<span style="FONT-FAMILY: 宋体">材料基因组计划与第一性原理高通量计算</span>-中国材料进展

文章信息/Info

Title:: Materials Genome Initiative and First-principles High-throughput Computation

摘要:: 作者介绍了材料基因组计划的目标与核心思想，讨论了材料基因的来源与定义。虽然材料基因和计算材料都不是新事物，但两者均是材料基因组计划的核心要素，是加快新材料发展的关键。集成计算材料工程是材料基因组计划的基本要素，集合原子、微观、介观和宏观尺度计算工具的材料集成计算在新材料设计、工艺优化、环境响应方面发挥着重要作用。通过几个研究项目，作者介绍了第一性原理计算在新材料设计方面的应用，展示了高通量计算筛选新材料的强大功能。不仅如此，高通量计算结果和实验数据的结合将促进对材料物性的认识和材料基因组数据库的建设，为新材料设计提供有益信息。实施材料基因组计划，认识并建立材料结构与属性之间演化规律与新材料发现同等重要。此外，材料基因组计划还旨在变革材料研发理念与模式，在材料研发的全周期过程中采用交互、连续的流程模式，开发并集成计算工具、实验工具、数据信息三大基础构架模块。

Abstract:: Materials Genome and computational materials both are the key to speed up marketing new material and to the materials genome imitative (MGI) although they both are not new. In the present article, the author introduced the goal and core concepts of MGI, 　 and discussed the definition and understandings to materials genome. The integrated computational materials engineering (ICME) is the essential ingredient of MGI. Integrated computational materials combined the atomic, microscopic, mesoscopic and macroscopic scale computational tools play important role from the initial discovery and optimizing to the environmental testing. Through few projects, the applications of first-principles calculations in new materials design, and high-throughput computation in certain materials screening are presented. Combination of high-throughput computation and experiments will furtherance people knowing materials, constructing database, and providing useful information for new materials design. For MGI, knowing the relation between the material structures and properties and designing new material both are important. Additional, MGI aimed to change the conventional R&D pattern, combining calculation, experiment, database, applying interactive and concurrent technological procedure in the whole process from discovery to applications.