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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
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
2010
Source Publication中国科学:物理学、力学、天文学
ISSN1674-7275
Volume000Issue:006Pages:734-743
Abstract采用原子尺度计算模拟方法并结合嵌入原子型原子间相互作用势,对含∑9〈110〉{221)对称倾斜晶界的铜双晶体在纯剪切载荷作用下的形变行为进行了研究.能量最小化弛豫分析表明,该晶界存在两个能量局部极小的优化结构,其能量低者为稳态结构,另一能量稍高者为亚稳态结构.对双晶体在室温下的剪切过程进行分子动力学模拟发现,在不同取向的剪切载荷作用下,该晶界的结构转变模式有如下三种方式:(1)纯粹的晶界滑移;(2)晶界局部原子重排同时伴随晶界位错发射;(3)晶界滑移与晶界迁移相结合的耦合运动.结构演化分析显示,纯粹的晶界滑移不改变晶界结构,晶界位错发射会引发孪晶的产生与面心立方结构向密排六方结构转化,而晶界耦合运动则随剪切方向的不同有两种不同的方式:其一为由晶界原子集体运动而引起的结构转变过程,其二为由晶界局部原子重排过程引起的结构转变,这些局部原子重排过程互不关联;其中,前者会使晶界结构在稳态与亚稳态之间转化,而后者会引起晶界小面化.分析表明,这些结构转变规律可采用晶界重位点阵理论给出较好的解释.
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
Language中文
CSCD IDCSCD:4068164
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Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/146575
Collection中国科学院金属研究所
Affiliation中国科学院金属研究所
Recommended Citation
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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