In this article,the authors design a speaking unit based on needs analysis following Hutchinson and Waters'(1987) model.First,the rationale in designing this unit is introduced,which involves the teaching approach...In this article,the authors design a speaking unit based on needs analysis following Hutchinson and Waters'(1987) model.First,the rationale in designing this unit is introduced,which involves the teaching approach adopted and relevant theories in organizing the materials.Then,the teaching plan of this speaking unit is provided and some activities are designed to create an authentic and optimal situation for students to practice their speaking skill.展开更多
Materials development has historically been driven by human needs and desires, and this is likely to con- tinue in the foreseeable future. The global population is expected to reach ten billion by 2050, which will pro...Materials development has historically been driven by human needs and desires, and this is likely to con- tinue in the foreseeable future. The global population is expected to reach ten billion by 2050, which will promote increasingly large demands for clean and high-ef ciency energy, personalized consumer prod- ucts, secure food supplies, and professional healthcare. New functional materials that are made and tai- lored for targeted properties or behaviors will be the key to tackling this challenge. Traditionally, advanced materials are found empirically or through experimental trial-and-error approaches. As big data generated by modern experimental and computational techniques is becoming more readily avail- able, data-driven or machine learning (ML) methods have opened new paradigms for the discovery and rational design of materials. In this review article, we provide a brief introduction on various ML methods and related software or tools. Main ideas and basic procedures for employing ML approaches in materials research are highlighted. We then summarize recent important applications of ML for the large-scale screening and optimal design of polymer and porous materials, catalytic materials, and energetic mate- rials. Finally, concluding remarks and an outlook are provided.展开更多
Traditional materials discovery is in ‘trial-and-error’ mode, leading to the issues of low-efficiency, high-cost, and unsustainability in materials design. Meanwhile, numerous experimental and computational trials a...Traditional materials discovery is in ‘trial-and-error’ mode, leading to the issues of low-efficiency, high-cost, and unsustainability in materials design. Meanwhile, numerous experimental and computational trials accumulate enormous quantities of data with multi-dimensionality and complexity, which might bury critical ‘structure–properties’ rules yet unfortunately not well explored. Machine learning(ML), as a burgeoning approach in materials science, may dig out the hidden structure–properties relationship from materials bigdata, therefore, has recently garnered much attention in materials science. In this review, we try to shortly summarize recent research progress in this field, following the ML paradigm:(i) data acquisition →(ii) feature engineering →(iii) algorithm →(iv) ML model →(v) model evaluation →(vi) application. In section of application, we summarize recent work by following the ‘material science tetrahedron’:(i) structure and composition →(ii) property →(iii) synthesis →(iv) characterization, in order to reveal the quantitative structure–property relationship and provide inverse design countermeasures. In addition, the concurrent challenges encompassing data quality and quantity, model interpretability and generalizability, have also been discussed. This review intends to provide a preliminary overview of ML from basic algorithms to applications.展开更多
With the widespread use of lithium ion batteries in portable electronics and electric vehicles,further improvements in the performance of lithium ion battery materials and accurate prediction of battery state are of i...With the widespread use of lithium ion batteries in portable electronics and electric vehicles,further improvements in the performance of lithium ion battery materials and accurate prediction of battery state are of increasing interest to battery researchers.Machine learning,one of the core technologies of artificial intelligence,is rapidly changing many fields with its ability to learn from historical data and solve complex tasks,and it has emerged as a new technique for solving current research problems in the field of lithium ion batteries.This review begins with the introduction of the conceptual framework of machine learning and the general process of its application,then reviews some of the progress made by machine learning in both improving battery materials design and accurate prediction of battery state,and finally points out the current application problems of machine learning and future research directions.It is believed that the use of machine learning will further promote the large-scale application and improvement of lithium-ion batteries.展开更多
The growing worldwide energy needs call for developing novel materials for energy applications.Ab initio density functional theory(DFT)calculations allow the understanding and prediction of material properties at the ...The growing worldwide energy needs call for developing novel materials for energy applications.Ab initio density functional theory(DFT)calculations allow the understanding and prediction of material properties at the atomic scale,thus,play an important role in energy materials design.Due to the fast progress of computer power and development of calculation methodologies,DFT-based calculations have greatly improved their predictive power,and are now leading to a paradigm shift towards theory-driven materials design.The aim of this perspective is to introduce the advances in DFT calculations which accelerate energy materials design.We first present state-of-the-art DFT methods for accurate simulation of various key properties of energy materials.Then we show examples of how these advances lead to the discovery of new energy materials for photovoltaic,photocatalytic,thermoelectric,and battery applications.The challenges and future research directions in computational design of energy materials are highlighted at the end.展开更多
As an advanced energy storage system,lithium-ion batteries play an essential role in modern technologies.Despite their ubiquitous success,there is a great demand for continuous improvements of the battery performance,...As an advanced energy storage system,lithium-ion batteries play an essential role in modern technologies.Despite their ubiquitous success,there is a great demand for continuous improvements of the battery performance,including higher energy density,lower safety risk,longer cycling life,and lower cost.Such performance improvement requires the design and development of novel electrode and electrolyte materials that exhibit desirable properties and satisfy strict requirements.Atomistic modeling can provide a unique perspective to fundamentally understand and rationally design battery materials.In this paper,we review a few recent successful examples of computation-driven discovery and design in electrode and electrolyte materials.Particularly,we highlight how atomistic modeling can reveal the underlying mechanisms,predict the important properties,and guide the design and engineering of electrode and electrolyte materials.We have a conclusion with a discussion of the unique capability of atomistic modeling in battery material development and provide a perspective on future challenges and directions for computation-driven battery material developments.展开更多
To develop emerging electrode materials and improve the performances of batteries,the machine learning techniques can provide insights to discover,design and develop battery new materials in high-throughput way.In thi...To develop emerging electrode materials and improve the performances of batteries,the machine learning techniques can provide insights to discover,design and develop battery new materials in high-throughput way.In this paper,two deep learning models are developed and trained with two feature groups extracted from the Materials Project datasets to predict the battery electrochemical performances including average voltage,specific capacity and specific energy.The deep learning models are trained with the multilayer perceptron as the core.The Bayesian optimization and Monte Carlo methods are applied to improve the prediction accuracy of models.Based on 10 types of ion batteries,the correlation coefficients are maintained above 0.9 compared to DFT calculation results and the mean absolute error of the prediction results for voltages of two models can reach 0.41 V and 0.20 V,respectively.The electrochemical performance prediction times for the two trained models on thousands of batteries are only 72.9 ms and 75.7 ms.Besides,the two deep learning models are applied to approach the screening of emerging electrode materials for sodium-ion and potassium-ion batteries.This work can contribute to a high-throughput computational method to accelerate the rational and fast materials discovery and design.展开更多
With the deep integration of electrochemical research with energy,environment,catalysis,and other fields,more and more new electrochemical catalytic reactions have entered our research field.Alloy catalysts have recen...With the deep integration of electrochemical research with energy,environment,catalysis,and other fields,more and more new electrochemical catalytic reactions have entered our research field.Alloy catalysts have recently emerged as a new type of nanomaterial due to the rapid development of kinetic controlled synthesis technology.These materials offer several advantages over monometallic catalysts,including larger element combinations,complex geometries,bifunctional sites,and reduced use of precious metals.This paper provides a review of alloy electrocatalysts that are designed and prepared specifically for electrocatalytic applications.The use of alloy materials in electrocatalyst design is also discussed,highlighting their widespread application in this field.First,various synthesis methods and synthesis mechanisms are systematically summarized.Following that,by correlating the properties of materials with the structure,relevant strategies toward advanced alloy electrocatalysts including composition regulation,size,morphology,surface engineering,defect engineering,interface engineering and strain engineering are classified.In addition,the important electrocatalytic applications and mechanisms of alloy electrocatalysts are described and summarized.Finally,the current challenges and prospects regarding the development of alloy nanomaterials are proposed.This review serves as a springboard from a fundamental understanding of alloy structural dynamics to design and various applications of electrocatalysts,particularly in energy and environmental sustainability.展开更多
Light-to-thermal conversion materials(LTCMs)have been of great interest to researchers due to their impressive energy conversion capacity and wide range of applications in biomedical,desalination,and synergistic catal...Light-to-thermal conversion materials(LTCMs)have been of great interest to researchers due to their impressive energy conversion capacity and wide range of applications in biomedical,desalination,and synergistic catalysis.Given the limited advances in existing materials(metals,semiconductors,π-conjugates),researchers generally adopt the method of constructing complex systems and hybrid structures to optimize performance and achieve multifunctional integration.However,the development of LTCMs is still in its infancy as the physical mechanism of light-to-thermal conversion is unclear.In this review,we proposed design strategies for efficient LTCMs by analyzing the physical process of light-tothermal conversion.First,we analyze the nature of light absorption and heat generation to reveal the physical processes of light-to-thermal conversion.Then,we explain the light-to-thermal conversion mechanisms of metallic,semiconducting andπ-conjugated LCTMs,and propose new material design strategies and performance improvement methods.Finally,we summarize the challenges and prospects of LTCMs in emerging applications such as solar water evaporation and photothermal catalysis.展开更多
Aqueous zinc ion batteries(AZIBs) demonstrate tremendous competitiveness and application prospects because of their abundant resources,low cost, high safety, and environmental friendliness. Although the advanced elect...Aqueous zinc ion batteries(AZIBs) demonstrate tremendous competitiveness and application prospects because of their abundant resources,low cost, high safety, and environmental friendliness. Although the advanced electrochemical energy storage systems based on zinc ion batteries have been greatly developed, many severe problems associated with Zn anode impede its practical application, such as the dendrite formation,hydrogen evolution, corrosion and passivation phenomenon. To address these drawbacks, electrolytes, separators, zinc alloys, interfacial modification and structural design of Zn anode have been employed at present by scientists. Among them, the structural design for zinc anode is relatively mature, which is generally believed to enhance the electroactive surface area of zinc anode, reduce local current density, and promote the uniform distribution of zinc ions on the surface of anode. In order to explore new research directions, it is crucial to systematically summarize the structural design of anode materials. Herein, this review focuses on the challenges in Zn anode, modification strategies and the three-dimensional(3D) structure design of substrate materials for Zn anode including carbon substrate materials, metal substrate materials and other substrate materials. Finally, future directions and perspectives about the Zn anode are presented for developing high-performance AZIBs.展开更多
Additive manufacturing technology is highly regarded due to its advantages,such as high precision and the ability to address complex geometric challenges.However,the development of additive manufacturing process is co...Additive manufacturing technology is highly regarded due to its advantages,such as high precision and the ability to address complex geometric challenges.However,the development of additive manufacturing process is constrained by issues like unclear fundamental principles,complex experimental cycles,and high costs.Machine learning,as a novel artificial intelligence technology,has the potential to deeply engage in the development of additive manufacturing process,assisting engineers in learning and developing new techniques.This paper provides a comprehensive overview of the research and applications of machine learning in the field of additive manufacturing,particularly in model design and process development.Firstly,it introduces the background and significance of machine learning-assisted design in additive manufacturing process.It then further delves into the application of machine learning in additive manufacturing,focusing on model design and process guidance.Finally,it concludes by summarizing and forecasting the development trends of machine learning technology in the field of additive manufacturing.展开更多
Owning various crystal structures and high theoretical capacity,metal tellurides are emerging as promising electrode materials for high-performance metal-ion batteries(MBs).Since metal telluride-based MBs are quite ne...Owning various crystal structures and high theoretical capacity,metal tellurides are emerging as promising electrode materials for high-performance metal-ion batteries(MBs).Since metal telluride-based MBs are quite new,fundamental issues raise regarding the energy storage mechanism and other aspects affecting electrochemical performance.Severe volume expansion,low intrinsic conductivity and slow ion diffusion kinetics jeopardize the performance of metal tellurides,so that rational design and engineering are crucial to circumvent these disadvantages.Herein,this review provides an in-depth discussion of recent investigations and progresses of metal tellurides,beginning with a critical discussion on the energy storage mechanisms of metal tellurides in various MBs.In the following,recent design and engineering strategies of metal tellurides,including morphology engineering,compositing,defect engineering and heterostructure construction,for high-performance MBs are summarized.The primary focus is to present a comprehensive understanding of the structural evolution based on the mechanism and corresponding effects of dimension control,composition,electron configuration and structural complexity on the electrochemical performance.In closing,outlooks and prospects for future development of metal tellurides are proposed.This work also highlights the promising directions of design and engineering strategies of metal tellurides with high performance and low cost.展开更多
Materials design is the most important and fundamental work on the background of materials genome initiative for global competitiveness proposed by the National Science and Technology Council of America. As far as the...Materials design is the most important and fundamental work on the background of materials genome initiative for global competitiveness proposed by the National Science and Technology Council of America. As far as the methodologies of materials design, besides the thermodynamic and kinetic methods combing databases, both deductive approaches so-called the first principle methods and inductive approaches based on data mining methods are gaining great progress because of their suc- cessful applications in materials design. In this paper, support vector machine (SVM), including support vector classification (SVC) and support vector regression (SVR) based on the statistical learning theory (SLT) proposed by Vapnik, is introduced as a relatively new data mining method to meet the different tasks of materials design in our lab. The advantage of using SVM for materials design is discussed based on the applications in the formability of perovskite or BaNiO3 structure, the prediction of energy gaps of binary compounds, the prediction of sintered cold modulus of sialon-corundum castable, the optimization of electric resistances of VPTC semiconductors and the thickness control of In203 semiconductor film preparation. The results presented indicate that SVM is an effective modeling tool for the small sizes of sample sets with great potential applications in materials design.展开更多
Low-dimensional all-inorganic metal halide perovskite(AIMHP)materials,as a new class of nanomaterials,hold great promise for various optoelectronic devices.In the past few years,tremendous progress has been achieved i...Low-dimensional all-inorganic metal halide perovskite(AIMHP)materials,as a new class of nanomaterials,hold great promise for various optoelectronic devices.In the past few years,tremendous progress has been achieved in the development of efficient and stable AIMHP nanomaterials for optical property studies and related applications.Here,we offer a critical overview on the unique merits and the state-of-the-art design of AIMHP using different composition strategies.Then,the effects of material compositions,dimensionality,morphologies and structures on optical properties are summarized.We also comprehensively present recent advances in the development AIMHP nanomaterials for practical applications including solar cells,light-emitting diodes,lasers and photodetectors.Lastly,the critical challenges and future opportunities in this emerging field are highlighted.展开更多
An integrated modeling tool coupling thermo- dynamic calculation and kinetic simulation of multicom- ponent alloys is developed under the framework of integrated computational materials engineering. On the basis of Pa...An integrated modeling tool coupling thermo- dynamic calculation and kinetic simulation of multicom- ponent alloys is developed under the framework of integrated computational materials engineering. On the basis of PandatTM software for multicomponent phase diagram calculation, the new tool is designed in an inte- grated workspace and is targeted to understand the com- position-processing-structure-property relationships of multicomponent systems. In particular, the phase diagram calculation module is used to understand the phase stability under the given conditions. The calculated phase equilib- rium information, such as phase composition and chemical driving force, provides input for the kinetic simulation. In this paper, the design of the modeling tool will be pre- sented and the calculation examples from the different modules will also be demonstrated.展开更多
We review our efforts to develop and implement robust computational approaches for exploring phase stability to facilitate the prediction-to-synthesis process of novel functional oxides.These efforts focus on a synerg...We review our efforts to develop and implement robust computational approaches for exploring phase stability to facilitate the prediction-to-synthesis process of novel functional oxides.These efforts focus on a synergy between(i)electronic structure calculations for properties predictions,(ii)phenomenological/empirical methods for examining phase stability as related to both phase segregation and temperature-dependent transitions and(iii)experimental validation through synthesis and characterization.We illustrate this philosophy by examining an inaugural study that seeks to discover novel functional oxides with high piezoelectric responses.Our results show progress towards developing a framework through which solid solutions can be studied to predict materials with enhanced properties that can be synthesized and remain active under device relevant conditions.展开更多
Lithium-selenium(Li-Se)batteries are deemed as an emerging high energy density electrochemical energy storage system owing to their high specific capacity and volume capacity.Prior to their practicality,a series of cr...Lithium-selenium(Li-Se)batteries are deemed as an emerging high energy density electrochemical energy storage system owing to their high specific capacity and volume capacity.Prior to their practicality,a series of critical challenges from the Se cathode side need to be overcome including low reactivity of bulk Se,shuttle effect of intermediates,sluggish redox kinetics of polyselenides,and volume change etc.In this review,recent progress on design strategies of functional Se cathodes are comprehensively summarized and discussed.Following the significance and key challenges,various efficient functionalized strategies for Se cathodes are presented,encompassing covalent bonding,nanostructure construction,heteroatom doping,component hybridization,and solid solution formation.Specially,the universality of these functional strategies are successfully extended into Na-Se batteries,K-Se batteries,and Mg-Se batteries.At last,a brief summary is made and some perspectives are offered with the goal of guiding future research advances and further exploration of these strategies.展开更多
This paper reviews the rapid progress in the field of high-throughput modeling based on the Materials Genome Initiative, and its application in the discovery and design of lithium battery materials. It offers examples...This paper reviews the rapid progress in the field of high-throughput modeling based on the Materials Genome Initiative, and its application in the discovery and design of lithium battery materials. It offers examples of screening, optimization and design of electrodes, electrolytes, coatings, additives, etc. and the possibility of introducing the machine learning method into material design. The application of the material genome method in the development of lithium battery materials provides the possibility to speed up the upgrading of new candidates in the discovery of lots of functional materials.展开更多
A simple uniaxial oedometric system is developed to test the elastic modulus of granular materials. The stress- strain relationship is first measured under conditions of uniaxial compression with additional lateral st...A simple uniaxial oedometric system is developed to test the elastic modulus of granular materials. The stress- strain relationship is first measured under conditions of uniaxial compression with additional lateral stress and strain, then the elastic modulus of the material is determined by the linear fitting method. It is found that the modulus is positively correlated to the grain size and negatively correlated to the container size. Arching and dragging are revealed to be the mechanism of such correlations by using the digital image correlation method and the pressure film technology based on the statistical method.展开更多
The genetic algorithm was used in optimal design of deep jet method pile.The cost of deep jet method pile in one unit area of foundation was taken as the objective function.All the restrains were listed following the ...The genetic algorithm was used in optimal design of deep jet method pile.The cost of deep jet method pile in one unit area of foundation was taken as the objective function.All the restrains were listed following the corresponding specification.Suggestions were proposed and the modified.The real-coded Genetic Algorithm was given to deal with the problems of excessive computational cost and premature convergence.Software system of optimal design of deep jet method pile was developed.展开更多
文摘In this article,the authors design a speaking unit based on needs analysis following Hutchinson and Waters'(1987) model.First,the rationale in designing this unit is introduced,which involves the teaching approach adopted and relevant theories in organizing the materials.Then,the teaching plan of this speaking unit is provided and some activities are designed to create an authentic and optimal situation for students to practice their speaking skill.
文摘Materials development has historically been driven by human needs and desires, and this is likely to con- tinue in the foreseeable future. The global population is expected to reach ten billion by 2050, which will promote increasingly large demands for clean and high-ef ciency energy, personalized consumer prod- ucts, secure food supplies, and professional healthcare. New functional materials that are made and tai- lored for targeted properties or behaviors will be the key to tackling this challenge. Traditionally, advanced materials are found empirically or through experimental trial-and-error approaches. As big data generated by modern experimental and computational techniques is becoming more readily avail- able, data-driven or machine learning (ML) methods have opened new paradigms for the discovery and rational design of materials. In this review article, we provide a brief introduction on various ML methods and related software or tools. Main ideas and basic procedures for employing ML approaches in materials research are highlighted. We then summarize recent important applications of ML for the large-scale screening and optimal design of polymer and porous materials, catalytic materials, and energetic mate- rials. Finally, concluding remarks and an outlook are provided.
基金Project support by the National Natural Science Foundation of China(Grant Nos.11674237 and 51602211)the National Key Research and Development Program of China(Grant No.2016YFB0700700)+1 种基金the Priority Academic Program Development of Jiangsu Higher Education Institutions(PAPD),ChinaChina Post-doctoral Foundation(Grant No.7131705619).
文摘Traditional materials discovery is in ‘trial-and-error’ mode, leading to the issues of low-efficiency, high-cost, and unsustainability in materials design. Meanwhile, numerous experimental and computational trials accumulate enormous quantities of data with multi-dimensionality and complexity, which might bury critical ‘structure–properties’ rules yet unfortunately not well explored. Machine learning(ML), as a burgeoning approach in materials science, may dig out the hidden structure–properties relationship from materials bigdata, therefore, has recently garnered much attention in materials science. In this review, we try to shortly summarize recent research progress in this field, following the ML paradigm:(i) data acquisition →(ii) feature engineering →(iii) algorithm →(iv) ML model →(v) model evaluation →(vi) application. In section of application, we summarize recent work by following the ‘material science tetrahedron’:(i) structure and composition →(ii) property →(iii) synthesis →(iv) characterization, in order to reveal the quantitative structure–property relationship and provide inverse design countermeasures. In addition, the concurrent challenges encompassing data quality and quantity, model interpretability and generalizability, have also been discussed. This review intends to provide a preliminary overview of ML from basic algorithms to applications.
基金financial supports from the National Key Research and Development Program of China(2018YFA0209600)the Natural Science Foundation of China(22022813,21878268,52075481)。
文摘With the widespread use of lithium ion batteries in portable electronics and electric vehicles,further improvements in the performance of lithium ion battery materials and accurate prediction of battery state are of increasing interest to battery researchers.Machine learning,one of the core technologies of artificial intelligence,is rapidly changing many fields with its ability to learn from historical data and solve complex tasks,and it has emerged as a new technique for solving current research problems in the field of lithium ion batteries.This review begins with the introduction of the conceptual framework of machine learning and the general process of its application,then reviews some of the progress made by machine learning in both improving battery materials design and accurate prediction of battery state,and finally points out the current application problems of machine learning and future research directions.It is believed that the use of machine learning will further promote the large-scale application and improvement of lithium-ion batteries.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.12088101,11991060,12074029,52172136,and U1930402)。
文摘The growing worldwide energy needs call for developing novel materials for energy applications.Ab initio density functional theory(DFT)calculations allow the understanding and prediction of material properties at the atomic scale,thus,play an important role in energy materials design.Due to the fast progress of computer power and development of calculation methodologies,DFT-based calculations have greatly improved their predictive power,and are now leading to a paradigm shift towards theory-driven materials design.The aim of this perspective is to introduce the advances in DFT calculations which accelerate energy materials design.We first present state-of-the-art DFT methods for accurate simulation of various key properties of energy materials.Then we show examples of how these advances lead to the discovery of new energy materials for photovoltaic,photocatalytic,thermoelectric,and battery applications.The challenges and future research directions in computational design of energy materials are highlighted at the end.
基金funding support from the Research Center for industries of the Future(RCIF)at Westlake Universitythe start-up fund from Westlake University+4 种基金the support from the National Natural Science Foundation of China(22109086)the support from the National Natural Science Foundation of China(22109113)Young Elite Scientists Sponsorship Program by CAST(2021QNRC001)the Shuimu Tsinghua Scholar Program of Tsinghua Universitythe Natural Science Foundation of Shanxi Province(20210302124105)。
文摘As an advanced energy storage system,lithium-ion batteries play an essential role in modern technologies.Despite their ubiquitous success,there is a great demand for continuous improvements of the battery performance,including higher energy density,lower safety risk,longer cycling life,and lower cost.Such performance improvement requires the design and development of novel electrode and electrolyte materials that exhibit desirable properties and satisfy strict requirements.Atomistic modeling can provide a unique perspective to fundamentally understand and rationally design battery materials.In this paper,we review a few recent successful examples of computation-driven discovery and design in electrode and electrolyte materials.Particularly,we highlight how atomistic modeling can reveal the underlying mechanisms,predict the important properties,and guide the design and engineering of electrode and electrolyte materials.We have a conclusion with a discussion of the unique capability of atomistic modeling in battery material development and provide a perspective on future challenges and directions for computation-driven battery material developments.
基金supported by the National Natural Science Foundation of China(No.52102470).
文摘To develop emerging electrode materials and improve the performances of batteries,the machine learning techniques can provide insights to discover,design and develop battery new materials in high-throughput way.In this paper,two deep learning models are developed and trained with two feature groups extracted from the Materials Project datasets to predict the battery electrochemical performances including average voltage,specific capacity and specific energy.The deep learning models are trained with the multilayer perceptron as the core.The Bayesian optimization and Monte Carlo methods are applied to improve the prediction accuracy of models.Based on 10 types of ion batteries,the correlation coefficients are maintained above 0.9 compared to DFT calculation results and the mean absolute error of the prediction results for voltages of two models can reach 0.41 V and 0.20 V,respectively.The electrochemical performance prediction times for the two trained models on thousands of batteries are only 72.9 ms and 75.7 ms.Besides,the two deep learning models are applied to approach the screening of emerging electrode materials for sodium-ion and potassium-ion batteries.This work can contribute to a high-throughput computational method to accelerate the rational and fast materials discovery and design.
基金supported by the National Natural Science Foundation of China(No.52072153)the Postdoctoral Science Foundation of China(No.2021M690023)+2 种基金the Postdoctoral Science Foundation of Jiangsu Province(No.2021K176B)the Graduate Research Innovation Program of Jiangsu Provincial(Nos.KYCX22_3694 and KYCX23_3649)the Zhenjiang Key R&D Programmes(No.SH2021021)。
文摘With the deep integration of electrochemical research with energy,environment,catalysis,and other fields,more and more new electrochemical catalytic reactions have entered our research field.Alloy catalysts have recently emerged as a new type of nanomaterial due to the rapid development of kinetic controlled synthesis technology.These materials offer several advantages over monometallic catalysts,including larger element combinations,complex geometries,bifunctional sites,and reduced use of precious metals.This paper provides a review of alloy electrocatalysts that are designed and prepared specifically for electrocatalytic applications.The use of alloy materials in electrocatalyst design is also discussed,highlighting their widespread application in this field.First,various synthesis methods and synthesis mechanisms are systematically summarized.Following that,by correlating the properties of materials with the structure,relevant strategies toward advanced alloy electrocatalysts including composition regulation,size,morphology,surface engineering,defect engineering,interface engineering and strain engineering are classified.In addition,the important electrocatalytic applications and mechanisms of alloy electrocatalysts are described and summarized.Finally,the current challenges and prospects regarding the development of alloy nanomaterials are proposed.This review serves as a springboard from a fundamental understanding of alloy structural dynamics to design and various applications of electrocatalysts,particularly in energy and environmental sustainability.
基金the financial support from the National Natural Science Foundation of China(Grant Nos.52272153,52032004)the KLOMT Key Laboratory Open Project(2022KLOMT02-05)。
文摘Light-to-thermal conversion materials(LTCMs)have been of great interest to researchers due to their impressive energy conversion capacity and wide range of applications in biomedical,desalination,and synergistic catalysis.Given the limited advances in existing materials(metals,semiconductors,π-conjugates),researchers generally adopt the method of constructing complex systems and hybrid structures to optimize performance and achieve multifunctional integration.However,the development of LTCMs is still in its infancy as the physical mechanism of light-to-thermal conversion is unclear.In this review,we proposed design strategies for efficient LTCMs by analyzing the physical process of light-tothermal conversion.First,we analyze the nature of light absorption and heat generation to reveal the physical processes of light-to-thermal conversion.Then,we explain the light-to-thermal conversion mechanisms of metallic,semiconducting andπ-conjugated LCTMs,and propose new material design strategies and performance improvement methods.Finally,we summarize the challenges and prospects of LTCMs in emerging applications such as solar water evaporation and photothermal catalysis.
基金financially supported by the National Natural Science Foundation of China (Grants Nos. 52064013, 52064014, 52072323 and 52122211)the “Double-First Class” Foundation of Materials and Intelligent Manufacturing Discipline of Xiamen University。
文摘Aqueous zinc ion batteries(AZIBs) demonstrate tremendous competitiveness and application prospects because of their abundant resources,low cost, high safety, and environmental friendliness. Although the advanced electrochemical energy storage systems based on zinc ion batteries have been greatly developed, many severe problems associated with Zn anode impede its practical application, such as the dendrite formation,hydrogen evolution, corrosion and passivation phenomenon. To address these drawbacks, electrolytes, separators, zinc alloys, interfacial modification and structural design of Zn anode have been employed at present by scientists. Among them, the structural design for zinc anode is relatively mature, which is generally believed to enhance the electroactive surface area of zinc anode, reduce local current density, and promote the uniform distribution of zinc ions on the surface of anode. In order to explore new research directions, it is crucial to systematically summarize the structural design of anode materials. Herein, this review focuses on the challenges in Zn anode, modification strategies and the three-dimensional(3D) structure design of substrate materials for Zn anode including carbon substrate materials, metal substrate materials and other substrate materials. Finally, future directions and perspectives about the Zn anode are presented for developing high-performance AZIBs.
基金financially supported by the Technology Development Fund of China Academy of Machinery Science and Technology(No.170221ZY01)。
文摘Additive manufacturing technology is highly regarded due to its advantages,such as high precision and the ability to address complex geometric challenges.However,the development of additive manufacturing process is constrained by issues like unclear fundamental principles,complex experimental cycles,and high costs.Machine learning,as a novel artificial intelligence technology,has the potential to deeply engage in the development of additive manufacturing process,assisting engineers in learning and developing new techniques.This paper provides a comprehensive overview of the research and applications of machine learning in the field of additive manufacturing,particularly in model design and process development.Firstly,it introduces the background and significance of machine learning-assisted design in additive manufacturing process.It then further delves into the application of machine learning in additive manufacturing,focusing on model design and process guidance.Finally,it concludes by summarizing and forecasting the development trends of machine learning technology in the field of additive manufacturing.
基金supported by the International Collaboration Program of Jilin Provincial Department of Science and Technology,China(20230402051GH)the National Natural Science Foundation of China(51932003,51902050)+2 种基金the Open Project Program of Key Laboratory of Preparation and Application of Environmental friendly Materials(Jilin Normal University)of Ministry of China(2021006)the Fundamental Research Funds for the Central Universities JLU“Double-First Class”Discipline for Materials Science&Engineering。
文摘Owning various crystal structures and high theoretical capacity,metal tellurides are emerging as promising electrode materials for high-performance metal-ion batteries(MBs).Since metal telluride-based MBs are quite new,fundamental issues raise regarding the energy storage mechanism and other aspects affecting electrochemical performance.Severe volume expansion,low intrinsic conductivity and slow ion diffusion kinetics jeopardize the performance of metal tellurides,so that rational design and engineering are crucial to circumvent these disadvantages.Herein,this review provides an in-depth discussion of recent investigations and progresses of metal tellurides,beginning with a critical discussion on the energy storage mechanisms of metal tellurides in various MBs.In the following,recent design and engineering strategies of metal tellurides,including morphology engineering,compositing,defect engineering and heterostructure construction,for high-performance MBs are summarized.The primary focus is to present a comprehensive understanding of the structural evolution based on the mechanism and corresponding effects of dimension control,composition,electron configuration and structural complexity on the electrochemical performance.In closing,outlooks and prospects for future development of metal tellurides are proposed.This work also highlights the promising directions of design and engineering strategies of metal tellurides with high performance and low cost.
基金Financial supports to this work from the National Natural Science Foundation of China (Grant No. 21273145)the 085 Project of Materials Genome Engineering of Shanghai University
文摘Materials design is the most important and fundamental work on the background of materials genome initiative for global competitiveness proposed by the National Science and Technology Council of America. As far as the methodologies of materials design, besides the thermodynamic and kinetic methods combing databases, both deductive approaches so-called the first principle methods and inductive approaches based on data mining methods are gaining great progress because of their suc- cessful applications in materials design. In this paper, support vector machine (SVM), including support vector classification (SVC) and support vector regression (SVR) based on the statistical learning theory (SLT) proposed by Vapnik, is introduced as a relatively new data mining method to meet the different tasks of materials design in our lab. The advantage of using SVM for materials design is discussed based on the applications in the formability of perovskite or BaNiO3 structure, the prediction of energy gaps of binary compounds, the prediction of sintered cold modulus of sialon-corundum castable, the optimization of electric resistances of VPTC semiconductors and the thickness control of In203 semiconductor film preparation. The results presented indicate that SVM is an effective modeling tool for the small sizes of sample sets with great potential applications in materials design.
基金the National Natural Science Foundation of China(No.11404246)the Natural Science Foundation of Shandong Province(Nos.ZR2018LA014 and ZR2019QEE038)+1 种基金the Key Research and Development Plan of Shandong Province(No.2019GGX101073)Higher School Science and Technology Plan of Shandong Province(No.J17KA188).
文摘Low-dimensional all-inorganic metal halide perovskite(AIMHP)materials,as a new class of nanomaterials,hold great promise for various optoelectronic devices.In the past few years,tremendous progress has been achieved in the development of efficient and stable AIMHP nanomaterials for optical property studies and related applications.Here,we offer a critical overview on the unique merits and the state-of-the-art design of AIMHP using different composition strategies.Then,the effects of material compositions,dimensionality,morphologies and structures on optical properties are summarized.We also comprehensively present recent advances in the development AIMHP nanomaterials for practical applications including solar cells,light-emitting diodes,lasers and photodetectors.Lastly,the critical challenges and future opportunities in this emerging field are highlighted.
文摘An integrated modeling tool coupling thermo- dynamic calculation and kinetic simulation of multicom- ponent alloys is developed under the framework of integrated computational materials engineering. On the basis of PandatTM software for multicomponent phase diagram calculation, the new tool is designed in an inte- grated workspace and is targeted to understand the com- position-processing-structure-property relationships of multicomponent systems. In particular, the phase diagram calculation module is used to understand the phase stability under the given conditions. The calculated phase equilib- rium information, such as phase composition and chemical driving force, provides input for the kinetic simulation. In this paper, the design of the modeling tool will be pre- sented and the calculation examples from the different modules will also be demonstrated.
基金the US Department of Energy(DOE),Office of Science,Basic Energy Sciences(BES),Materials Sciences and Engineering Division(VRC,JRM),and the Office of Science Early Career Research Program(VRC).SPB acknowledges support from the US National Science Foundation under Grant No.DMR-1037898CAB acknowledges support from the Laboratory Directed Research and Development program of Oak Ridge National Laboratory,managed by UT-Battelle,LLC,for the U.S.Department of Energy.This research used resources of the National Energy Research Scientific Computing Center,which is supported by the Office of Science of the US Department of Energy under Contract No.DE-AC02-05CH11231.
文摘We review our efforts to develop and implement robust computational approaches for exploring phase stability to facilitate the prediction-to-synthesis process of novel functional oxides.These efforts focus on a synergy between(i)electronic structure calculations for properties predictions,(ii)phenomenological/empirical methods for examining phase stability as related to both phase segregation and temperature-dependent transitions and(iii)experimental validation through synthesis and characterization.We illustrate this philosophy by examining an inaugural study that seeks to discover novel functional oxides with high piezoelectric responses.Our results show progress towards developing a framework through which solid solutions can be studied to predict materials with enhanced properties that can be synthesized and remain active under device relevant conditions.
基金the financial support from the National Key Research and Development Program of China(2019YFB2203400)the"111 Project"(B20030)ARC DP210102215。
文摘Lithium-selenium(Li-Se)batteries are deemed as an emerging high energy density electrochemical energy storage system owing to their high specific capacity and volume capacity.Prior to their practicality,a series of critical challenges from the Se cathode side need to be overcome including low reactivity of bulk Se,shuttle effect of intermediates,sluggish redox kinetics of polyselenides,and volume change etc.In this review,recent progress on design strategies of functional Se cathodes are comprehensively summarized and discussed.Following the significance and key challenges,various efficient functionalized strategies for Se cathodes are presented,encompassing covalent bonding,nanostructure construction,heteroatom doping,component hybridization,and solid solution formation.Specially,the universality of these functional strategies are successfully extended into Na-Se batteries,K-Se batteries,and Mg-Se batteries.At last,a brief summary is made and some perspectives are offered with the goal of guiding future research advances and further exploration of these strategies.
基金Project supported by the National Natural Science Foundation of China(Grant No.51772321)the Beijing Science and Technology Project(Grant No.D171100005517001)+1 种基金the National Key Research and Development Plan(Grant No.2017YFB0701602)the Youth Innovation Promotion Association(Grant No.2016005)
文摘This paper reviews the rapid progress in the field of high-throughput modeling based on the Materials Genome Initiative, and its application in the discovery and design of lithium battery materials. It offers examples of screening, optimization and design of electrodes, electrolytes, coatings, additives, etc. and the possibility of introducing the machine learning method into material design. The application of the material genome method in the development of lithium battery materials provides the possibility to speed up the upgrading of new candidates in the discovery of lots of functional materials.
基金Supported by the National Natural Science Foundation of China under Grant Nos 11372038 and 11402023
文摘A simple uniaxial oedometric system is developed to test the elastic modulus of granular materials. The stress- strain relationship is first measured under conditions of uniaxial compression with additional lateral stress and strain, then the elastic modulus of the material is determined by the linear fitting method. It is found that the modulus is positively correlated to the grain size and negatively correlated to the container size. Arching and dragging are revealed to be the mechanism of such correlations by using the digital image correlation method and the pressure film technology based on the statistical method.
文摘The genetic algorithm was used in optimal design of deep jet method pile.The cost of deep jet method pile in one unit area of foundation was taken as the objective function.All the restrains were listed following the corresponding specification.Suggestions were proposed and the modified.The real-coded Genetic Algorithm was given to deal with the problems of excessive computational cost and premature convergence.Software system of optimal design of deep jet method pile was developed.