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Use of materials genome initiative in Lithium Secondary Batteries materials Design

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Journal of the Chinese Ceramic Society 2014年第1期1卷 42-47页

作者： WU Musheng XIAO Jianmao XU Bo OUYANG Chuying Department of Physics Jiangxi Normal University School of software Engineering Jiangxi Normal University

Lithium secondary battery is widely used in electronics, and will has a promising application as a power supply for electrical vehicles and energy storage devices of solar energy power station. However, it is difficult for the existing lithium secondary batteries to have the effective energy density and cycling life in future applications due to the physical limits of the materials used. In order to develop novel battery materials, the materials genome initiative(MGI) for the material design has attracted much attention. In this paper, recent development on the design of novel battery materials by means of the MGI was reviewed. The basic aspects of MGI were described, and the design of novel battery materials by MGI was discussed.

关键词： materials genome initiative lithium secondary battery high-throughput computation

High-throughput research on superconductivity

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Chinese Physics B 2018年第12期27卷 9-15页

作者： Mingyang Qin Zefeng Lin Zhongxu Wei Beiyi Zhu Jie Yuan Kui Jin Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China Songshan Lake materials Laboratory Dongguan 523808China Department of materials Science and Engineering and Center for Nanophysics and Advanced MaterialsUniversity of MarylandCollege ParkMaryland 20742USA

As an essential component of the materials genome initiative aiming to shorten the period of materials research and development, combinatorial synthesis and rapid characterization technologies have been playing a more and more important role in exploring new materials and comprehensively understanding materials properties. In this review, we discuss the advantages of high-throughput experimental techniques in researches on superconductors. The evolution of combinatorial thin-film technology and several high-speed screening devices are briefly introduced. We emphasize the necessity to develop new high-throughput research modes such as a combination of high-throughput techniques and conventional methods.

关键词： superconductivity materials genome initiative high-throughput experimental technology high-throughput research mode

Combinatorial synthesis and high-throughput characterization of copper-oxide superconductors

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Chinese Physics B 2018年第11期27卷 126-129页

作者： J Wu A T Bollinger X He I Bozovic Brookhaven National Laboratory Upton New York 11973-5000 USA Applied Physics Department Yale University New Haven CT 06520 USA

Fast synthesis and screening of materials are vital to the advance of materials science and are an essential component of the materials genome initiative. Here we use copper-oxide superconductors as an example to demonstrate the power of integrating combinatorial molecular beam epitaxy synthesis with high-throughput electric transport measurements. Leveraging this method, we have generated a phase diagram with more than 800 compositions in order to unravel the doping dependence of interface superconductivity. In another application of the same method, we have studied the superconductorto-insulator quantum phase transition with unprecedented accuracy in tuning the chemical doping level.

关键词： materials genome initiative combinatorial growth high-throughput characterization copperoxide superconductors

The materials data ecosystem： materials data science and its role in data-driven materials discovery

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Chinese Physics B 2018年第11期27卷 120-125页

作者： Hai-Qing Yin Xue Jiang Guo-Quan Liu Sharon Elder Bin Xu Qing-Jun Zheng Xuan-Hui Qu Collaborative Innovation Center of Steel Technology University of Science and Technology Beijing Beijing 100083 China Beijing Laboratory of Metallic materials and Processing for Modern Transportation University of Science and Technology Beijing Beijing 100083 China Beijing Key Laboratory of materials genome Engineering University of Science and Technology Beijing Beijing 100083 China Computer Science and Engineering The Pennsylvania State University University Park PA 16802 USA Kennametal Inc. 1600 Technology Way Latrobe PA 15650 USA Institute of Advanced materials and Technology University of Science and Technology Beijing Beijing 100083 China

Since its launch in 2011, the materials genome initiative（MGI） has drawn the attention of researchers from academia,government, and industry worldwide. As one of the three tools of the MGI, the use of materials data, for the first time, has emerged as an extremely significant approach in materials discovery. Data science has been applied in different disciplines as an interdisciplinary field to extract knowledge from data. The concept of materials data science has been utilized to demonstrate its application in materials science. To explore its potential as an active research branch in the big data era, a three-tier system has been put forward to define the infrastructure for the classification, curation and knowledge extraction of materials data.

关键词： materials genome initiative materials data science data classification life-cycle curation

Discovery and design of lithium battery materials via high-throughput modeling

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Chinese Physics B 2018年第12期27卷 27-34页

作者： Xuelong Wang Ruljuan Xiao Hong Li Llquan Chen Institute of Physics Chinese Academy of SciencesBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China

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.

关键词： materials genome initiative lithium battery materials high-throughput simulations material design

How Machine Learning Accelerates the Development of Quantum Dots?

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Chinese Journal of Chemistry 2021年第1期39卷 181-188页

作者： Jia Peng Ramzan Muhammad Shu-Liang Wang Hai-Zheng Zhong MIIT Key laborotory for Low-Dimensional Quantum Structure and Devices School of Materials Sciences&EngineeringBeiing Institute of Technology100081 BeijingChina School of Computer Science&Technology Beijing Institute of TechnologyBeijing 100081China

With the rapid developments in the field of information technology,the material research society is looking for an alternate scientific route to the traditional methods of trial and error in material research and process *** learning emerges as a new research paradigm to accel-erate the application-oriented material *** dots are ex-panded as functional nanomaterials to enhance cutting-edge photonic ***,they suffer from uncertainty in industrial fabrication and ***,we discuss how machine learning accelerates the development of quantum *** basic principles and operation proce-dures of machine learning are described with a few representative examples of quantum *** emphasize how machine learning contributes to the optimization of synthesis and the analysis of material *** conclude,we give a short perspective discussing the problems of combining machine learning and quantum dots.

关键词： Quantum dots Machine learning materials genome initiative Neural networks On-demand

Physics towards next generation Li secondary batteries materials:A short review from computational materials design perspective

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Science China(Physics,Mechanics & Astronomy) 2013年第12期56卷 2278-2292页

作者： OUYANG ChuYing CHEN LiQuan Beijing National Laboratory for Condensed Matter Physics Laboratory for Solid State IonicsInstitute of PhysicsChinese Academy of Sciences

The physics that associated with the performance of lithium secondary batteries(LSB)are *** key physical problems in LSB include the electronic conduction mechanism,kinetics and thermodynamics of lithium ion migration,electrode/electrolyte surface/interface,structural(phase)and thermodynamics stability of the electrode materials,physics of intercalation and *** relationship between the physical/chemical nature of the LSB materials and the batteries performance is summarized and discussed.A general thread of computational materials design for LSB materials is emphasized concerning all the discussed physics *** order to fasten the progress of the new materials discovery and design for the next generation LSB,the materials genome initiative(MGI)for LSB materials is a promising strategy and the related requirements are highlighted.

关键词： lithium secondary batteries physics problems computational materials design materials genome initiative

Data mining-aided materials discovery and optimization

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Journal of Materiomics 2017年第3期3卷 191-201页

作者： Wencong Lu Ruijuan Xiao Jiong Yang Hong Li Wenqing Zhang materials genome Institute of Shanghai University Shanghai Materials Genome InstituteShanghai 200444China Institute of Physics Chinese Academy of SciencesBeijingChina

Recent developments in data mining-aided materials discovery and optimization are reviewed in this paper,and an introduction to the materials data mining(MDM)process is provided using case *** qualitative and quantitative methods in machine learning can be adopted in the MDM process to accomplish different tasks in materials discovery,design,and ***-of-the-art techniques in data mining-aided materials discovery and optimization are demonstrated by reviewing the controllable synthesis of dendritic Co_(3)O_(4) superstructures,materials design of layered double hydroxide,battery materials discovery,and thermoelectric materials *** results of the case studies indicate that MDM is a powerful approach for use in materials discovery and innovation,and will play an important role in the development of the materials genome initiative and materials Informatics.

关键词： Data mining materials design Co3O4 superstructures Layered double hydroxide Battery materials Thermoelectric materials materials genome initiative

Understanding the materials genome from the Perspective of Computational Thermodynamics and Kinetics

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Journal of the Chinese Ceramic Society 2014年第1期1卷 36-41页

作者： LU Xiaogang ZHU Naqiong LIU Wei JIN Zhanpeng School of materials Science and Engineering Shanghai University School of materials Science and Engineering Central South University

A combination of calculations, experiments and databases is intrinsically realized in the methods of computational thermodynamics and kinetics. Together with the dedicated databases assessed from the experimental data, the meso-scale computational thermodynamics and kinetics can be integrated with micro- and macro-scale simulations to establish an integrated platform to accelerate the materials development and deployment. It is valuable and beneficial to understand the concept of materials genome from the perspective of computational thermodynamics and kinetics.

关键词： materials genome initiative computational thermodynamics computational kinetics first-principles calculations database Integrated Computa-tional materials Engineering