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Discovering the ultralow thermal conductive A_(2)B_(2)O_(7)-type high-entropy oxides through the hybrid knowle dge-assiste d data-driven machine learning

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Journal of Materials Science & Technology 2024年第1期168卷 131-142页

作者： Ying Zhang Ke Ren William Yi Wang xingyu gao Ruihao Yuan Jun Wang Yiguang Wang Haifeng Song Xiubing Liang Jinshan Li State Key Laboratory of Solidification Processing Northwestern Polytechnical UniversityXi’an 710072China Innovation Center NPU ChongqingChongqing 401135China Institute of Advanced Structure Technology Beijing Institute of TechnologyHaidian DistrictBeijing 100081China Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China Defense Innovation Institute Academy of Military Sciences of the PLA of ChinaBeijing 100071China

Lattice engineering and distortion have been considered one kind of effective strategies for discovering advanced materials.The instinct chemical flexibility of high-entropy oxides(HEOs)motivates/accelerates to tailor the target properties through phase transformations and lattice distortion.Here,a hybrid knowledge-assisted data-driven machine learning(ML)strategy is utilized to discover the A_(2)B_(2)O_(7)-type HEOs with low thermal conductivity(κ)through 17 rare-earth(RE=Sc,Y,La-Lu)solutes optimized A-site.A designing routine integrating the ML and high throughput first principles has been proposed to predict the key physical parameter(KPPs)correlated to the targetedκof advanced HEOs.Among the smart-designed 6188(5RE_(0.2))_(2)Zr_(2)O_(7)HEOs,the best candidates are addressed and validated by the princi-ples of severe lattice distortion and local phase transformation,which effectively reduceκby the strong multi-phonon scattering and weak interatomic interactions.Particularly,(Sc_(0.2)Y_(0.2)La_(0.2)Ce_(0.2)Pr_(0.2))_(2)Zr_(2)O_(7)with predictedκbelow 1.59 Wm^(−1)K^(−1)is selected to be verified,which matches well with the ex-perimentalκ=1.69 Wm^(−1)K^(−1)at 300 K and could be further decreased to 0.14 Wm^(−1)K^(−1)at 1473 K.Moreover,the coupling effects of lattice vibrations and charges on heat transfer are revealed by the cross-validations of various models,indicating that the weak bonds with low electronegativity and few bond-ing charge density and the lattice distortion(r∗)identified by cation radius ratio(r A/r B)should be the KPPs to decreaseκefficiently.This work supports an intelligent designing strategy with limited atomic and electronic KPPs to accelerate the development of advanced multi-component HEOs with proper-ties/performance at multi-scales.

关键词： High-entropy oxides Thermal conductivity Pyrochlore Key physical parameter First-Principles

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Efficient and Stable Inverted Perovskite Solar Modules Enabled by Solid-Liquid Two-Step Film Formation

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Nano-Micro Letters 2024年第9期16卷 571-582页

作者： Juan Zhang Xiaofei Ji Xiaoting Wang Liujiang Zhang Leyu Bi Zhenhuang Su xingyu gao Wenjun Zhang Lei Shi Guoqing Guan Abuliti Abudula Xiaogang Hao Liyou Yang Qiang Fu Alex K.‑Y.Jen Linfeng Lu Graduate School of Science and Technology Hirosaki University3‑BunkyochoHirosaki 036‑8561Japan Department of Materials Science and Engineering Department of ChemistryHong Kong Institute for Clean EnergyCity University of Hong Kong KowloonHong Kong 999077People’s Republic of China The Interdisciplinary Research Center Shanghai Advanced Research InstituteChinese Academy of SciencesShanghai 201210People’s Republic of China Shanghai Synchrotron Radiation Facility(SSRF) Zhangjiang LabShanghai Advanced Research InstituteChinese Academy of SciencesShanghai201204People’s Republic of China JINNENG Clean Energy Technology Ltd. Jinzhong 030300ShanxiPeople’s Republic of China Hangzhou Zhongneng Photoelectricity Technology Co. Ltd.Hangzhou 310018People’s Republic of China College of Chemical Engineering and Technology Taiyuan University of TechnologyTaiyuan 030024People’s Republic of China Institute of Regional Innovation Hirosaki University3‑BunkyochoHirosaki 036‑8561Japan

A considerable efficiency gap exists between large-area perovskite solar modules and small-area perovskite solar cells.The control of forming uniform and large-area film and perovskite crystallization is still the main obstacle restricting the efficiency of PSMs.In this work,we adopted a solid-liquid two-step film formation technique,which involved the evaporation of a lead iodide film and blade coating of an organic ammonium halide solution to prepare perovskite films.This method possesses the advantages of integrating vapor deposition and solution methods,which could apply to substrates with different roughness and avoid using toxic solvents to achieve a more uniform,large-area perovskite film.Furthermore,modification of the NiO_(x)/perovskite buried interface and introduction of Urea additives were utilized to reduce interface recombination and regulate perovskite crystallization.As a result,a large-area perovskite film possessing larger grains,fewer pinholes,and reduced defects could be achieved.The inverted PSM with an active area of 61.56 cm^(2)(10×10 cm^(2)substrate)achieved a champion power conversion efficiency of 20.56%and significantly improved stability.This method suggests an innovative approach to resolving the uniformity issue associated with large-area film fabrication.

关键词： Inverted perovskite solar cells Perovskite solar modules Two-step film formation Crystallization Defect passivation

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Review on the design of high-strength and hydrogen-embrittlement-resistant steels

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International Journal of Minerals,Metallurgy and Materials 2024年第7期31卷 1572-1589页

作者： Zhiyu Du Rongjian Shi xingyu Peng Kewei gao Xiaolu Pang Beijing Advanced Innovation Center for Materials Genome Engineering School of Materials Science and EngineeringUniversity of Science and Technology BeijingBeijing 100083China Institute for Materials Intelligent Technology Liaoning Academy of MaterialsShenyang 110010China

Given the carbon peak and carbon neutrality era,there is an urgent need to develop high-strength steel with remarkable hydrogen embrittlement resistance.This is crucial in enhancing toughness and ensuring the utilization of hydrogen in emerging iron and steel materials.Simultaneously,the pursuit of enhanced metallic materials presents a cross-disciplinary scientific and engineering challenge.Developing high-strength,toughened steel with both enhanced strength and hydrogen embrittlement(HE)resistance holds significant theoretical and practical implications.This ensures secure hydrogen utilization and further carbon neutrality objectives within the iron and steel sector.Based on the design principles of high-strength steel HE resistance,this review provides a comprehensive overview of research on designing surface HE resistance and employing nanosized precipitates as intragranular hydrogen traps.It also proposes feasible recommendations and prospects for designing high-strength steel with enhanced HE resistance.

关键词： hydrogen embrittlement surface design hydrogen traps nanosized precipitates

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DNA framework signal amplification platform-based highthroughput systemic immune monitoring

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Signal Transduction and Targeted Therapy 2024年第3期9卷 1115-1131页

作者： Ye Chen xingyu Chen Bowen Zhang Yuxin Zhang Songhang Li Zhiqiang Liu Yang gao Yuxuan Zhao Lin Yan Yi Li Taoran Tian Yunfeng Lin State Key Laboratory of Oral Diseases National Center for StomatologyNational Clinical Research Center for Oral DiseasesWest China Hospital of StomatologySichuan UniversityChengdu 610041 SichuanPR China Department of Prosthodontics Tianjin Stomatological HospitalSchool of MedicineNankai UniversityTianjin 300041PR China Department of Laboratory Medicine West China HospitalSichuan UniversityChengdu 610041 SichuanPR China Sichuan Provincial Engineering Research Center of Oral Biomaterials Chengdu 610041 SichuanChina

Systemic immune monitoring is a crucial clinical tool for disease early diagnosis,prognosis and treatment planning by quantitative analysis of immune cells.However,conventional immune monitoring using flow cytometry faces huge challenges in large-scale sample testing,especially in mass health screenings,because of time-consuming,technical-sensitive and high-cost features.However,the lack of high-performance detection platforms hinders the development of high-throughput immune monitoring technology.To address this bottleneck,we constructed a generally applicable DNA framework signal amplification platform(DSAP)based on post-systematic evolution of ligands by exponential enrichment and DNA tetrahedral framework-structured probe design to achieve high-sensitive detection for diverse immune cells,including CD4+,CD8+T-lymphocytes,and monocytes(down to 1/100μl).Based on this advanced detection platform,we present a novel high-throughput immune-cell phenotyping system,DSAP,achieving 30-min one-step immune-cell phenotyping without cell washing and subset analysis and showing comparable accuracy with flow cytometry while significantly reducing detection time and cost.As a proof-of-concept,DSAP demonstrates excellent diagnostic accuracy in immunodeficiency staging for 107 HIV patients(AUC>0.97)within 30 min,which can be applied in HIV infection monitoring and screening.Therefore,we initially introduced promising DSAP to achieve high-throughput immune monitoring and open robust routes for point-of-care device development.

关键词： diagnosis monitoring initially

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Injecting spectral indices to transferable convolutional neural network under imbalanced and noisy labels for Landsat image classification

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International Journal of Digital Earth 2022年第1期15卷 437-462页

作者： Xuemei Zhao Jun Wu Haijian Wang xingyu gao Longlong Zhao School of Electronic Engineering and Automation Guilin University of Electronic TechnologyGuangxiPeople's Republic of China Guangxi Key Laboratory of Manufacturing System & Advanced Manufacturing Technology School of Mechanical and Electrical EngineeringGuilin University of Electronic TechnologyGuangxiPeople's Republic of China Center for Geospatial Information Shenzhen Institutes of Advanced TechnologyChinese Academy of SciencesBeijingPeople's Republic of China

Stable and continuous remote sensing land-cover mapping is important for agriculture,ecosystems,and land management.Convolutional neural networks(CNNs)are promising methods for achieving this goal.However,the large number of high-quality training samples required to train a CNN is difficult to acquire.In practice,imbalanced and noisy labels originating from existing land-cover maps can be used as alternatives.Experiments have shown that the inconsistency in the training samples has a significant impact on the performance of the CNN.To overcome this drawback,a method is proposed to inject highly consistent information into the network,to learn general and transferable features to alleviate the impact of imperfect training samples.Spectral indices are important features that can provide consistent information.These indices can be fused with CNN feature maps which utilize information entropy to choose the most appropriate CNN layer,to compensate for the inconsistency caused by the imbalanced,noisy labels.The proposed transferable CNN,tested with imbalanced and noisy labels for inter-regional Landsat time-series,not only is superior in terms of accuracy for land-cover mapping but also demonstrates excellent transferability between regions in both time series and cross-regional Landsat image classification.

关键词： Landsat image classification imbalanced and noisy label convolutional neural network(CNN) transferability feature fusion information entropy

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Tartaric acid additive to enhance perovskite multiple preferential orientations for high-performance solar cells

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Journal of Energy Chemistry 2022年第6期31卷 406-413,I0011页

作者： Zhen Wang Shuai You Guanhaojie Zheng Zengguang Tang Liujiang Zhang Junhan Zhang Xiong Li xingyu gao Shanghai Institute of Applied Physics Chinese Academy of SciencesShanghai 201800China Shanghai Synchrotron Radiation Facility(SSRF) Shanghai Advanced Research InstituteChinese Academy of SciencesShanghai 201210China University of Chinese Academy of Sciences Beijing 100049China Michael Grätzel Center for Mesoscopic Solar Cells Wuhan National Laboratory for OptoelectronicsHuazhong University of Science and TechnologyWuhan 430074HubeiChina

Perovskite film quality is a decisive factor governing the performance and long-term stability of perovskite solar cells(PSCs). To passivate defects for high-quality perovskite films, various additives have been explored in perovskite precursor with notable achievements in the development of highperformance PSCs. Herein, tartaric acid(TA) was applied as additive in perovskite precursor solution to modulate the crystal growth leading to high quality thin films with enhanced multiple preferential orientations favoring efficient charge transport along multiple directions. It is also noticed that TA can improve the energy level alignment in PSCs, which effectively accelerates both carrier extraction and transportation with non-radiative recombination suppressed at the perovskite interfaces. Based on the present perovskite films, the fabricated PSCs achieved an excellent champion power conversion efficiency(PCE) of 21.82% from that of 19.70% for the control device without TA additive. In addition, a PSC with TA additive was shown to exhibit impressive operational stability by retaining 92% of its initial PCE after~1200 h of aging at room temperature in ambient air with a relative humidity of about 10%–25%. In summary, the present work demonstrates a facile and versatile approach by using TA as additive in perovskite precursor to fabricate high quality perovskite films with enhanced multiple preferential orientations for high-efficiency stable PSCs.

关键词： Perovskite solar cell Multiple preferential orientations Energy level alignment Tartaric acid

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Predicting the utilization factor of blasthole in rock roadways by random forest

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Underground Space 2023年第4期11卷 232-245页

作者： Xinmin Ma Zhenyu Chen Pan Chen Haozhang Zheng xingyu gao Junjie Xiang Liying Chen Yipei Huang School of Mechanics and Civil Engineering China University of Mining and Technology(Beijing)Beijing 100083China Big Data Center State Grid Corporation of ChinaBeijing 100052China China Electric Power Research Institute Beijing 100192China China University of Mining and Technology Jiangsu 221008China Institute of Microelectronics Chinese Academy of SciencesBeijing 100029China Griffith University Queensland 4702Australia

The utilization factor of blasthole is a crucial indicator of the effectiveness of blasting in rock roadways.A significant value means that the explosive energy is fully utilized,the single-cycle advance is high,and the excavation rate is fast.A good blasting programme is a prerequisite for improving the utilization rate and predicting the utilization rate before blasting operations can verify the feasibility of the blasting programme.Firstly,a database of rock roadway blasting covering different geological and production conditions is estab-lished.Secondly,error analysis and the Gini coefficient method are used to weight the characteristic variables,quantify the importance of the variables and identify eight key indicators affecting the blasting hole utilization rate.Then,a random forest algorithm-based model for predicting utilization factor of blasthole is proposed,and the results of the model on the test set are:root mean square error(RMSE)is 0.0137,mean absolute error(MAE)is 0.0087,and coefficient of determination(R^(2))is 0.905.The performance of this method is com-pared with that of the neural network and support vector machine models on the test sets to verify the superiority of the random forest algorithm.Finally,to verify the generalization ability and practicality of the random forest prediction model,the model is applied to the rock roadway blasting construction of Gu Bei coal mine in Anhui Province.The results show that R2 is 0.913,so the model is reliable and accurate,which can meet the actual engineering requirements and lay the foundation for the promotion and application of this technology.

关键词： Rocky roadways Utilization factor of blasthole Random forest Prediction

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First-principles study on the electronic structure transition ofβ-UH3 under high pressure

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Matter and Radiation at Extremes 2022年第5期7卷 65-70页

作者： Juefei Wu Wang Yue-Chao Yu Liu Bo Sun Yanhong Zhao Jiawei Xian xingyu gao Haifeng Liu Haifeng Song AFFILIATIONS Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China

We investigate the electronic properties of stableβ-UH3 under high pressure up to 75 GPa within the first-principles DFT+U formalism with pressure-dependent U in a self-consistent calculation,and we find an electronic structure transition at about 20 GPa due to the quantum process of localization and itinerancy for partially filled uranium 5f electrons.The electronic structure transition is examined from four perspectives:magnetization,band structure,density of states,and 5f electron energy.On the basis of the density of states of 5f electrons,we propose an order parameter,namely,the 5f electron energy,to quantify the electronic structure transition under pressure.Analogously to the isostructural transition in 3d systems,β-UH3 retains its magnetic order after the electronic structure transition;however,this is not accompanied by volume collapse at the transition point.Our calculation is helpful for understanding the electronic properties ofβ-UH3 under high pressure.

关键词： transition electronic structure

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Brominated PEAI as Multi-Functional Passivator for High-Efficiency Perovskite Solar Cell

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Energy & Environmental Materials 2023年第3期6卷 50-57页

作者： Minghao Li Junjie Zhou Liguo Tan Yue Liu Siyang Wang Chaofan Jiang Hang Li Xing Zhao xingyu gao Wolfgang Tress Liming Ding Chenyi Yi State Key Laboratory of Power System Department of Electrical EngineeringTsinghua UniversityBeijing 100084China Shanghai Synchrotron Radiation Facility(SSRF) Shanghai Advanced Research InstituteChinese Academy of ScienceShanghai 201800China Institute of Computational Physics Zurich University of Applied SciencesWinterthur 8401Switzerland Center of Excellence in Nanoscience(CAS) Key Laboratory of Nanosystem and Hierarchical Fabrication(CAS)National Center for Nanoscience and TechnologyBeijing 100190China

The interfaces of perovskite solar cells(PSCs)are well known to be rich in deep-level carrier traps,which serve as non-radiative recombination centers and limit the open-circuit voltage(Voc)and power conversion efficiency(PCE)of PSCs.Defect chemistry and surface passivators have been researched extensively and mainly focused on the neutralization of uncoordinated lead or anion defects.Herein,a novel brominated passivator 2-bromophenethylammonium iodide(2-Br-PEAI)is introduced for a multi-functional passivation effect at the perovskite interface.The brominated species readily form 2D perovskite on top of the 3D perovskite and multi-interact with the 3D perovskite surface.Apart from the halide vacancy filling and anion bonding ability,the Br atoms on the benzene ring can interact with the FA cations via strong hydrogen bonding N-H…Br and interact with the[PbI_(6)]^(4−)inorganic framework.The interface defects in the PSCs are well passivated,minimizing non-radiative recombination and enhancing device performance.As a result,a champion PCE of 24.22%was achieved with high V_(oc)and fill factor.In addition,modified devices also showed enhanced operational stability(retention of>95%initial PCE after 400 h)and humidity resistance(>90%initial PCE maintained after 1500 h under~50%RH).

关键词： brominated PEAI high efficiency perovskite solar cell surface passivation

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Chiral cation promoted interfacial charge extraction for efficient tin-based perovskite solar cells

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Journal of Energy Chemistry 2022年第5期31卷 789-796页

作者： Weiyin gao He Dong Nan Sun Lingfeng Chao Wei Hui Qi Wei Hai Li Yingdong Xia xingyu gao Guichuan Xing Zhongbin Wu Lin Song Peter Müller-Buschbaum Chenxin Ran Yonghua Chen Frontiers Science Center for Flexible Electronics Xi’an Institute of Flexible Electronics(IFE)and Xi’an Institute of Biomedical Materials&EngineeringNorthwestern Polytechnical UniversityXi’an 710072ShaanxiChina Key Laboratory of Flexible Electronics(KLOFE)&Institution of Advanced Materials(IAM) Nanjing Tech University(NanjingTech)Nanjing 211816JiangsuChina Joint Key Laboratory of the Ministry of Education Institute of Applied Physics and Materials EngineeringUniversity of MacaoMacaoChina Shanghai Synchrotron Radiation Facility(SSRF) Zhangjiang LaboratoryShanghai Advanced Research InstituteChinese Academy of SciencesShanghaiChina Lehrstuhl für Funktionelle Materialien Physik DepartmentTechnische Universität München.James-Franck-Str.185748 GarchingGermany Heinz Maier-Leibnitz Zentrum(MLZ) Technische Universität MünchenLichtenbergstr.185748 GarchingGermany

Pb-free Sn-based perovskite solar cells(PSCs) have recently made inspiring progress, and power conversion efficiency(PCE) of 14.8% has been achieved. However, due to the energy-level mismatch and poor interfacial contact between commonly used hole transport layer(i.e., poly(3,4-ethylenedioxythio phene):poly(styrene sulfonate), PEDOT:PSS) and FASnI_(3) film, it is still challenging to effectively extract holes at the interface. Owing to the p-type nature of Sn-based perovskites, the efficient hole extraction is of particular significance to improve the PCE of their solar cells. In this work, for the first time, the role of chiral cations, a-methylbenzylamine(S-/R-/rac-MBA), in promoting hole transportation of FASnI_(3)-based PSCs is demonstrated. The introduction of MBAs is found to form 2D/3D film with lowdimensional structures locating at PEDOT:PSS/FASnI_(3) interface, which facilitates the energy level alignment and efficient charge transfer at the interface. Importantly, chiral-induced spin selectivity(CISS)effect of R-MBA_(2)SnI_(4)induced by chiral R-MBA cation is found to further assist the specific interfacial transport of accumulated holes. As a result, R-MBA-based PSCs achieve decent PCE of 10.73% with much suppressed hysteresis and enhanced device stability. This work opens up a new strategy to efficiently promote the interfacial extraction of accumulated charges in working PSCs.

关键词： Tin perovskite Chiral cation 2D/3D structure Interfacial charge extraction Solar cells

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