材料信息学及其在材料研究中的应用

发布时间：2018-12-20 16:35

【摘要】：2011年美国奥巴马总统提出的材料基因组计划(MGI),旨在以比原先至少快两倍的速度开发和制造先进材料,且成本仅为原先的几分之一,这促使了材料信息学的快速发展。材料信息学是信息学技术在材料学中的应用,通过建设材料信息数据库、集成材料研究设计平台和材料数据挖掘方法对材料大数据进行分析和预测,快速发现决定材料性能的"基因",也就是材料成分-工艺-组织-性能之间的定量关系,可以有效地加快材料研发设计。介绍了材料信息学的基本概念和主要研究领域,描述了材料信息学中的3个主要组成部分:材料信息数据库、集成材料设计平台和材料数据挖掘技术的主要内容和应用实例。材料信息数据库储存和管理各类材料数据,包括材料基础性能、晶体结构数据、模拟计算数据、试验与工艺数据、专利数据和各类出版物等;集成材料设计平台提供各种模拟计算方法,如第一性原理、分子动力学、CALPHAD方法、相场模拟和有限元分析;数据挖掘是统计学、机器学习、信息学、可视化技术等学科的交叉领域,是从大数据中发现知识的实用方法。并介绍了成都材智科技搭建的"材智云"集成材料设计平台的框架和功能。思考了材料信息学在材料领域中应用时所面临的难题。
[Abstract]:The material Genome Project (MGI),) proposed by President Barack Obama in 2011 aims to develop and manufacture advanced materials at a rate of at least twice as fast as before and at a cost of only a fraction of the original cost, which has contributed to the rapid development of material informatics. Material informatics is the application of informatics technology in material science. Material big data is analyzed and predicted by building material information database, integrating material research and design platform and material data mining method. Rapid discovery of the "gene" that determines the properties of materials, that is, the quantitative relationship between material components, processes, and properties, can effectively speed up material development and design. This paper introduces the basic concepts and research fields of material informatics, and describes three main components of material informatics: material information database, integrated material design platform and material data mining technology. The material information database stores and manages all kinds of material data, including material basic performance, crystal structure data, simulation calculation data, test and process data, patent data and various publications. The integrated material design platform provides a variety of simulation methods, such as first-principles, molecular dynamics, CALPHAD method, phase field simulation and finite element analysis; Data mining is an interdisciplinary field of statistics, machine learning, informatics, visualization technology and so on. It is a practical method to discover knowledge from big data. It also introduces the frame and function of the integrated material design platform of "Caizhi Cloud" built by Chengdu Timber Science and Technology. The problems faced by the application of material informatics in the field of materials are considered.
【作者单位】：钢铁研究总院;成都材智科技有限公司;南京工业大学材料科学与工程学院;IMDEA
【基金】：国家自然科学基金资助项目(51571113) 江苏省前瞻性联合研究项目(SBY2016020451)
【分类号】：TB30

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