMD-based method a valuable tool for investigating ultrafast dynamics in a wide range of materials.

关键词： materials dynamics phonon

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Spectroscopy and molecule opacity investigation on excited states of SiS

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Chinese physics B 2024年第5期33卷 381-387页

作者：李瑞吕浩男桑纪群刘晓华梁桂颖吴勇 College of Teacher Education Qiqihar UniversityQiqihar 161006China National Key Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China Department of Physics College of ScienceQiqihar UniversityQiqihar 161006China School of Data Science and Artificial Intelligence Jilin Engineering Normal UniversityChangchun 130052China HEDPS Center for Applied Physics and TechnologyPeking UniversityBeijing 100084China

The SiS molecule,which plays a significant role in space,has attracted a great deal of attention for many *** to complex interactions among its low-lying electronic states,precise information regarding the molecular structure of SiS is *** obtain accurate information about the structure of its excited states,the high-precision multireference configuration interaction(MRCI)method has been *** method is used to calculate the potential energy curves(PECs)of the 18Λ–S states corresponding to the lowest dissociation limit of *** core–valence correlation effect,Davidson’s correction and the scalar relativistic effect are also included to guarantee the precision of the MRCI *** on the calculated PECs,the spectroscopic constants of quasi-bound and bound electronic states are calculated and they are in accordance with previous experimental *** transition dipole moments(TDMs)and dipole moments(DMs)are determined by the MRCI *** addition,the abrupt variations of the DMs for the 1^(5)Σ^(+)and 2^(5)Σ^(+)states at the avoided crossing point are attributed to the variation of the electronic *** opacity of SiS at a pressure of 100 atms is presented across a series of *** increasing temperature,the expanding population of excited states blurs the band boundaries.

关键词： SiS opacity excited state spectroscopic constant configuration interaction

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Influences of chemical reactions on polysulfide reduction reaction process on promotor surface in Li-S batteries

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Nano Research 2024年第4期17卷 2712-2718页

作者： Yufeng Luo Zhenhan Fang Zixin Hong Shaorong Duan Haitao Liu Hengcai Wu Qunqing Li Yuegang Zhang Shoushan Fan Wenhui Duan Jiaping Wang Tsinghua-Foxconn Nanotechnology Research Center Tsinghua UniversityBeijing 100084China Department of Physics Tsinghua UniversityBeijing 100084China Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China Frontier Science Center for Quantum Information Tsinghua UniversityBeijing 100084China

Polar promotors have been proven effective in catalyzing the polysulfide(PS)reduction reaction(PSRR)process in lithium-sulfur(Li-S)***,the promotor surface tends to be poisoned due to the accumulation of insoluble discharging products of lithium disulfide(Li_(2)S_(2))and lithium sulfide(Li_(2)S)during Li-S battery ***,we investigate the detailed PSRR mechanism on the surface of manganese sulfides(MnS)as a representative promoter by performing in-situ Raman mapping *** catalytic ability of MnS enables thorough electrochemical reduction of PSs to Li_(2)S_(2) and Li_(2)S on the MnS *** generated Li_(2)S_(2) and Li_(2)S then adsorb the dissolved PSs via chemical reactions among sulfur species during the subsequent PSRR *** phenomenon mitigates promotor poisoning and continuously improves the reversible ***,the assembled Li-S cell demonstrates excellent electrochemical performance after introducing a conductive interlayer containing a thin piece of carbon nanotube film and MnS promotors.

关键词： promotors polysulfides chemical reactions catalytic ability in-situ Raman measurements

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Vibronic effect study of ^(1)A_(2) state of H_(2)O and D_(2)O

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Chinese physics B 2024年第5期33卷 395-399页

作者：张倍源王礼涵朱剑辉徐卫青马子茹赵小利吴勇朱林繁 Department of Modern Physics University of Science and Technology of ChinaHefei 230026China Center for Transformative Science ShanghaiTech UniversityShanghai 201210China Department of Physics Yantai UniversityYantai 264005China Institute of Applied Physics and Computational Mathematics Beijing 100088China School of Physics and Information Technology Shaanxi Normal UniversityXi'an 710119China HEDPS Center for Applied Physics and TechnologyPeking UniversityBeijing 100084China

The generalized oscillator strengths of the dipole-forbidden excitations of the ^(1)A_(2) of H_(2)O and D_(2)O were calculated with the time dependent density functional theory,by taking into account the vibronic *** is found that the vibronic effect converts the dipole-forbidden excitation of the ^(1)A_(2) into a dipole-allowed one,which enhances the intensities of the corresponding generalized oscillator strength in the small squared momentum transfer *** present investigation shows that the vibronic effect of H_(2)O is slightly stronger than that of D_(2)O,which exhibits a clear isotopic effect.

关键词： water heavy water generalized oscillator strength vibronic effect isotope effect

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A review on hybridization of plasmonic and photonic crystal biosensors for effective cancer cell diagnosis

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NANOSCALE ADVANCES 2023年第23期5卷 6382-6399页

作者： Kumela, Alemayehu Getahun Gemta, Abebe Belay Hordofa, Alemu Kebede Birhanu, Ruth Mekonnen, Habtamu Dagnaw Sherefedin, Umer Weldegiorgis, Kinfe Department of Applied Physics School of Applied Natural Sciences Adama Science and Technology University Adama Ethiopia Email: alemayehu.getahun@astu.edu.et Email: abebebelay96@*** Department of Applied Physics School of Natural and Computational Sciences Bule Hora University Bule Hora Ethiopia

Cancer causes one in six deaths worldwide, and 1.6 million cancer patients face annual out-of-pocket medical expenditures. In response to these, portable, label-free, highly sensitive, specific, and responsive optical biosensors are under development. Therefore, in this review, the recent advances, advantages, performance analysis, and current challenges associated with the fabrication of plasmonic biosensors, photonic crystals, and the hybridization of both for cancer diagnosis are assessed. The primary focus is on the development of biosensors that combine different shapes, sizes, and optical properties of metallic and dielectric nanoparticles with various coupling techniques. The latter part discusses the challenges and prospects of developing effective biosensors for early cancer diagnosis using dielectric and metallic nanoparticles. These data will help the audience advance research and development of next-generation plasmonic biosensors for effective cancer diagnosis. Cancer causes one in six deaths worldwide, and 1.6 million cancer patients face annual out-of-pocket medical expenditures.

关键词： Biosensors

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Machine learning-based prediction of polaron-vacancy patterns on the TiO_(2)(110)surface

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npj computational Materials 2024年第1期10卷 2328-2336页

作者： Viktor C.Birschitzky Igor Sokolović Michael Prezzi Krisztián Palotás Martin Setvín Ulrike Diebold Michele Reticcioli Cesare Franchini Faculty of Physics and Center for Computational Materials Science University of ViennaViennaAustria Institute of Applied Physics TU WienViennaAustria Institute for Solid State Physics and Optics HUN-REN Wigner Research Center for PhysicsBudapestHungary Department of Surface and Plasma Science Faculty of Mathematics and PhysicsCharles UniversityPragueCzech Republic Dipartimento di Fisica e Astronomia Universitàdi BolognaBolognaItaly

The multifaceted physics of oxides is shaped by their composition and the presence of defects,which are often accompanied by the formation of *** simultaneous presence of polarons and defects,and their complex interactions,pose challenges for first-principles simulations and experimental *** this study,weleveragemachine learning and a first-principles database to analyze the distribution of surface oxygen vacancies(VO)and induced small polarons on rutile TiO_(2)(110),effectively disentangling the interactions between polarons and *** combining neural-network supervised learning and simulated annealing,we elucidate the inhomogeneous VO distribution observed in scanning probe microscopy(SPM).

关键词： polaron surface distribution

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Electron capture and excitation in intermediate-energy He^(2+)–H(1s,2s)collisions

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Chinese physics B 2024年第8期33卷 72-79页

作者：刘亚东贾聪聪马茗萱高翔刘玲吴勇陈向军王建国 Department of Modern Physics University of Science and Technology of ChinaHefei 230026China Institute of Applied Physics and Computational Mathematitics Beijing 100088China Institute of Modern Physics Key Laboratory of Nuclear Physics and Ion-Beam Application(MOE)Fudan UniversityShanghai 200433China

The semiclassical non-perturbative atomic orbital close-coupling approach has been employed to study the electron capture and excitation processes in He^(2+)-H(1s)and He^(2+)-H(2s)collision *** order to ensure the accuracy of our calculated cross sections,a large number of high excited states and pseudostates are included in the expansion basis sets which are centered on the target and projectile,*** total and partial charge transfer and excitation cross sections are obtained for a wide-energy domain ranging from 1 keV/amu to 200 keV/*** present calculations are also compared with the results from other theoretical *** cross section data are useful for the investigation of astrophysics and laboratory plasma.

关键词： atomic orbital close-coupling(AOCC)method inelastic collision processes electron capture and excitation

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A Compact Eulerian Interface-Capturing Algorithm for Compressible Multimaterial Elastic-Plastic Flows with Mie-Gr uneisen Equation of State

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Advances in applied Mathematics and Mechanics 2023年第2期15卷 485-521页

作者： Xiang Li Dong-Jun Ma Nan-Sheng Liu Pei Wang Institute of Applied Physics and Computational Mathematics Beijing 100094China Department of Modern Mechanics University of Science and Technology of ChinaHefeiAnhui 230027China Center for Applied Physics and Technology Peking UniversityBeijing 100871China

This paper presents an Eulerian diffuse-interface method using a high-order compact difference scheme for simulating elastic-plastic flows with the Mie–Gruneisen(MG)equation of state(EoS).For simulations of multimaterial problems,numerical errors were generated in the material discontinuities owing to inconsistent treatment of the convective *** on the normal-stress-based mechanical equilibrium assumption for elastic-plastic solids,we introduce an improved form of the consistent localized artificial diffusivity(LAD)method to ensure an oscillation-free interface for velocity and normal *** proposed algorithm uses a hyperelastic model.A mixture type of the model system was formed by combining the conservation equations for the basic conserved variables,an equation of a unified deviatoric tensor describing solid deformation,and an additional set of equations for solving the material quantities in the MG *** one-and two-dimensional problems with various discontinuities,including the elastic-plastic Richtmyer–Meshkov instability,were considered for testing the proposed method.

关键词： Multimaterial elastic-plastic flow Eulerian solid-dynamics high-order accurate schemes compact finite difference localized artificial diffusivity

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Machine learning potential assisted exploration of complex defect potential energy surfaces

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npj computational Materials 2024年第1期10卷 3017-3023页

作者： Chao Jiang Chris A.Marianetti Marat Khafizov David H.Hurley Computational Mechanics and Materials Department Idaho National LaboratoryIdaho FallsID 83415USA Department of Applied Physics and Applied Mathematics Columbia UniversityNew YorkNY 10027USA Department of Mechanical and Aerospace Engineering The Ohio State UniversityColumbusOH 43210USA Materials Science and Engineering Department Idaho National LaboratoryIdaho FallsID 83415USA

Atomic-scale defects generated in materials under both equilibrium and irradiation conditions can significantly impact their physical and mechanical *** the energetically most favorable ground-state configurations of these defects is an important step towards the fundamental understanding of their influence on the performance of materials ranging from photovoltaics to advanced nuclear ***,using fluorite-structured thorium dioxide(ThO_(2))as an exemplar,we demonstrate how density functional theory and machine learning interatomic potential can be synergistically combined into a powerful tool that enables exhaustive exploration of the large configuration spaces of small point defect *** study leads to several unexpected discoveries,including defect polymorphism and ground-state structures that defy our physical *** physical origins of these unexpected findings are elucidated using a local cluster expansion model developed in this work.

关键词： properties defect potential

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