Progress in the Application of Molecular Dynamics in Microscopic Plastic Deformation of Magnesium and Its Alloys
WANG Yuye1, TANG Aitao1,2, PAN Rongjian3, PAN Fusheng1,2
1 College of Materials Science and Engineering, Chongqing University, Chongqing 400044; 2 National Engineering Research Center for Magnesium Alloys, Chongqing University, Chongqing 400044; 3 The First Sub-Institute, Nuclear Power Institute of China, Chengdu 610005
Abstract: As the lightest metal structural materials, magnesium alloy has great application potential due to its high specific strength and specific stiffness. However, magnesium alloy is a hexagonal close packed structure with a limited number of active slip systems so that low ability of plastic deformation at room temperature becomes one of the major reasons limits the wider applications of magnesium alloy. Investigating and understan-ding the microscopic plastic deformation mechanism of magnesium and its alloys can provide further innovation to design alloys and optimize process. The complex behavior and the mechanism of plastic deformation in magnesium and its alloys result in clarifying the relationships between microstructure, deformation condition and materials properties difficultly only using experimental methods. Since molecular dynamics (MD) is an important method to understand various properties and phenomena of atoms or molecules under microscale, it attracts increasing attention to be applied to study magnesium and its alloys. It can calculate various thermodynamic and kinetic properties, and simulate atomic motion under specific loading conditions by using MD. Accordingly, recent reports pay more attention to the problems of dislocation and slips, twinning, and grain boundary about the microscopic deformation mechanism of magnesium and its alloys which basic slip system is basal slip, and the potential slip systems are prismatic and pyramidal slips. Generally, MD can be performed to explore the activity of slip systems under tension or compression, especially the slide and dissociation of 〈c+a〉 dislocation. In comparison with face-centered cubic and body-centered cubic metal, the contribution of twinning to plastic deformation is more obvious in magnesium and its alloys because of the less slip systems. There have been studies that discuss the nucleation conditions and the types of twins through setting initial defect, microstructure, solute atoms or other cases to simulate the nucleation and growth of twins. The study of grain boundaries can be related to the mechanism of polycrystalline plastic deformation such as fine grain strengthening and texture. Ho-wever, the size scale that can be achieved by MD methods is still difficult to simulate micron-sized polycrystals so that researchers tended to rea-lize the migration behavior and the interaction with other microstructures of grain boundaries in bi-crystals and nanopolycrystals. Important here is that the reliability of MD depends mainly on the accuracy of the interatomic potentials. In the early days, MD is only used in pure magnesium with the lack of interatomic potentials. And in recent years, with the improvement of interatomic potentials, especially the second nearest neighbor modified embedded-atom method (2NN MEAM), the investigations of magnesium and its alloys are increasing together with the development of interatomic potentials which can be used to describe binary magnesium alloys. In this paper, the MD theory and method are introduced briefly, and go further to review the MD to study the microscopic plastic deformation mechanism of magnesium and its alloys. It summarized the application of MD in interatomic potentials of magnesium and its alloys, dislocation and slips, twinning, grain boundary, solute atoms and second phases. At the end, it presented several prospects about MD applied to magnesium and its alloys.
作者简介: 王煜烨,硕士研究生,2016年毕业于河海大学,获得金属材料工程工学学士学位。现为重庆大学硕士研究生,在汤爱涛教授的指导下进行研究,主要研究领域为镁合金的分子动力学计算模拟。汤爱涛教授,博士研究生导师,国家镁合金材料工程技术研究中心骨干研究人员。以镁合金、铝合金和复合材料为重点,主要从事材料数据库、材料的计算模拟以及高性能材料的研究。1984年本科毕业于重庆大学冶金系,2004年博士毕业于重庆大学材料学院,先后担任了五门本科课程和一门研究生课程的教学工作,是“计算机在材料科学与工程中的应用课程”的骨干教师。出版过教材和专著,负责和主研过多项国家级科研项目。作为持证人获得国家科技进步二等奖一项、教育部科技进步一等奖一项、中国高校科技进步一等奖一项、重庆市科技进步三等奖一项,并获得多项国家授权发明专利,发表重要论文60多篇。tat@cqu.edu.cn.潘复生教授,重庆大学教授、博士研究生导师,中国工程院院士。重庆大学国家镁合金材料工程技术研究中心主任,重庆市科学技术协会主席,重庆市科学技术研究院(简称重科院和重庆科学院)院长,中国工程科技发展战略重庆研究院院长。德国斯图加特大学和日本千叶大学客座科学家,英国玛丽皇后学院访问教授,澳大利亚昆士兰大学荣誉教授,俄罗斯矿业科学院院士,亚太材料科学院院士。现兼任国际标准化组织(ISO)“镁及镁合金技术委员会”主席、Elsevier出版社 Journal of Magnesium and Alloys国际刊物主编、科学出版社《大学科普丛书》编委会主任、中国材料研究学会副理事长等。潘复生专长镁合金、铝合金、工具钢、冶金铸轧技术、冶金熔体纯净化技术等方面的研究和应用,已发表SCI收录论文450多篇,出版著作12部(本)。
引用本文:
王煜烨, 汤爱涛, 潘荣剑, 潘复生. 分子动力学在镁及镁合金微观塑性变形中的应用进展[J]. 材料导报, 2019, 33(19): 3290-3297.
WANG Yuye, TANG Aitao, PAN Rongjian, PAN Fusheng. Progress in the Application of Molecular Dynamics in Microscopic Plastic Deformation of Magnesium and Its Alloys. Materials Reports, 2019, 33(19): 3290-3297.
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