文章信息/Info

Title:

Materials Informatics and Its Application in Materials Research

作者:

王  卓; 王  礞; 雍歧龍; 郭艷華; 崔予文

鋼鐵研究總院，成都材智科技有限公司，南京工業大學，IMDEA Materials Institute, C/Eric Kandel 2,

Author(s):

WANG Zhuo;  WANG Meng;  YONG Qilong;  GUO Yanhua;  CUI Yuwen

China Iron & Steel Research Institue Group, Matclouds CO.,Ltd, Nanjing Tech University, IMDEA Materials Institute

關鍵詞:

材料信息學; 材料數據庫; 材料集成設計平臺; 數據挖掘; 大數據

Keywords:

materials informatics;  materials databases;  integrated materials design platform;  data mining;  big data

DOI:

10.7502/j.issn.1674-3962.2017.02.08

文獻標志碼:

A

摘要:

2011年美國奧巴馬總統提出的材料基因組計劃(MGI)，旨在以比原先至少快兩倍的速度開發和制造先進材料，且成本僅為原先的幾分之一，這促使了材料信息學的快速發展。材料信息學是信息學技術在材料學中的應用，通過建設材料信息數據庫、集成材料研究設計平臺和材料數據挖掘方法對材料大數據進行分析和預測，快速發現決定材料性能的“基因”，也就是材料成分-工藝-組織-性能之間的定量關系，可以有效地加快材料研發設計。介紹了材料信息學的基本概念和主要研究領域，描述了材料信息學中的3個主要組成部分：材料信息數據庫、集成材料設計平臺和材料數據挖掘技術的主要內容和應用實例。材料信息數據庫儲存和管理各類材料數據，包括材料基礎性能、晶體結構數據、模擬計算數據、試驗與工藝數據、專利數據和各類出版物等；集成材料設計平臺提供各種模擬計算方法，如第一性原理、分子動力學、CALPHAD方法、相場模擬和有限元分析；數據挖掘是統計學、機器學習、信息學、可視化技術等學科的交叉領域，是從大數據中發現知識的實用方法。并介紹了成都材智科技搭建的“材智云”集成材料設計平臺的框架和功能。思考了材料信息學在材料領域中應用時所面臨的難題。

Abstract:

The Materials Genome Initiative (MGI) project proposed by President Obama in 2011 is aimed at two times faster of developing and manufacturing of advanced materials while at a fraction of cost than before. This project promoted the rapid development of materials informatics that is the application of information technology in materials science. Material information database, integrated materials design platform and data mining methods are used to analyze and predict materials big data, and further reveal the quantitative relationships of the constituents-process-microstructure-properties in materials science, which is the gene to determine the materials properties. The design and development of advanced materials can be effectively speeded up by materials informatics. This article describes the concepts and main research areas of materials informatics. The materials information databases provide the storage and management service of materials data, such as crystal structure data, simulated and predicted data,experimental and processing data, and even patent data and various kinds of publications. Integrated materials design platform provides multiscale simulation techniques of materials research, such as the first-principles calculation, molecular dynamics, CALPHAD method, phase-field simulation and finite element analysis, etc. The calculated data can be added to the materials databases. Data Mining is an interdisciplinary field merging methods from statistics, machine learning, information science, visualization and other disciplines.It is a very useful approach to discover knowledge from materials big data produced by combination of experiments and high throughput calculation. The application of materials databases, integrated materials design platform and data mining in materials research are introduced. Especially, the framework and function of “MATGENE” integrated materials design platform built by Matclouds technology in Chengdu are also described. Finally the challenges of materials informatics in materials research are discussed.