分子动力学在镁及镁合金微观塑性变形中的应用进展

doi:10.11896/cldb.18070252

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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.

Key words： magnesium alloys molecular dynamics plastic deformation interatomic potentials

Published: 15 August 2019

CLC number:	TG146
	TG111

About author:: Yuye Wang received her B.E. degree in metal mate-rials engineering from Hohai University. She is currently pursuing master at Chongqing University under the supervision of Professor Aitao Tang, and her research has focused on molecular dynamics simulation on magne-sium alloys.Aitao Tang is doctoral tutor and the key researcher at National Engineering Research Center for Magnesium Alloys.Fusheng Pan is a professor of materials science at Chongqing University, a doctoral supervisor and an academician of the Chinese Academy of Engineering.

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	WANG Yuye
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Cite this article:

WANG Yuye,TANG Aitao,PAN Rongjian, et al. Progress in the Application of Molecular Dynamics in Microscopic Plastic Deformation of Magnesium and Its Alloys[J]. Materials Reports, 2019, 33(19): 3290-3297.

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http://www.mater-rep.com/EN/10.11896/cldb.18070252 OR http://www.mater-rep.com/EN/Y2019/V33/I19/3290

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