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Phase field modeling of grain stability of nanocrystalline alloys by explicitly incorporating mismatch strain

Rare Metals 2024年第7期43卷 3370-3382页

作者： Min Zhou hong-hui wu Yuan wu hui Wang Xiong-Jun Liu Sui-He Jiang Xiao-Bin Zhang Zhao-Ping Lu Beijing Advanced Innovation Center for Materials Genome Engineering State Key Laboratory for Advanced Metals and MaterialsUniversity of Science and Technology BeijingBeijing 100083Cnina Institute for Carbon Neutrality University of Science and TechnologyBeijing 100083China Institute of Materials Intelligent Technology Liaoning Academy of MaterialsShenyang 110004China

Ab st ra ct Nanocrystalline materials exhibit unique properties due to their extremely high grain boundary(GB) ***,this high-density characteristic induces grain coarsening at elevated temperatures,thereby limiting the widespread application of nanocrystalline *** experimental observations revealed that GB segregation and second-phase pinning effectively hinder GB migration,thereby improving the stability of nanocry stalline *** this study,a mouified phase-field model that integrates mismatch strain,solute segregation and precipitation was developed to evaluate the influence of lattice misfit on the thermal stability of nanocrystalline *** simulation results indicated that introducing a suitable mismatch strain can effectively enhance the microstructural stability of nanocrystalline *** synergizing precipitation with an appropriate lattice misfit,the formation of second-phase particles in the bulk grains can be suppressed,thereby facilitating solute segregation/precipitation at the *** concentrated solute segregation and precipitation at the GBs effectively hinders grain migration,thereby preventing grain *** findings provide a new perspective on the design and regulation of nanocrystalline alloys with enhanced thermal stability.

关键词： Phase field model Mismatch strain Second-phase precipitation Grain boundary segregation Nanocrystalline alloys

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Special issue on application of Al in steelmaking and ferrous materials

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Journal of Iron and Steel Research International 2023年第5期30卷 849-850页

作者： Wangzhong Mu Jie Sun hong-hui wu Shun-hu Zhang Department of Materials Science and Engineering KTH Royal Institute of TechnologyStockholm 10044Sweden State Key Laboratory of Rolling and Automation Northeastern UniversityShenyang 110819LiaoningChina Beijing Advanced Innovation Center for Materials Genome Engineering Innovation Research Institute for Carbon NeutralityUniversity of Science and Technology BeijingBeijing 100083China Shagang School of Iron and Steel Soochow UniversitySuzhou 215021JiangsuChina

It is well known that metallurgy is one of the key industries for national economic ***,state-ofthe-art information technologies,like artificial intelligence(AI),industrial big data,etc.,are of vital importance for economic and social development to meet the intelligentization of metallurgical processes and to promote intelligent *** techniques are also boosting the transformation and upgrading of traditional manufacturing ***-based intelligent manufacturing process,integrating the technologies of advanced manufacturing and the new generation of informatics,is a new opportunity for further innovation and development of global metallurgical industries.

关键词： integrating boosting intelligent

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Identifying facile material descriptors for Charpy impact toughness in low-alloy steel via machine learning

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Journal of Materials Science & Technology 2023年第1期132卷 213-222页

作者： Yimian Chen Shuize Wang Jie Xiong Guilin wu Junheng Gao Yuan wu Guoqiang Ma hong-hui wu Xinping Mao Beijing Advanced Innovation Center for Materials Genome Engineering University of Science and Technology BeijingBeijing 100083China Yangjiang Branch Guangdong Laboratory for Materials Science and Technology(Yangjiang Advanced Alloys Laboratory)YangjiangGuangdong 529500China School of Materials Science and Engineering Harbin Institute of TechnologyShenzhen 518055China

High toughness is highly desired for low-alloy steel in engineering structure applications,wherein Charpy impact toughness(CIT)is a critical factor determining the toughness *** the current work,CIT data of low-alloy steel were collected,and then CIT prediction models based on machine learning(ML)algorithms were *** feature construction strategies were *** is solely based on alloy composition,another is based on alloy composition and heat treatment parameters,and the last one is based on alloy composition,heat treatment parameters,and physical features.A series of ML methods were used to effectively select models and material descriptors from a large number of *** with the strategy solely based on the alloy composition,the strategy based on alloy composition,heat treatment parameters together with physical features perform much ***,a genetic programming(GP)based symbolic regression(SR)approach was developed to establish a physical meaningful formula between the selected features and targeted CIT data.

关键词： Machine learning Symbolic regression Low-alloy steel Charpy impact toughness

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Lithiophilic N-doped carbon bowls induced Li deposition in layered graphene film for advanced lithium metal batteries

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Nano Research 2022年第1期15卷 352-360页

作者： Xiaoyu Feng hong-hui wu Biao Gao Michai Swietostawski Xin He Qiaobao Zhang Department of Materials Science and Engineering College of MaterialsXiamen UniversityXiamen 361005China The State Key Laboratory of Refractories and Metallurgy and Institute of Advanced Materials and Nanotechnology Wuhan University oj Science and TechnologyWuhan 430081y China School of Materials Science and Engineering University of Science and Technology BeijingBeijing 100083China Faculty of Chemistry Jagiellonian Universityul.Gronostajowa 230-387 KrakowPoland School of Chemical Engineering Sichuan UniversityChengdu 610065China

Lithium(Li)metal with high theoretical capacity and low electrochemical potential is the most ideal anode for next-generation high-energy ***,the practical implementation of Li anode has been hindered by dendritic growth and volume expansion during cycling,which results in low Coulombic efficiency(CE),short lifespan,and safety ***,we report a highly stable and dendrite-free Li metal anode by utilizing N-doped hollow porous bowl-like hard carbon/reduced graphene nanosheets(CB@rGO)hybrids as three-dimensional(3D)conductive and lithiophilic scaffold *** lithiophilic carbon bowl(CB)mainly works as excellent guides during the Li plating process,whereas the rGO layer with high conductivity and mechanical stability maintains the integrity of the composite by confining the volume change in long-range order during ***,the local current density can be reduced due to the 3D conductive ***,CB@rGO presents a low lithium metal nucleation overpotential of 18 mV,high CE of 98%,and stable cycling without obvious voltage fluctuation for over 600 cycles at a current density of 1 mA cm^(-2).Our study not only provides a good CB@rGO host and pre-Lithiated CB@rGO composite anode electrode,but also brings a new strategy of designing 3D electrodes for those active materials suffering from severe volume expansion.

关键词： dendrite inhibition Li metal host lithium metal battery bowl-like carbon/reduced graphene nanosheets hybrids

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Enhanced nanocrystalline stability of BCC iron via copper segregation

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Progress in Natural Science:Materials International 2023年第2期33卷 185-192页

作者： Feiyang Wang Linshuo Dong hong-hui wu Penghui Bai Shuize Wang Guilin wu Junheng Gao Jiaming Zhu Xiaoye Zhou Xinping Mao Beijing Advanced Innovation Center for Materials Genome Engineering Institute for Carbon Neutrality University of Science and Technology Beijing Institute of Materials Intelligent Technology Liaoning Academy of Materials 3. Institute of Steel Sustainable Technology Liaoning Academy of Materials School of Civil Engineering Shandong University Department of Materials Science and Engineering Shenzhen MSU-BIT University

Nanocrystalline alloys are known for their high density of grain boundaries(GBs), which results in low thermal stability and a tendency for coarsening. In this work, we investigated Fe–Cu alloys to explore the effects of Cu concentration on the thermal stability of nanocrystalline samples. Using hybrid molecular dynamics(MD) and Monte Carlo(MC) simulations, annealing treatments of nanocrystalline samples with varied Cu concentrations were conducted. The simulation results revealed that Cu atoms tended to accumulate at GBs. Subsequently, the model with Cu segregation was subjected to mechanical creep loading at various temperatures. Through the analysis of atomic structure evolution during creep deformation, it was found that Cu segregation efficiently stabilizes GBs and restricts their movement. The present findings highlight that the thermal stability of nanocrystalline Fe–Cu alloys can be effectively improved by introducing suitable Cu segregation at GBs.

关键词： Nanocrystalline alloys Molecular dynamics simulations Grain boundary Thermal stability

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Application of phase-field modeling in solid-state phase transformation of steels

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Journal of Iron and Steel Research International 2022年第6期29卷 867-880页

作者： Shao-jie Lv Shui-ze Wang Gui-lin wu Jun-heng Gao Xu-sheng Yang hong-hui wu Xin-ping Mao Beijing Advanced Innovation Center for Materials Genome Engineering University of Science and Technology BeijingBeijing 100083China Yangjiang Branch Guangdong Laboratory for Materials Science and Technology(Yangjiang Advanced Alloys Laboratory)Yangjiang 529500GuangdongChina Department of Industrial and Systems Engineering The Hong Kong Polytechnic UniversityKowloonHong KongChina

Solid-state phase transformation is usually associated with excellent mechanical properties in steel materials.A deep understanding of the formation and evolution of phase structure is essential to tailor their service *** a powerful tool for capturing the evolution of complex microstructures,phase-field simulation quantitatively calculates the phase structures evolution without explicit assumptions about transient *** the development of advanced numerical technology and computing ability,phase-field methods have been successfully applied to solid-state phase transformation in steels and greatly support the research and development of advanced steel *** phase-field simulations of solid-phase transformation in steels were summarized,and the future development was proposed.

关键词： Phase-field model Solid-state phase transformation Microstructure evolution Advanced steel material Phase-field simulation

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Enhanced Hydrogen Embrittlement Resistance via Cr Segregation in Nanocrystalline Fe-Cr Alloys

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Acta Metallurgica Sinica(English Letters) 2023年第12期36卷 1925-1935页

作者： Linshuo Dong Feiyang Wang hong-hui wu Mengjie Gao Penghui Bai Shuize Wang Guilin wu Junheng Gao Xiaoye Zhou Xinping Mao Beijing Advanced Innovation Center for Materials Genome Engineering Innovation Research Institute for Carbon NeutralityUniversity of Science and Technology BeijingBeijing 100083China Institute of Steel Sustainable Technology Liaoning Academy of MaterialsShenyang 110004China Department of Materials Science and Engineering Shenzhen MSU-BIT UniversityShenzhen 518172China

Hydrogen is a clean fuel with numerous sources,yet the hydrogen industry is plagued by hydrogen embrittlement(HE)issues during the storage,transportation,and usage of hydrogen *** can compromise material performance during service,leading to significant safety hazards and economic *** the current work,the influence of element Cr on the HE resistance of nanocrystalline Fe-Cr alloys under different hydrogen concentrations and strain rates was *** hybrid Monte Carlo(MC)and molecular dynamics(MD)simulations,it was found that Cr atoms were segregated at grain boundaries(GB)and inhibited the GB ***,Cr segregation improved the strength and plasticity of the nanocrystalline Fe-Cr alloys,especially the HE ***,the Cr segregation reduced the diffusion coefficient of hydrogen and inhibited hydrogen-induced *** work provided new insight into the development of iron-based alloys with high HE resistance in the future.

关键词： Hydrogen embrittlement Molecular dynamics simulations Cr segregation Grain boundary Nanocrystalline materials

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A hybrid machine learning model for predicting continuous cooling transformation diagrams in welding heat-affected zone of low alloy steels

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Journal of Materials Science & Technology 2022年第12期107卷 207-215页

作者： Xiaoxiao Geng Xinping Mao hong-hui wu Shuize Wang Weihua Xue Guanzhen Zhang Asad Ullah Hao Wang Beijing Advanced Innovation Center for Materials Genome Engineering Collaborative Innovation Center of Steel TechnologyUniversity of Science and Technology BeijingBeijing 100083China School of Materials Science and Engineering University of Science and Technology BeijingBeijing 100083China School of Materials Science and Engineering Liaoning Technical UniversityFuxin 123000China Metals and Chemistry Research Institute China Academy of Railway SciencesBeijing 100081China Department of Mathematical Sciences Karakoram International UniversityGilgit-Baltistan15100Pakistan

Continuous cooling transformation diagrams in synthetic weld heat-affected zone(SH-CCT diagrams)show the phase transition temperature and hardness at different cooling rates,which is an important basis for formulating the welding process or predicting the performance of welding heat-affected ***,the experimental determination of SH-CCT diagrams is a time-consuming and costly process,which does not conform to the development trend of new *** addition,the prediction of SHCCT diagrams using metallurgical models remains a challenge due to the complexity of alloying elements and welding ***,in this study,a hybrid machine learning model consisting of multilayer perceptron classifier,k-Nearest Neighbors and random forest is established to predict the phase transformation temperature and hardness of low alloy steel using chemical composition and cooling *** the SH-CCT diagrams of 6 kinds of steels are calculated by the hybrid machine learning *** results show that the accuracy of the classification model is up to 100%,the predicted values of the regression models are in good agreement with the experimental results,with high correlation coefficient and low error ***,the mathematical expressions of hardness in welding heat-affected zone of low alloy steel are calculated by symbolic regression,which can quantitatively express the relationship between alloy composition,cooling time and *** study demonstrates the great potential of the material informatics in the field of welding technology.

关键词： Continuous cooling transformation Heat-affected zone Machine learning Symbolic regression

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Strain-magnetization property of Ni-Mn-Ga(Co,Cu) microwires

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Rare Metals 2023年第1期42卷 244-253页

作者： Zhi-Yi Ding Jia-Jie Gao Zeng-Bao Jiao hong-hui wu Ai-Ying Chen Jie Zhu State Key Laboratory for Advanced Metals and Materials University of Science and Technology BeijingBeijing100083China School of Materials Science and Chemistry University of Shanghai for Science and TechnologyShanghai200093China Department of Mechanical Engineering The Hong Kong Polytechnic UniversityHong Kong999077China School of Materials Science and Engineering University of Science and Technology BeijingBeijing100083China

Magnetization associated with reversible phase transformation or rearrangement of martensite variants of two kinds of shape memory alloys under the coupling of tensile stress were *** is the austenitic Ni_(46)Mn_(28)Ga_(20)Co_(3)Cu_(3)micro wire with the [001] preferred orientation,which exhibits enhanced cyclic stability and large fully recoverable strain(> 8%) due to the stress-induced reversible martensitic transformation at room *** other is the Ni_(54)Mn_(24)Ga_(22)microwire with ferromagnetic martensitic phase,which has preferential orientation and also exhibits large tensile *** on the improved mechanical properties,the strain-magnetization effect of the two kinds of microwire under the coupling of orthogonal magnetic field and tensile stress was performed and the results indicate that the magnetization decreases with the increase of tensile ***,the magnetization mechanism related to the magnetostructural evolution under stress-magnetic coupling was *** study provides a new way for smart magnetic microwires for novel non-contact and non-destructive detection.

关键词： Ni-Mn-Ga Magnetic shape memory alloy Strain-magnetization effect Superelasticity Martensitic transformation

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Perspective on antiferroelectrics for energy storage and conversion applications

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Chinese Chemical Letters 2021年第7期32卷 2097-2107页

作者： Fangping Zhuo huimin Qiao Jiaming Zhu Shuize Wang Yang Bai Xinping Mao hong-hui wu Beijing Advanced Innovation Center for Materials Genome Engineering University of Science and Technology Beijing Department of Materials and Earth Science Technical University of Darmstadt School of Advanced Materials and Engineering Sungkyunkwan University(SKKU) Department of Mechanical Engineering The Hong Kong Polytechnic University

As a close relative of ferroelectricity,antiferroelectricity has received a recent resurgence of interest driven by technological aspirations in energy-efficient applications,such as energy storage capacitors,solid-state cooling devices,explosive energy conversion,and displacement *** prolonged efforts in this area have led to certain progress and the discovery of more than 100 antiferroelectric materials over the last 70 years,some scientific and technological issues remain ***,we provide perspectives on the development of antiferroelectrics for energy storage and conversion applications,as well as a comprehensive understanding of the structural origin of antiferroelectricity and field-induced phase transitions,followed by design strategies for new lead-free *** also envision unprecedented challenges in the development of promising antiferroelectric materials that bridge materials design and real *** research in these directions will open up new possibilities in resolving the mystery of antiferroelectricity,provide opportunities for comprehending structure-property correlation and developing antiferroelectric/ferroelectric theories,and suggest an approach to the manipulation of phase transitions for real-world applications.

关键词： Antiferroelectric materials Energy storage Energy conversion Solid-state cooling Structural origin Phase transition

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