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Modes of grain growth and mechanism of dislocation reaction under applied biaxial strain:Atomistic and continuum modeling

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Journal of Materials Science & Technology 2020年第14期47卷 236-250页

作者： Ying-Jun Gao Qian-Qian Deng Zhe-yuan Liu zong-ji huang Yi-Xuan Li Zhi-Rong Luo Guangxi Advanced Key Laboratory of Novel Energy Materials Guangxi Key Laboratory for the Relativistic AstrophysicsSchool of Physics Science and EngineeringGuangxi UniversityNanning530004China Institute of Physics Science and Engineering Technology Yulin Normal UniversityYulin537000China

The phase field crystal method and Continuum Modeling are applied to study the cooperative dislocation motion of the grain boundary(GB)migration,the manner of the nucleation of the grain and of the grain growth in two dimensions(2 D)under the deviatoric deformation at high temperature.Three types of the nucleation modes of new finding are observed by the phase field crystal simulation:The first mode of the nucleation is generated by the GB splitting into two sub-GBs;the second mode is of the reaction of the sub-GB dislocations,such as,the generation and annihilation of a pair of partial Frank sessile dislocation in 2 D.The process can be considered as the nucleation of dynamic recrystallization;the third mode is caused by two oncoming rows of the dislocations of these sub-GBs,crossing and passing each other to form new gap which is the nucleation place of the new deformed grain.The research is shown that due to the nucleation of different modes the mechanism of the grain growth by means of the sub-GB migration is different,and therefore,the grain growth rates are also different.Under the deviatoric deformation of the applied biaxial strain,the grain growth is faster than that of the grain growth without external applied stress.It is observed that the cooperative dislocation motion of the GB migration under the deviatoric deformation accompanies with local plastic flow and the state of the stress of the system changes sharply.When the system is in the process of recrystallized grain growth,the system energy is in an unstable state due to the release of the strain energy to cause that the reverse movement of the plastic flow occurs.The area growth of the deformed grain is approximately proportional to the strain square and also to the time square.The rule of the time square of the deformed grain growth can also be deduced by establishing the continuum dynamic equation of the biaxial strain-driven migration of the GB.The copper metal is taken as an example of the calculation,and the obtained result is a good agreeme

关键词： Grain boundary splitting Grain growth Dislocation reaction Atomistic simulation Continuum modeling

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Microstructure and Internal Friction Behavior of Laser 3D Printed Fe-Based Amorphous Composites

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Acta Metallurgica Sinica(English Letters) 2024年第1期37卷 196-204页

作者： Shuilong huang Qingjun Chen Li ji Kan Wang Guosheng huang School of Material Science and Engineering Nanchang Hangkong UniversityNanchang330063China State Key Laboratory for Marine Corrosion and Protection Luoyang Ship Material Research Institute(LSMRI)Qingdao266237China

Laser 3D printing,also known as laser additive manufacturing(LAM),is favored for its ability to form bulk metallic glass(BMG)and its composite materials(BMGcs)with freeform geometries.In this work,two different kinds of Fe_(41)Co_(7)Cr_(15)Mo_(14)C_(15)B_(6)Y_(2)amorphous coatings(A and B)were prepared by using LAM technology under air-and water-cooled conditions,respectively;meanwhile,to reduce the cracks generated due to the residual thermal stresses,coating C obtained by air-sweep annealing of B with a low energy-density laser.The morphology and amorphous content and microstructure of the coatings were investigated,the results show many cracks in coating B deposited under water-cooled conditions,and its microstructure shows an amorphous-crystal-nanocrystalline mixed structure.Cracking was suppressed in coating C,obtained by air-sweep annealing based on coating B,but the amorphous content was reduced from 32.6 to 13.4%.And the hardness and corrosion resistance of the coating will increase with the increase in the amorphous content.Finally,the internal friction behavior of a BMGcs was prepared on the basis of the process of sample C is compared with that of as-cast amorphous alloys.The results show that the low temperature internal friction behavior of BMGcs is affected by the defects produced during printing,and the high temperature internal friction behavior is affected by the precipitated hard phase.

关键词： Laser 3D printing Amorphous coating Microstructure Corrosion resistance Internal friction behavior

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Machine learning with active pharmaceutical ingredient/polymer interaction mechanism:Prediction for complex phase behaviors of pharmaceuticals and formulations

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Chinese Journal of Chemical Engineering 2024年第2期66卷 263-272页

作者： Kai Ge Yiping huang Yuanhui ji jiangsu Province Hi-Tech Key Laboratory for Biomedical Research School of Chemistry and Chemical EngineeringSoutheast UniversityNanjing 211189China

The high throughput prediction of the thermodynamic phase behavior of active pharmaceutical ingredients(APIs)with pharmaceutically relevant excipients remains a major scientific challenge in the screening of pharmaceutical formulations.In this work,a developed machine-learning model efficiently predicts the solubility of APIs in polymers by learning the phase equilibrium principle and using a few molecular descriptors.Under the few-shot learning framework,thermodynamic theory(perturbed-chain statistical associating fluid theory)was used for data augmentation,and computational chemistry was applied for molecular descriptors'screening.The results showed that the developed machine-learning model can predict the API-polymer phase diagram accurately,broaden the solubility data of APIs in polymers,and reproduce the relationship between API solubility and the interaction mechanisms between API and polymer successfully,which provided efficient guidance for the development of pharmaceutical formulations.

关键词： Multi-task machine learning Density functional theory Hydrogen bond interaction Miscibility Solubility

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In-situ powder mixing for laser-based directed energy deposition of functionally graded materials

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Advances in Manufacturing 2024年第1期12卷 150-166页

作者： ji-Peng Chen Shou-Chun Xie He huang School of Mechanical and Electronic Engineering Nanjing Forestry UniversityNanjing210037People’s Republic of China Nanjing Huirui Photoelectric Technology Co. LtdNanjing211121People’s Republic of China

The mixing of powders is a highly relevant field under additive manufacturing,however,it has attracted limited interest to date.The in-situ mixing of various powders remains a significant challenge.This paper proposes a new method utilizing a static mixer for the in-situ mixing of multiple powders through the laser-based directed energy deposition(DED)of functionally graded materials.Firstly,a powder-mixing experimental platform was established;WC and 316L powders were selected for the mixing experiments.Secondly,scanning electron microscopy,energy dispersive spectroscopy,and image processing were used to visually evaluate the homogeneity and proportion of the in-situ mixed powder.Furthermore,powder-mixing simulations were conducted to determine the powder-mixing mechanism.In the simulations,a powder carrier gas flow field and particle mixing were employed.Finally,a WC/316L metal matrix composite sample was produced using laser-based DED to verify the application potential of the static mixer.It was found that the static mixer could adjust the powder ratio online,and a response time of 1–2 s should be considered when adjusting the ratio of the mixed powder.A feasible approach for in-situ powder mixing for laser-based DED was demonstrated and investigated,creating the basis for functionally graded materials.

关键词： Laser Deposition Static mixer Powder mixing Functionally graded materials

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Machine learning-assisted sparse observation assimilation for real-time aerodynamic field perception

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Science China(Technological Sciences) 2024年第5期67卷 1458-1469页

作者： ZHAO QingYu huang Jun GUO YuXin PAN YuXuan ji jingjing huang YongAn State Key Laboratory of Intelligent Manufacturing Equipment and Technology School of Mechanical Science and EngineeringHuazhong University of Science and TechnologyWuhan 430074China

Accurate aerodynamic distribution perception and real-time flight state evaluation are crucial for flight safety,e.g.,stall detection.However,the observations are usually sparse due to limitations in sensor mounting space and cost,and a reconstruction technology is urgently required.Herein,a machine learning-assisted assimilation method based on sparse observations has been proposed.Different from the traditional reconstruction methods focusing on boundary condition correction,the proposed method formulates the flow field pressure distribution as a linear superposition of flow field modes,thereby forming a real-time reconstruction pattern that combines offline modal extraction using computational fluid dynamics(CFD)with real-time determination of modal weights using a neural network.In this study,CFD simulations were conducted under 800different operating conditions for common modal extraction and model training.The weights of these modes were determined online based on merely five observations for reconstructing the full pressure field.A pressure reconstruction with a relative error of 6.1%and a mean square error of 0.003 was achieved within the prescribed condition range.The computational cost was just2 ms for each reconstruction run,significantly faster than the 20 min required by the classical reconstruction ensemble transform Kalman filter.It also showed that the method maintains almost the same accuracy amidst 1.5%measurement noise.As practical examples,shock waves and the change of lift coefficient were analyzed using the proposed method,providing remarkable evidence for the capability of the method in supporting stall detection.These validate the method’s effectiveness and explore its potential in real-time and accurate monitoring of an aircraft.

关键词： aerodynamic force sparse observation neural networks pressure field reconstruction

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Novel milestones for early esophageal carcinoma:From bench to bed

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World Journal of Gastrointestinal Oncology 2024年第4期16卷 1104-1118页

作者： ji-Han Qi Shi-Ling huang Shi-Zhu jin Department of Gastroenterology and Hepatology The Second Affiliated Hospital of Harbin Medical UniversityHarbin 150086Heilongjiang ProvinceChina

Esophageal cancer(EC)is the seventh most common cancer worldwide,and esophageal squamous cell carcinoma(ESCC)accounts for the majority of cases of EC.To effectively diagnose and treat ESCC and improve patient prognosis,timely diagnosis in the initial phase of the illness is necessary.This article offers a detailed summary of the latest advancements and emerging technologies in the timely identification of ECs.Molecular biology and epigenetics approaches involve the use of molecular mechanisms combined with fluorescence quanti-tative polymerase chain reaction(qPCR),high-throughput sequencing technology(next-generation sequencing),and digital PCR technology to study endogenous or exogenous biomolecular changes in the human body and provide a decision-making basis for the diagnosis,treatment,and prognosis of diseases.The invest-igation of the microbiome is a swiftly progressing area in human cancer research,and microorganisms with complex functions are potential components of the tumor microenvironment.The intratumoral microbiota was also found to be connected to tumor progression.The application of endoscopy as a crucial technique for the early identification of ESCC has been essential,and with ongoing advancements in technology,endoscopy has continuously improved.With the advancement of artificial intelligence(AI)technology,the utilization of AI in the detection of gastrointestinal tumors has become increasingly prevalent.The implementation of AI can effectively resolve the discrepancies among observers,improve the detection rate,assist in predicting the depth of invasion and differentiation status,guide the pericancerous margins,and aid in a more accurate diagnosis of ESCC.

关键词： Early esophageal squamous cell carcinoma Epidemiology and risk factors Molecular biology Epigenetic Microbiology Endoscopy and artificial intelligence

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Predicting the International Roughness Index of JPCP and CRCP Rigid Pavement:A Random Forest(RF)Model Hybridized with Modified Beetle Antennae Search(MBAS)for Higher Accuracy

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Computer Modeling in Engineering & Sciences 2024年第5期139卷 1557-1582页

作者： Zhou ji Mengmeng Zhou Qiang Wang jiandong huang College of Civil and Environmental Engineering Hunan University of Science and EngineeringYongzhou425006China School of Mines China University of Mining and TechnologyXuzhou221116China School of Civil Engineering Guangzhou UniversityGuangzhou510006China

To improve the prediction accuracy of the International Roughness Index(IRI)of Jointed PlainConcrete Pavements(JPCP)and Continuously Reinforced Concrete Pavements(CRCP),a machine learning approach is developed in this study for the modelling,combining an improved Beetle Antennae Search(MBAS)algorithm and Random Forest(RF)model.The 10-fold cross-validation was applied to verify the reliability and accuracy of the model proposed in this study.The importance scores of all input variables on the IRI of JPCP and CRCP were analysed as well.The results by the comparative analysis showed the prediction accuracy of the IRI of the newly developed MBAS and RF hybrid machine learning model(RF-MBAS)in this study is higher,indicated by the RMSE and R values of 0.2732 and 0.9476 for the JPCP as well as the RMSE and R values of 0.1863 and 0.9182 for the CRCP.The accuracy of this obtained result far exceeds that of the IRI prediction model used in the traditional Mechanistic-Empirical Pavement Design Guide(MEPDG),indicating the great potential of this developed model.The importance analysis showed that the IRI of JPCP and CRCP was proportional to the corresponding input variables in this study,including the total joint faulting cumulated per KM(TFAULT),percent subgrade material passing the 0.075-mm Sieve(P_(200))and pavement surface area with flexible and rigid patching(all Severities)(PATCH)which scored higher.

关键词： Cement pavement JPCP CRCP RF-MBAS IRI

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Historical biogeography and evolutionary diversification of Lilium(Liliaceae): New insights from plastome phylogenomics

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Plant Diversity 2024年第2期46卷 219-228页

作者： Nian Zhou Ke Miao Changkun Liu Linbo jia jinjin Hu Yongjiang huang Yunheng ji CAS Key Laboratory for Plant Diversity and Biogeography of East Asia Kunming Institute of BotanyChinese Academy of SciencesKunmingYunnan 650201China University of Chinese Academy of Sciences Beijing 100049China Key Laboratory of Bio-Resources and Eco-Environment of Ministry of Education College of Life SciencesSichuan UniversityChengduSichuan 610065China Yunnan Key Laboratory for Integrative Conservation of Plant Species with Extremely Small Population Kunming Institute of BotanyChinese Academy of SciencesKunmingYunnan 650201China

Here, we infer the historical biogeography and evolutionary diversification of the genus Lilium. For this purpose, we used the complete plastomes of 64 currently accepted species in the genus Lilium(14plastomes were newly sequenced) to recover the phylogenetic backbone of the genus and a timecalibrated phylogenetic framework to estimate biogeographical history scenarios and evolutionary diversification rates of Lilium. Our results suggest that ancient climatic changes and geological tectonic activities jointly shaped the distribution range and drove evolutionary radiation of Lilium, including the Middle Miocene Climate Optimum(MMCO), the late Miocene global cooling, as well as the successive uplift of the Qinghai-Tibet Plateau(QTP) and the strengthening of the monsoon climate in East Asia during the late Miocene and the Pliocene. This case study suggests that the unique geological and climatic events in the Neogene of East Asia, in particular the uplift of QTP and the enhancement of monsoonal climate, may have played an essential role in formation of uneven distribution of plant diversity in the Northern Hemisphere.

关键词： Asian monsoon Climatic changes Distribution range Evolutionary complexity Radiative diversification Species diversity Qinghai-Tibet Plateau(QTP)

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Single-cluster electronics using metallic clusters:Fabrications,regulations,and applications

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Nano Research 2024年第1期17卷 65-78页

作者： Caiyun Wei Wei Xu Shurui ji Ruiyun huang Junyang Liu Wenqiu Su jie Bai jiale huang Wenjing Hong State Key Laboratory of Physical Chemistry of Solid Surfaces National Engineering Research Centre of Chemicals for Electronic ManufacturingCollege of Chemistry and Chemical Engineering&Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province(IKKEM)Xiamen UniversityXiamen 361005China

Metallic clusters,ranging from 1 to 2 nm in size,have emerged as promising candidates for creating nanoelectronic devices at the single-cluster level.With the intermediate quantum properties between metals and semiconductors,these metallic clusters offer an alternative pathway to silicon-based electronics and organic molecules for miniaturized electronics with dimensions below 5 nm.Significant progress has been made in studies of single-cluster electronic devices.However,a clear guide for selecting,synthesizing,and fabricating functional single-cluster electronic devices is still required.This review article provides a comprehensive overview of single-cluster electronic devices,including the mechanisms of electron transport,the fabrication of devices,and the regulations of electron transport properties.Furthermore,we discuss the challenges and future directions for single-cluster electronic devices and their potential applications.

关键词： single-cluster junctions electronic properties electron transport metallic clusters structure regulation

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Tuning the solubility of polysulfides for constructing practical lithium-sulfur battery

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Journal of Energy Chemistry 2024年第8期95卷 611-617页

作者： jiapeng Li jianlong Cong Haijin ji Ting Shi Lixia Yuan Yunhui huang State Key Laboratory of Material Processing and Die & Mold Technology School of Materials Science and Engineering Huazhong University of Science and Technology

Li-S batteries are regarded as one of the most promising candidates for next-generation battery systems with high energy density and low cost.However,the dissolution-precipitation reaction mechanism of the sulfur（S） cathode enhances the kinetics of the redox processes of the insulating sulfu r,which also arouses the notorious shuttle effect,leading to serious loss of S species and corrosion of Li anode.To get a balance between the shuttle restraining and the kinetic property,a combined strategy of electrolyte regulation and cathode modification is proposed via introducing 1,1,2,2-tetrafluoroethyl-2,2,3,3-tetrafluoroprpyl ether（HFE） instead of 1,2-dimethoxyethane（DME）,and SeS7instead of S8.The introduction of HFE tunes the solvation structure of the LiTFSI and the dissolution of intermediate polysulfides with Se doping（LiPSSes）,and optimize the interface stability of the Li anode simultaneously.The minor Se substitution compensates the decrease in kinetic due to the decreased solubility of LiPSs.In this way,the Li-SeS7batteries deliver a reversible capacity of 1062 and 1037 mAh g-1with 2.0 and 5.5 mg SeS7cm-2loading condition,respectively.Besides,an electrolyte-electrode loading model is established to explain the relationship between the optimal electrolyte and cathode loading.It makes more sense to guide the electrolyte design for practical Li-S batteries.

关键词： Interface Li-S batteries Lithium polysulfides Se doping Shuttle effect Solubility

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