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纵观人类历史,材料科学的变革往往带来文明进程的跨越式进步。材料科学是一门以实验为基础的系统科学。传统材料科学研究主要依赖“试错”实验方法,按照“提出假设-实验验证”的方式顺序迭代,不断逼近目标材料,这种方法耗时费力,通常一种新材料从研发到应用需要10~20年[1],已无法满足工业快速发展对新材料的需求,急需通过变革研究方法推进材料科学的加速发展。
材料基因组技术是近年来兴起的材料研究新方法和新理念,是材料科学研究方法的一次革命与飞跃,是当今世界材料科学与工程领域的最前沿。其灵魂是通过“多学科融合”实现“高通量材料设计与试验”,其核心目标在于通过“高通量计算、实验和大数据分析”技术加速材料“发现-研发-生产-应用”全过程,缩短材料研发周期,降低材料研发成本,引发新材料领域的科技创新和商业模式的变革[2]。
材料基因组技术包括高通量材料计算模拟、高通量材料实验和材料数据库三大组成要素;其中材料计算模拟是实现“材料按需设计”的基础,可以帮助缩小高通量材料实验范围,提供实验理论依据;高通量材料实验起着承上启下的角色,既可以为材料模拟计算提供海量的基础数据和实验验证,也可以充实材料数据库,并为材料信息学提供分析素材,同时还可以针对具体应用需求,直接快速筛选目标材料[3];材料数据库可以为材料计算模拟提供计算基础数据,为高通量材料实验提供实验设计的依据,同时计算和实验所得的材料数据亦可以丰富材料数据库的建设。本文基于作者及合作者前期在《科技导报》撰写的材料基因组技术相关综述[3-5],简要回顾材料基因组技术的发展历程,重点总结了材料基因组技术的进展,并介绍我校在材料基因组技术方向取得的工作基础和未来发展趋势。
Progress on Materials Genome Technology
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摘要: 材料基因组技术是近年来兴起的材料研究新理念和新方法,是当今世界材料科学与工程领域的最前沿。材料基因组技术的实质是通过融合高通量材料计算设计、高通量材料实验和材料数据库三大组成要素,构建材料设计研发的协同创新网络,加速新材料从发现到应用的全过程。其中,高通量材料实验经过20多年的发展,目前已面向多种形态材料和多种服役性能形成了一系列成功案例,高通量材料计算模拟和材料数据库近几年也取得了较大进展。该文简要回顾了材料基因组技术的主要内容和发展历程,总结了具有代表性的高通量实验技术,以及高通量材料计算和材料数据库的应用案例,并介绍了电子科技大学在材料基因组技术方向取得的成果和工作基础,希望可以为我校在该领域的进一步发展规划和"一校一带"战略提供一定的参考。Abstract: Materials genome is an emerging technology to accelerate materials discovery, development, and deployment. In the past two decades, high-throughput materials experimentation tools have been developed and applied successfully to the discovery of a number of materials, ranging from advanced catalysts, dielectrics, electrodes, to high-temperature alloys. Materials computation and database technologies have also made remarkable progresses, particularly represented by the integrated computational materials engineering (ICME) developed in the past decade. Materials genome research integrates high-throughput computation and simulation, high-throughput experimentation, and materials database, throughout the materials discovery-to-deployment process, targeting to cut the materials development time and cost significantly. This review, is trying to give a brief and comprehensive introduction to materials genome technologies, with emphasis on high-throughput materials experimentation, as well as applications of materials computation and database. University of Electronics Science and Technology of China is one of the most active institutes in China in the filed of materials genome research, and some progresses are also highlighted in this review.
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图 1 材料基因组技术发展历程[3]
图 2 材料基因组技术与人类基因组技术对比[22]
图 5 连续掩模法[3]
图 12 亚申科技PRS-16多通道高通量反应器系统[3]
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