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Electron–phonon physics from first principles using the EPW code

npj Computational Materials 2023年第1期9卷 707-732页

作者： Hyungjun Lee Samuel Poncé Kyle Bushick Samad Hajinazar Jon Lafuente-Bartolome Joshua Leveillee Chao Lian Jae-Mo Lihm Francesco Macheda Hitoshi Mori Hari Paudyal weng hong sio Sabyasachi Tiwari Marios Zacharias Xiao Zhang Nicola Bonini Emmanouil Kioupakis Elena R.Margine Feliciano Giustino Oden Institute for Computational Engineering and Sciences The University of Texas at AustinAustinTX 78712USA Department of Physics The University of Texas at AustinAustinTX 78712USA European Theoretical Spectroscopy Facility Institute of Condensed Matter and NanosciencesUniversitécatholique de LouvainBE-1348 Louvain-la-NeuveBelgium Department of Materials Science and Engineering University of MichiganAnn ArborMI 48109USA Department of Physics Applied Physics and AstronomyBinghamton University-SUNYBinghamtonNY 13902USA Department of Physics and Astronomy Seoul National UniversitySeoul 08826Korea Department of Physics King’s College LondonStrandLondon WC2R 2LSUK Istituto Italiano di Tecnologia Graphene LabsVia Morego 30I-16163 GenovaItaly Institute of Applied Physics and Materials Engineering University of MacaoMacaoSAR 999078P.R.China University of Rennes INSA RennesCNRSInstitut FOTON-UMR 6082F-35000 RennesFrance Department of Chemistry University at BuffaloBuffaloNY 14260USA

EPW is an open-source software for ab initio calculations of electron–phonon interactions and related materials *** code combines density functional perturbation theory and maximally localized Wannier functions to efficiently compute electron–phonon coupling matrix elements,and to perform predictive calculations of temperature-dependent properties and phonon-assisted quantum processes in bulk solids and low-dimensional ***,we report on significant developments in the code since 2016,namely:a transport module for the calculation of charge carrier mobility under electric and magnetic fields using the Boltzmann transport equation;a superconductivity module for calculations of phonon-mediated superconductors using the anisotropic multi-band Eliashberg theory;an optics module for calculations of phonon-assisted indirect transitions;a module for the calculation of small and large polarons without supercells;and a module for calculating band structure renormalization and temperature-dependent optical spectra using the special displacement *** each capability,we outline the methodology and implementation and provide example calculations.

关键词： phonon Electron solids

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Unraveling Iterative Control Structures from Business Processes

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Journal of Computer Science & Technology 2021年第1期36卷 158-190页

作者： Yain-Whar Si weng-hong Yung Department of Computer and Information Science University of MacaoMacaoChina

Iterative control structures allow the repeated execution of tasks,activities or sub-processes according to the given conditions in a process *** control structures can significantly increase the risk of triggering temporal exceptions since activities within the scope of these control structures could be repeatedly executed until a predefined condition is *** this paper,we propose two approaches to unravel iterative control structures from process *** first approach unravels loops based on zero-one *** second approach unravels loops based on branching probabilities assigned at split *** proposed methods can be used to unfold structured loops,nested loops and crossing *** the unfolded model does not contain any iterative control structures,it can be used for further analysis by process designers during the modeling *** proposed methods are implemented based on workflow graphs,and therefore they are compatible with modeling languages such as Business Process Modelling Notation(BPMN).In the experiments,the execution behavior of unfolded process models is compared against the original models based on the concept of *** results reveal that runs generated from the original models can be correctly executed in the unfolded BPMN models that do not contain any loops.

关键词： business process management iterative control structure unravelling zero-one principle branching probability

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Effect of Bi/Si Ratio of BiBSi Glass on Its Structure, Properties and Laser Sealing Shear Strength for Vacuum Glazing

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Journal of Wuhan University of Technology(Materials Science) 2025年第1期40卷 13-24页

作者： LIU Wei JIAO Jinxu LUO Dusha ZHOU Junjie SHI Lifen WANG Weiwei LI Changqing WANG Peng XIONG Dehua LI hong State Key Laboratory of Silicate Materials for Architectures Wuhan University of TechnologyWuhan 430070China Silica-Based Materials Laboratory of Anhui Province CNBM Research Institute for Advanced Glass Materials Group Co.LtdBengbu 233018China State Key Laboratory of Advanced Technology for Float Glass CNBM Research Institute for Advanced Glass Materials Group Co.LtdBengbu 233018China

The low-melting glass of Bi2O_(3)-B2O_(3)-sio_(2)(BiBSi)system was used for the first time for laser sealing of vacuum *** the condition of constant boron content,how the structure and properties vary with Bi/Si ratio in low-melting glass was *** addition,the relationships between laser power,low-melting glass solder with different Bi/Si ratios and laser sealing shear strength were *** results show that a decrease in the Bi/Si ratio can cause a contraction of the glass network of the low-melting glass,leading to an increase of its characteristic temperature and a decrease of its coefficient of thermal *** laser sealing,the copper ions in the low-melting glass play an endothermic role.A change in the Bi/Si ratio will affect the valence state transition of the copper ions in the low-melting *** absorbance of the low-melting glass does not follow the expected correlation with the Bi/Si ratio,but shows a linear correlation with the content of divalent copper *** greater the concentration of divalent copper ions,the greater the absorbance of the low-melting glass,and the lower the laser power required for laser *** shear strength of the low melting glass solder after laser sealing was tested,and it was found that the maximum shear strength of Z1 glass sample was the highest up to 2.67 MPa.

关键词： Bi2O_(3)-B2O_(3)-sio_(2)(BiBSi) Bi/Si ratio low-melting glass laser sealing vacuum glazing

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HYDRODYNAMIC CHARACTERISTICS AND SEISMIC ANALYSIS OF OFFSHORE CYLINDRICAL STRUCTURE-FLUID-SOIL SYSTEMS

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Journal of Hydrodynamics 1991年第3期3卷 79-87页

作者： Jia-ju, Bi hong, Zhuang Xiu-ling, weng Tongi Univ Shangkai China

An analytical method is developed to solve the coupled vibration problem of a vertical elastic circular cylindrical structure founded on homogeneous elastic soil with surrounding fluid. An improved mathematical model is adopted by which not only the structure-fluid interaction but also the influence of soil are considered. The frequency-dependent radiation added mass and hydrodynamic radiation damping are expressed in closed form, and are compared with generalized mass and damping respectively. Their variations with the exciting frequency are studied as well. A discussion of the influences of structure fluid interaction and structure-soil interaction upon hydrodynamic loading is given.

关键词： Computers Applications Fluid Mechanics Foundations Soil Structure Interaction Hydrodynamics Mathematical Models

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Seismic failure modes and seismic safety of Hardfill dam

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Water Science and Engineering 2013年第2期6卷 199-214页

作者： Kun XIONG Yong-hong weng Yun-long H Changjiang Institute of Survey Planning Design and Research National Dam Safety Research Center State Key Laboratory of Water Resources and Hydropower Engineering Science Wuhan University State Key Laboratory of Hydraulics and Mountain River Engineering Sichuan University

Based on microscopic damage theory and the finite element method, and using the Weibull distribution to characterize the random distribution of the mechanical properties of materials, the seismic response of a typical Hardfill dam was analyzed through numerical simulation during the earthquakes with intensities of 8 degrees and even greater. The seismic failure modes and failure mechanism of the dam were explored as well. Numerical results show that the Hardfill dam remains at a low stress level and undamaged or slightly damaged during an earthquake with an intensity of 8 degrees. During overload earthquakes, tensile cracks occur at the dam surfaces and extend to inside the dam body, and the upstream dam body experiences more serious damage than the downstream dam body. Therefore, under the seismic conditions, the failure pattern of the Hardfill dam is the tensile fracture of the upstream regions and the dam toe. Compared with traditional gravity dams, Hardfill dams have better seismic performance and ~reater seismic safety.

关键词： Hardfill dam, seismic failure mode, seismic safety microscopic damage model

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Syntheses and Crystal Structures of Sm(OAr)+2(THF)+3·THF and Sm(OAr)_2(DME)_2 (Ar =C_6H_2-tert-Bu_3-2,4,6)

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Chinese Journal of Structural Chemistry 2005年第10期24卷 1152-1156页

作者： YUAN Fu-Gen ZHU Xue-Hua weng Lin-hong Department of Chemistry University of Science and Technology ofSuzhou Suzhou 215009 China Department of Chemistry Fudan University Shanghai 200433 China

Reaction of SmI2（THF）x with 2 equivalents of NaOAr （Ar = C6H2-tert-Bu3-2,4,6） in THF affords a divalent complex of Sm（OAr）2（THF）yTHF 1 in 90.8% yield. Treatment of 1 with 1,2-dimethoxyethane （DME） leads to the ligand-exchange reaction, and a DME-solvated complex of Sm（OAr）2（DME）2 2 was obtained. Complex 1 crystallizes in monoclinic, space group P21/c with a = 10.366（5）, b = 33.024（15）, c = 16.123（7） A, β = 93.197（8）°, V = 5511 （4） A^3, Z = 4, C52H90O6Sm, Mr = 961.59, Dc = 1.159 g/cm^3, F（000） = 2048,μ（MoKα） = 1.107 mm^-1, R = 0.0844 and wR = 0.1401 for 4694 observed reflections. Complex 2 crystallizes in monoclinic, space group C2/c with a = 27.222（5）, b = 10.6140（19）, c = 17.398（4） A, β = 110.245（3）°, V = 4716.4（16） A^3, Z = 4, C44H78O6Sm, Mr = 853.41, Dc = 1.202 g/cm^3, F（000） = 1808,μ（MoKα） = 1.285 mm^-1, R = 0.0361 and wR = 0.0830 for 5210 observed reflections.

关键词： divalent samarium aryloxide azobenzene

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Notch3 regulates the activation of hepatic stellate cells

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World Journal of Gastroenterology 2012年第12期18卷 1397-1403页

作者： Yi-Xiong Chen Zhi-hong weng Shu-Ling Zhang Depart-ment of Hepatology and Infectious Disease Union HospitalTongji Medical College Huazhong University of Science andTechnology Wuhan 430022 Hubei Province China

AIM： To investigate whether Notch signaling is involved in liver fibrosis by regulating the activation of hepatic stellate cells （HSCs）.METHODS： Immunohistochemistry was used to detect the expression of Notch3 in fibrotic liver tissues of patients with chronic active hepatitis. The expression of Notch3 in HSC-T6 cells treated or not with transforming growth factor （TGF）-β1 was analyzed by iramunofluorescence staining, The expression of Notch3 and myofibroblastic marker （z-smooth muscle actin （（z-SMA） and collagen 1 in HSC-T6 cells transfected with pcDNA3. I-N3ICD or control vector were detected by Western blotting and immunofluorescence staining. Moreover, effects of Notch3 knockdown in HSC-T6 by Notch3 siRNA were investigated by Western blotting and immunofluorescence staining.RESULTS： The expression of Notch3 was significantly up-regulated in fibrotic liver tissues of patients withchronic active hepatitis, but not detected in normal liver tissues. Active Notch signaling was found in HSC-T6 cells. TGF-β1 treatment led to up-regulation of Notch3 expression in HSC-T6 cells, and over-expression of Notch3 increased the expression of α-SMA and collagen I in HSC-T6 without TGF-β1 treatment. Interestingly, transient knockdown of Notch3 decreased the expression of myofibroblastic marker and antagonized TGF-β1 induced expression of α-SMA and collagen I in HSC-T6.CONCLUsioN： Notch3 may regulate the activation of HSCs, and the selective interruption of Notch3 may provide an anti -fibrotic strategy in hepatic fibrosis.

关键词： Notch signaling Myofibroblast Liver fibrosis Hepatic stellate cells siRNA

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Grain and dendrite refinement of A356 alloy with Al-Ti-C-RE master alloy

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Rare Metals 2013年第1期32卷 12-17页

作者： hong-Liang Zhao Jin-Sheng Yue Ya Gao Kang-Rong weng College of Materials Science and Engineering Zhengzhou University

Commercial A356 alloy was refined with a homemade A1-5Ti-0.25C-2RE master alloy, and the microstructure and macrostructure of the refined alloy were investigated. The results show that the grain refining effect of A356 is poor by the addition level of 0.5 wt% master alloy, but when the level reaches 3.0 wt% the grain can get a satisfactory refining effect. Dendrite of A356 can be effectively refined by addition of 0.5 wt% master alloy; however, the refining effect is not significantly improved by further increasing the addition of master alloy. Grain and dendrite refining effects are compared in this article, and the results show that the grain and dendrite exhibit different refining effects with the same addition level of master alloy. Dendrite is easier to reach the optimal refining effect than grain.

关键词： A1-Ti-C-RE A356 Grain refiner Secondary dendrite arm spacing (SDAS)

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Molten salt electrochemical modulation of Ni/Co nanoparticles onto N-doped carbon for oxygen reduction

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Journal of Energy Chemistry 2022年第11期31卷 212-217,I0007页

作者： Xinxin Liang Jialin Chen Biao hong Tingting Wan Wei weng Wei Xiao College of Chemistry and Molecular Sciences Hubei Key Laboratory of Electrochemical Power SourcesWuhan UniversityWuhan 430072HubeiChina Zijin School of Geology and Mining Fujian Key Laboratory of Green Extraction and High-value Utilization of Energy MetalsFuzhou UniversityFuzhou 350108FujianChina Queen Marry University of London Engineering School Northwestern Polytechnical UniversityXi’an 710129ShaanxiChina

Activation of oxygen over non-precious materials has been an imperative task to develop efficient electrochemical energy storage and conversion such as fuel cells and metal-air ***,a molten salt electrochemical modulation of metal-nitrogen-carbon based compounds(M–N–C)is *** electrochemical treatment of polydopamine-coated NiCo_(2)O_(4)(NiCo_(2)O_(4)@PDA)in molten Li_(2)CO_(3)-Na_(2)CO_(3)-K_(2)CO_(3)at 500℃,Ni/Co bimetal-nitrogen-carbon catalyst(denoted as Ni/Co@NC)consisting of Ni-Co nanoparticles anchoring on porous nitrogen-doped carbon is constructed and evaluated as electrocatalysts towards the oxygen reduction reaction(ORR).Experimental and calculation results confirm that alloying of Ni-Co and nitrogen doping to carbon enhances the rate-determining transformation of*OH intermediate during *** Ni/Co@NC hence shows an ORR activity comparable with the commercial Pt/C.

关键词： Oxygen reduction Metal-nitrogen-carbon Electrochemistry Molten salt Bimetal modulation

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Current development in quantitative phase-field modeling of solidification

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Journal of Iron and Steel Research International 2017年第9期24卷 865-878页

作者： Xiang-lei Dong Hui Xing Kang-rong weng hong-liang Zhao College of Materials Science and Engineering Zhengzhou UniversityZhengzhou 450001HenanChina Shaanxi Key Laboratory for Condensed Matter Structure and Properties Northwestern Polytechnical UniversityXi'an 710129ShaanxiChina State Key Laboratory of Solidification Processing Northwestern Polytechnical UniversityXi'an 710072ShaanxiChina

The quantitative phase-field simulations were reviewed on the processes of solidification of pure metals and *** quantitative phase-field equations were treated in a diffuse thin-interface limit,which enabled the quantitative links between interface dynamics and model parameters in the quasi-equilibrium *** a result,the quantitative modeling is more effective in dealing with microstructural pattern formation in the large scale simulations without any spurious kinetic *** development of the quantitative phase-field models in modeling the formation of microstructures such as dendritic structures,eutectic lamellas,seaweed morphologies,and grain boundaries in different solidified conditions was also reviewed with the purpose of guiding to find the new prospect of applications in the quantitative phase-field simulations.

关键词： Phase-field modeling Liquid-solid interface Solidification Dendritic growth Microstructural formation

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