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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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Phase-coherence dynamics of frequency-comb emission via high-order harmonic generation in few-cycle pulse trains

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Chinese Physics B 2023年第3期32卷 205-211页

作者：梁畅通张晶晶李鹏程 Research Center for Advanced Optics and Photoelectronics Department of PhysicsCollege of ScienceShantou UniversityShantou 515063China Key Laboratory of Intelligent Manufacturing Technology of the Ministry of Education Shantou UniversityShantou 515063China Institute of Applied Physics and Computational Mathematics Beijing 100088China

Frequency-comb emission via high-order harmonic generation(HHG)provides an alternative method for the coherent vacuum ultraviolet(VUV)and extreme ultraviolet(XUV)radiation at ultrahigh repetition *** particular,the temporal and spectral features of the HHG were shown to carry profound insight into frequency-comb emission *** we present an ab initio investigation of the temporal and spectral coherence of the frequency comb emitted in HHG of He atom driven by few-cycle pulse *** find that the emission of frequency combs features a destructive and constructive coherences caused by the phase interference of HHG,leading to suppression and enhancement of frequency-comb *** results reveal intriguing and substantially different nonlinear optical response behaviors for frequency-comb emission via *** dynamical origin of frequency-comb emission is clarified by analyzing the phase coherence in HHG processes in *** results provide fresh insight into the experimental realization of selective enhancement of frequency comb in the VUV–XUV regimes.

关键词： high-order harmonic generation frequency comb time-dependent Schro¨dinger equation intense laser field systems

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Towards understanding structure–property relations in materials with interpretable deep learning

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npj computational Materials 2023年第1期9卷 157-168页

作者： Tien-Sinh Vu Minh-Quyet Ha Duong-Nguyen Nguyen Viet-Cuong Nguyen Yukihiro Abe Truyen Tran Huan Tran Hiori Kino Takashi Miyake Koji Tsuda Hieu-Chi Dam Japan Advanced Institute of Science and Technology NomiIshikawaJapan HPC SYSTEMS Inc. MinatoTokyoJapan Applied Artificial Intelligence Institute Deakin UniversityGeelongVICAustralia School of Materials Science and Engineering Georgia Institute of TechnologyAtlantaGAUSA Research and Services Division of Materials Data and Integrated System National Institute for Materials ScienceTsukubaIbarakiJapan Research Center for Computational Design of Advanced Functional Materials National Institute of Advanced Industrial Science and TechnologyTsukubaIbarakiJapan Department of Computational Biology and Medical Sciences Graduate School of Frontier SciencesUniversity of TokyoKashiwa-shiChiba-kenJapan International Center for Synchrotron Radiation Innovation Smart(SRIS) Tohoku UniversityAoba-kuSendaiJapan

Deep learning(DL)models currently employed in materials research exhibit certain limitations in delivering meaningful information for interpreting predictions and comprehending the relationships between structure and material *** address these limitations,we propose an interpretable DL architecture that incorporates the attention mechanism to predict material properties and gain insights into their structure–property *** proposed architecture is evaluated using two well-known datasets(the QM9 and the Materials Project datasets),and three in-house-developed computational materials ***–test–split validations confirm that the models derived using the proposed DL architecture exhibit strong predictive capabilities,which are comparable to those of current state-of-the-art ***,comparative validations,based on first-principles calculations,indicate that the degree of attention of the atoms’local structures to the representation of the material structure is critical when interpreting structure–property relationships with respect to physical *** properties encompass molecular orbital energies and the formation energies of *** proposed architecture shows great potential in accelerating material design by predicting material properties and explicitly identifying crucial features within the corresponding structures.

关键词： properties property structure

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Interpretable machine learning optimization(InterOpt)for operational parameters:A case study of highly-efficient shale gas development

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Petroleum science 2023年第3期20卷 1788-1805页

作者： Yun-Tian Chen Dong-Xiao Zhang Qun Zhao De-Xun Liu Eastern Institute for Advanced Study Zhejiang315200China Department of Mathematics and Theories Peng Cheng LaboratoryGuangdong518055China National Center for Applied Mathematics Shenzhen(NCAMS) Southern University of Science and TechnologyGuangdong518055China Research Institute of Petroleum Exploration and Development CNPCBejing100083China

An algorithm named InterOpt for optimizing operational parameters is proposed based on interpretable machine learning,and is demonstrated via optimization of shale gas *** consists of three parts:a neural network is used to construct an emulator of the actual drilling and hydraulic fracturing process in the vector space(i.e.,virtual environment);:the Sharpley value method in inter-pretable machine learning is applied to analyzing the impact of geological and operational parameters in each well(i.e.,single well feature impact analysis):and ensemble randomized maximum likelihood(EnRML)is conducted to optimize the operational parameters to comprehensively improve the efficiency of shale gas development and reduce the average *** the experiment,InterOpt provides different drilling and fracturing plans for each well according to its specific geological conditions,and finally achieves an average cost reduction of 9.7%for a case study with 104 wells.

关键词： Interpretable machine learning Operational parameters optimization Shapley value Shale gas development Neural network

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Photocatalytic degradation of antibiotic sulfamethizole by visible light activated perovskite LaZnO_(3)

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Journal of Environmental sciences 2024年第10期144卷 212-224页

作者： Bui The Huy XCuong Nguyen Vu Khac Hoang Bui Nguyen Ngoc Tri Iqra Rabani Nhu Hoa Thi Tran Quang Viet Ly Hai Bang Truong Major of Biomedical Engineering Division of Smart HealthcareCollege of Information Technology and ConvergencePukyong National UniversityBusan 48513Korea Center for Advanced Chemistry Institute of Research and DevelopmentDuy Tan UniversityDa Nang 550000Viet Nam Faculty of Environmental and Chemical Engineering Duy Tan UniversityDa Nang 550000Viet Nam Department of Environment and Energy Sejong UniversitySeoul 05006Korea Lab of Computational Chemistry and Modelling Department of ChemistryFaculty of Natural SciencesQuy Nhon UniversityQuy NhonViet Nam Department of Nanotechnology and Advanced Materials Engineering Sejong UniversitySeoul 05006Korea Faculty of Materials Science and Technology University of ScienceHo Chi Minh City 700000Viet Nam Vietnam National University Ho Chi Minh City 700000Viet Nam Department of Environmental Engineering Seoul National University of Science and TechnologySeoul 01811Korea Optical Materials Research Group Science and Technology Advanced InstituteVan Lang UniversityHo Chi Minh CityViet Nam Faculty of Applied Technology School of TechnologyVan Lang UniversityHo Chi Minh CityViet Nam

In thiswork,the perovskite LaZnO_(3) was synthesized via sol-gel method and applied for photocatalytic treatment of sulfamethizole(SMZ)antibiotics under visible light *** was almost completely degraded(99.2%±0.3%)within 4 hr by photocatalyst LaZnO_(3) at the optimal dosage of 1.1 g/L,with amineralization proportion of 58.7%±0.4%.The efficient performance of LaZnO_(3) can be attributed to itswide-range light absorption and the appropriate energy band edge levels,which facilitate the formation of active agents such as·O_(2)^(−),h^(+),and·*** integration of RP-HPLC/Q-TOF-MS and DFT-based computational techniques revealed three degradation pathways of SMZ,which were initiated by the deamination reaction at the aniline ring,the breakdown of the sulfonamidemoieties,and a process known as Smile-type rearrangement and SO2 *** toxicity of SMZ and the intermediateswere analyzed by quantitative structure activity relationship(QSAR),indicating the effectiveness of LaZnO_(3)-based photocatalysis in preventing secondary pollution of the intermediates to the ecosystem during the degradation *** visible-light-activated photocatalyst LaZnO_(3) exhibited efficient performance in the occurrence of inorganic anions and maintained high durability across multiple recycling tests,making it a promising candidate for practical antibiotic treatment.

关键词： Perovskite Antibiotics Photocatalysis Density functional theory Toxicity

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Effective CO_(2)activation of enriched oxygen vacancies for photothermal CO_(2)methanation

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Journal of Materials science & technology 2024年第22期189卷 203-210页

作者： Peipei Du Guoqiang Deng Zhonghua Li Junchuan Sun Lu Wang Yongqiang Yang Jun Wang Yaguang Li Xiaoming Xu Yuanming Zhang Wangxi Liu Gang Liu Zhigang Zou Zhaosheng Li Collaborative Innovation Center of Advanced Microstructures National Laboratory of Solid State MicrostructuresCollege of Engineering and Applied SciencesNanjing UniversityNanjing 210093China Jiangsu Key Laboratory of Nano Technology Nanjing UniversityNanjing 210093China Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016China School of Science and Engineering The Chinese University of Hong KongShenzhen 518172China Research Center for Solar Driven Carbon Neutrality Engineering Research Center of Zero-carbon Energy Buildings and Measurement TechniquesMinistry of EducationThe College of Physics Science and TechnologyInstitute of Life Science and Green DevelopmentHebei UniversityBaoding 071002China

Oxygen vacancies have been widely concerned with the facilitation effects of CO_(2)activation for CO_(2)***,little attention has been paid to the generation of active intermediate species induced by enriched oxygen ***,we discovered that CeNiO_(3−δ)catalyst enriched oxygen vacancies can efficiently activate CO_(2)and realize high activity for photothermal CO_(2)*** situ diffuse reflectance infrared Fourier transform spectroscopy(DRIFTS)proved that oxygen vacancies are beneficial to the formation of reactive intermediate species of polydentate carbonate over CeNiO_(3−δ),which is crucial for efficient CO_(2)*** results revealed mechanistic insights into how effective CO_(2)activation induced by oxygen vacancies can be manipulated by adjusting the adsorption intermediate species.

关键词： Oxygen vacancies CO_(2)activation Active intermediate species Photo-thermal CO_(2)methanation CeNiO_(3)

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Temporary and spatially resolved luminescence studies of p-GaN segments fabricated by vacancy-guided redistribution of Mg using sequential ion implantation of Mg and N 21

Temporary and spatially resolved luminescence studies of p-G...

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21st International Workshop on Junction technology, IWJT 2023

作者： Shima, K. Tanaka, R. Takashima, S. Ueno, K. Edo, M. Uedono, A. Ishibashi, S. Chichibu, S.F. Tohoku University Institute of Multidisciplinary Research for Advanced Materials Sendai980-8577 Japan Advanced Technology Laboratory Fuji Electric Co. Ltd Hino191-8502 Japan University of Tsukuba Division of Applied Physics Faculty of Pure and Applied Sciences Tsukuba305-8573 Japan Research Center for Computational Design of Advanced Functional Materials National Institute of Advanced Industrial Science and Technology Tsukuba305-8568 Japan

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CrypToth: Cryptic Pocket Detection through Mixed-Solvent Molecular Dynamics Simulations-Based Topological Data Analysis

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Journal of Chemical Information and Modeling 2025年第11期65卷 5567-5575页

作者： Koseki, Jun Motono, Chie Yanagisawa, Keisuke Kudo, Genki Yoshino, Ryunosuke Hirokawa, Takatsugu Imai, Kenichiro Cellular and Molecular Biotechnology Research Institute National Institute of Advanced Industrial Science and Technology (AIST) Tokyo 135-0064 Japan Integrated Research Center for Self-Care Technology (irc-sct) National Institute of Advanced Industrial Science and Technology (AIST) Tokyo 135-0064 Japan Computational Bio Big-Data Open Innovation Laboratory (CBBD-OIL) National Institute of Advanced Industrial Science and Technology (AIST) Waseda University Shinjuku-ku Tokyo 169-8555 Japan Department of Computer Science School of Computing Institute of Science Tokyo Tokyo 152-8550 Japan Middle Molecule IT-based Drug Discovery Laboratory (MIDL) Institute of Science Tokyo Tokyo 152-8550 Japan Physics Department Graduate School of Pure and Applied Sciences University of Tsukuba Ibaraki 305-8571 Japan Division of Biomedical Science Faculty of Medicine University of Tsukuba Ibaraki 305-8575 Japan Transborder Medical Research Center University of Tsukuba Ibaraki 305-8577 Japan Global Research and Development Center for Business By Quantum-AI Technology (G-QuAT) National Institute of Advanced Industrial Science and Technology (AIST) Ibaraki 305-8560 Japan

Some functional proteins undergo conformational changes to expose hidden binding sites when a binding molecule approaches their surface. Such binding sites are called cryptic sites and are important targets for drug discovery. However, it is still difficult to correctly predict cryptic sites. Therefore, we introduce an advanced method, CrypToth, for the precise identification of cryptic sites utilizing the topological data analysis such as persistent homology method. This method integrates topological data analysis and mixed-solvent molecular dynamics (MSMD) simulations. To identify hotspots corresponding to cryptic sites, we conducted MSMD simulations using six probes with different chemical properties: dimethyl ether, benzene, phenol, methyl imidazole, acetonitrile, and ethylene glycol. Subsequently, we applied our topological data analysis method to rank hotspots based on the possibility of harboring cryptic sites. Evaluation of CrypToth using nine target proteins containing well-defined cryptic sites revealed its superior performance compared with recent machine-learning methods. As a result, in seven of nine cases, hotspots associated with cryptic sites were ranked the highest. CrypToth can explore hotspots on the protein surface favorable to ligand binding using MSMD simulations with six different probes and then identify hotspots corresponding to cryptic sites by assessing the protein’s conformational variability using the topological data analysis. This synergistic approach facilitates the prediction of cryptic sites with a high accuracy. © 2025 The Authors. Published by American Chemical Society.

关键词： Binding sites

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Suppressed concentration quenching and tunable photoluminescence in Eu^(2+)-activated Rb_(3)Y(PO_(4))_(2) phosphors for full-spectrum lighting

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Light(science & Applications) 2024年第11期13卷 2688-2698页

作者： Ming Zhao Yeping Ge Yurong Li Xiaoyan Song Zhiguo Xia Xinping Zhang Institute of Information Photonics Technology School of Physics and Optoelectronic EngineeringBeijing University of TechnologyBeijing 10083China College of Materials Science and Engineering Key Laboratory of Advanced Functional MaterialsEducation Ministry of ChinaBeijing University of TechnologyBeijing 10083China State Key Laboratory of Luminescent Materials and Devices Guangdong Provincial Key Laboratory of Fiber Laser Materials and Applied TechniquesGuangdong Engineering Technology Research and Development Center of Special Optical Fiber Materials and DevicesSchool of Physics and OptoelectronicsSouth China University of TechnologyGuangzhou 510641China

Highly efficient inorganic phosphors are desirable for lighting-emitting diode light sources,and increasing the doping concentration of activators is a common approach for enhancing the photoluminescence quantum yield(PLQY).However,the constraint of concentration quenching poses a great challenge for improving the ***,we propose a fundamental design principle by separating activators and prolonging their distance in Eu^(2+)-activated Rb_(3)Y(PO_(4))_(2)phosphors to inhibit concentration quenching,in which different quenching rates are controlled by the Eu distribution at various crystallographic *** blue-violet-emitting Rb_(3)Y(PO_(4))2:xEu(x=0.1%–15%)phosphors,with the occupation of Rb1,Rb2 and Y sites by Eu^(2+),exhibit rapid luminescence quenching with optimum external PLQY of 10%due to multi-channel energy ***,as the Eu concentration increases above 20%,Eu^(2+)prefer to occupy the Rb1 and Y sites with separated polyhedra and large interionic distances,resulting in green emission with suppressed concentration quenching,achieving an improved external PLQY of 41%.Our study provides a unique design perspective for elevating the efficiency of Eu^(2+)-activated phosphors toward high-performance inorganic luminescent materials for full-spectrum lighting.

关键词： quenching lighting concentration

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Vacancy-Type Defects in Thin HfO2 Layers Probed by Monoenergetic Positron Beams 30

Vacancy-Type Defects in Thin HfO2 Layers Probed by Monoenerg...

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30th International Symposium on Semiconductor Manufacturing, ISSM 2024

作者： Uedono, Akira Kawakami, Kazuya Kuribara, Tatsunori Hasunuma, Ryu Harashima, Yosuke Shigeta, Yasuteru Ni, Zeyuan Yan, Ruolin Nakamura, Hideo Notake, Akira Moriya, Tsuyoshi Michishio, Koji Ishibashi, Shoji University of Tsukuba Faculty of Pure and Applied Science Ibaraki Tsukuba305-8573 Japan Nara Institute of Science and Technology Graduate School of Science and Technology Nara Ikoma630-0192 Japan Tokyo Electron Technology Solutions Ltd. S-Technology Development Center Yamanashi Nirasaki407-0192 Japan Tokyo Electron Technology Solutions Ltd. Development Department 1 Yamanashi Nirasaki407-0192 Japan Tokyo Electron Ltd. Digital Design Center Hokkaido Sapporo060-0003 Japan Tokyo Electron Technology Solutions Ltd. Software and Data Engineering Division Yamanashi Nirasaki407-0192 Japan National Institute of Advanced Industrial Science and Technology Research Institute for Measurement and Analytical Instrumentation Ibaraki Tsukuba305-8568 Japan National Institute of Advanced Industrial Science and Technology Research Center for Computational Design of Advanced Functional Materials Ibaraki Tsukuba305-8568 Japan

ISBN: (纸本)9798331510589

Behaviors of vacancies during the amorphous-to-crystalline transition of thin HfO2 layers were studied by monoenergetic positron beams. The HfO2 layers with 430 nm thickness were fabricated on TiN/Si templates by atomic layer deposition technique. The major vacancy-type defects in the layers were identified as (i) Hf vacancies (VHf) coupled with oxygen vacancies (VOs) and (ii) vacancy clusters. After annealing at 500°C, the concentration of vacancy clusters increased, which was attributed to the agglomeration of intrinsic open spaces in the amorphous phase upon the phase transition from amorphous to crystalline phases. The phase transition started near the interface between the HfO2 layer and bottom electrodes (TiN). After the crystallization, the concentration of vacancy clusters decreased as the annealing temperature increased. © 2024 IEEE.

关键词： Positron annihilation

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