本科技报告为国家重点研发计划“高通量自动流程材料集成计算算法与软件及其在先进存储材料中的应用”课题二“高通量材料数据管理、可靠性分析与智能学习”的验收报告。本课题主要研究目标包含：构建阻变/相变存储材料的第一原理计算高通量计算数据库系统；构建相变/阻变材料相图热力学数据库系统；分析与量化高通量计算材料数据的可靠性，并揭示其误差传递规律；实现海量异质材料数据的管理与挖掘开发面向新材料性能预测的智能学习与同化的集成化大数据处理模式。针对上述目标，课题组使用了数据库技术、不确定性量化等方法，在材料数据库、材料计算及共性算法、跨尺度计算和数据驱动的新材料设计这三个方面取得了重要成果。在数据库上，课题组自主构建了相变/阻变材料相图热力学数据库系统，并自主研发了材料数据管理系统Data Vault;开发了材料数据清洗、挖掘、分类技术，可实现与其它材料数据库平台的跨平台及连接查询的并行功能；利用项目组其它课题数据，共同构建了阻变/相变存储材料的第一原理计算高通量数据库系统。在共性算法上，课题组开发了可用于体模量、互扩散系数、二元相图等材料性质的高效算法，提供了动态系统状态预测修正的数据同化算法。在材料计算和新材料设计上，课题组计算了部分相变与阻变材料相关体系的相图；设计了可用于信息存储的二维本征铁磁体、Janus本征铁磁半导体和新型二维直接带隙半导体In2Ge2Te6。This report is the final report for program titled“High-throughput material data management,reliability analysis and intelligent learning”of the National Key Research and Development Program of China(high-throughput and automatic material integrated computation and software and applications in information-storage materials).The main objectives of this project are:construct the database for high-throughput ab initio data of phase-change RAM and resistance-change RAM materials;construct the database for phase diagrams of PC-RAM and R-RAM materials;analyze and quantify the reliability of high-throughput computational material data and explain its error propagation mechanism;achieve an integrated big-data process mode for large heterogeneous material data management and mining aiming for new material properties learning and data assimilation.To address those objectives,the program teams have employed multi-disciplinary methods and techniques including database and uncertainty quantification.In the duration of the program,a number of progresses have been made which can be categorized into three major fields:database,numerical frameworks for computational materials and similar problems,multi-scale computation and data-driven new material design.To be specific,for database,we have constructed the database for phase diagrams of PC-RAM and R-RAM materials;developed the material data management system Data Vault to provide internet services;developed material data cleaning,mining and category techniques and achieved parallel searching across various material database platforms;constructed the database for high-throughput ab initio data of PC-RAM and R-RAM materials using data from other participating teams of the same project.For numerical frameworks for computational materials and similar problems,we have developed efficient algorithms to estimate bulk modulus,inter-diffusion coefficients and phase diagrams,and developed data assimilation frameworks to correct prediction for dynamic systems。For multi-scale computation and data-driven new material design,we have computed the phase diagrams of phase-change RAM and resistance-change RAM related materials;design 2D ferromagnets,2D magnetic Janus semiconductor and 2D semiconductor In2Ge2Te6 using material data.

开发用户友好的高通量自动流程计算平台是材料基因工程思想实施和推广的重要基础，也是本课题的核心研究内容。本课题自主研发了高通量自动流程材料集成计算平台ALKEMIE,并部署于国家超算(天津、郑州)中心等5家超算中心;ALKEMIE可实现10000量级高通量自动流程计算，可实现建模、计算和分析的高通量自动流程。ALKEMIE具有跨尺度计算和机器学习功能，可实现第一原理高通量计算、机器学习和分子动力学模拟的无缝集成；实现了VASP与opencalphad及GIBBS2软件的耦合、VASP与动态蒙特卡洛的耦合；集成了相场计算软件Open Phase等。ALKEMIE具有友好的用户界面和良好的可扩展性、可移植性。基于ALKEMIE平台高通量计算筛选的新型相变存储材料已获得实验验证，包括Y-Sb2Te3、C-GeSb等相变存储材料。同时课题自主开发了材料性质计算专用算法和软件，包括电子结构计算算法shLDA-1/2、基于进化算法和团簇展开集成的缺陷结构预测算法pyGACE和金属性低维材料热导率的精准计算方法。在这些开发的计算平台、算法和软件的基础上，进行了多种材料的研究和设计，包括相变型信息存储材料、阻变型信息存储材料、其它新型信息存储材料等。同时还将这些方法拓展应用到了热电材料、新型能源材料等领域，展现了所研发方法和计算平台的普适性。The development of a user-friendly high-throughput automatic calculation platform is an important foundation for the material genome engineering,which is also the main content of this report.Here we developed the high-throughput automatic material calculation platform named ALKEMIE,and deployed it in 5 supercomputer centers including the National Supercomputer Center in Tianjin;ALKEMIE can perform 10000-level high-throughput automatic calculations.ALKEMIE has multi-scale calculation and machine learning functions,it has integrated DFT with MD,VASP with opencalphad,DFT with KMC.ALKEMIE has a friendly user interface and good scalability.New phase-change information storage materials screened based on the high-throughput calculation using ALKEMIE have been experimentally verified,including Y-Sb2Te3 and C-GeSb.At the same time,we developed algorithm and software for material properties calculation,including electronic structure calculation algorithm shLDA-1/2,defect structure prediction algorithm pyGACE based on evolutionary algorithm and cluster expansion method,and accurate calculation method for thermal conductivity of metallic low-dimensional materials.On the basis of these developed computing platform,algorithm and software,research and design of a variety of materials have been carried out,including phase change information storage materials,resistance switching information storage materials,and other new information storage materials.In addition to the materials for information storage,these methods are also applied to thermoelectric materials,energy materials and other fields.

本课题“先进存储材料与器件的全流程设计及制备”由中科院上海微系统与信息技术研究所、中科院微电子研究所和北京航空航天大学共同承担，负责相变和阻变存储材料与器件的设计、制备、性能验证与机理研究等方面的工作。主要研究内容：基于相变和阻变材料制备、表征以及存储器加工、测试平台，从速度、功耗、循环次数、数据保持力等关键性能方面验证由高通量计算获得的新型相变和阻变材料应用于相变和阻变存储器的可行性；结合高分辨微结构表征手段、理论计算与模拟、电性能测试结果研究相变和阻变材料及其器件的存储机理。达到的研究目标：通过3-4年的研究，研制出2-3种优化组分的存储材料及其原型器件，为加快我国相变和阻变存储技术的产业化发展提供支撑和指导。实现的主要技术指标：实现器件存储窗口一个数量级以上，操作速度达10 ns,擦写次数达1E6次。The project"Full-process design and preparation of advanced materials and devices for data storage"is jointly undertaken by Shanghai Institute of Microsystem and Information Technology,Chinese Academy of Sciences,Institute of Microelectronics,Chinese Academy of Sciences,and Beihang University.It is responsible for phase change and resistance change storage materials and devices.Design,preparation,performance verification and mechanism research work.Main research content:Based on the preparation and characterization of phase change and resistance change materials,as well as memory processing and test platforms,verify the new phase change and resistance obtained by high-throughput calculations in terms of speed,power consumption,cycle times,data retention and other key performance The feasibility of the application of variable materials in phase change and resistive memory;combining high-resolution microstructure characterization methods,theoretical calculations and simulations,and electrical performance test results to study the storage mechanism of phase change and resistive materials and their devices.Research goal reached:Through 3-4 years of research,develop 2-3 kinds of optimized composition storage materials and their prototype devices to provide support and guidance for accelerating the industrialization of phase change and resistive storage technology in my country.Main technical indicators achieved:Achieve a storage window of more than one order of magnitude,an operating speed of 10 ns,and a cyclic erasing and writing times of 1E6.