Alternative TitleStructure transformation behavior of ∑9(110 ){ 221 } symmetric tilt grain boundary in Cu under pure shear studied by atomistic simulation method
万亮; 王绍青
Source Publication中国科学:物理学、力学、天文学
Other AbstractThe deformation behavior of Cu bicrystals with the ∑9(110){221 } symmetric tilt grain boundary (STGB) under pure shear has been studied by atomistic simulation method with an embedded atom method (EAM) interatomic potential. By using an energy minimization method, it shows that there are two optimized structures of this grain boundary (GB). The structure with lower energy is the stable one while the other is a metastable structure. The pure shear process of the bicrystals at room temperature has been studied by molecular dynamics (MD) simulation method. The simulated results indicate that there are three structure transformation modes of this GB depending on the shear direction: (1) pure GB sliding; (2) GB atomic shuffling accompanied by lattice dislocation emission from GB; (3) GB migration coupled GB sliding, namely, GB coupling motion. An analysis of the evolution of the GB structure shows that, there are two mechanisms for GB coupling motion depending on the shear direction. One is the collective motion of GB atoms and the other is structure transformation realized by uncorrelated local atomic shuffling processes. The former mechanism can induce transition of the GB between the stable structure and the metastable one, while the latter introduces faceting of the GB. These structure transformation behavior can be well interpreted by employing the coincidence site lattice (CSL) theory.
Keyword晶界 分子动力学 晶界滑移 晶界耦合运动 晶界重位点阵
Indexed ByCSCD
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Document Type期刊论文
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GB/T 7714
万亮,王绍青. 铜∑9〈110〉{221}对称倾斜晶界在纯剪切应力作用下结构转变行为的原子尺度模拟研究[J]. 中国科学:物理学、力学、天文学,2010,000(006):734-743.
APA 万亮,&王绍青.(2010).铜∑9〈110〉{221}对称倾斜晶界在纯剪切应力作用下结构转变行为的原子尺度模拟研究.中国科学:物理学、力学、天文学,000(006),734-743.
MLA 万亮,et al."铜∑9〈110〉{221}对称倾斜晶界在纯剪切应力作用下结构转变行为的原子尺度模拟研究".中国科学:物理学、力学、天文学 000.006(2010):734-743.
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