Shear response of the 29 ＜110＞ {221} symmetric tilt grain boundary in fcc metals studied by atomistic simulation methods

Liang Wan; Shaoqing Wang

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Shear response of the 29 ＜110＞ {221} symmetric tilt grain boundary in fcc metals studied by atomistic simulation methods

机译：原子模拟方法研究fcc金属中29 ＜110＞ {221}对称倾斜晶界的剪切响应

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The shear response of the ∑9＜110＞{221} symmetric tilt grain boundary (GB) in three fcc metals Cu, Al, and Ni has been studied by atomistic simulation methods with the embedded atom method for interatomic potentials and with a bicrystal model. By applying an energy minimization procedure, it was found that there are two optimized structures of this particular GB at zero temperature for all the three metals studied. Shear of bicrystals at room temperature has been studied by the molecular-dynamics simulation method. Various kinds of structure evolution behavior have been found for this GB depending on the shear direction: (1) pure GB sliding; (2) GB atomic shuffling accompanied by lattice dislocation emission from the GB; and (3) GB migration coupled with GB sliding, namely, GB coupling motion. The GB coupling motions can differ in the direction and distance of the GB migration depending on the shear direction. An analysis with the aid of the coincidence site lattice theory indicates that the structure evolution behavior can be attributed to several elementary structure transformations inherent to this particular GB. A pair parameter (λ,κ) is proposed to describe the GB coupling motions.

机译：通过原子模拟方法，嵌入原子方法对原子间电势和双晶模型，研究了三种fcc金属Cu，Al和Ni中∑9 ＜110＞ {221}对称倾斜晶界（GB）的剪切响应。。通过应用能量最小化程序，发现对于所有研究的三种金属，在零温度下都有特定于GB的两种优化结构。通过分子动力学模拟方法研究了室温下双晶的剪切。根据剪切方向，已发现该GB的各种结构演化行为：（1）纯GB滑动；（2）GB原子改组伴随GB的晶格位错发射；（3）GB迁移与GB滑动耦合，即GB耦合运动。 GB耦合运动在GB迁移的方向和距离上可能有所不同，具体取决于剪切方向。借助重合位点晶格理论进行的分析表明，结构演化行为可归因于该特定GB固有的若干基本结构转换。提出了一个对参数（λ，κ）来描述GB耦合运动。

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来源
《Physical review》 |2010年第21期|p.214112.1-214112.14|共14页
作者
Liang Wan; Shaoqing Wang;
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作者单位

Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016,People's Republic of China;

Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016,People's Republic of China;

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正文语种 eng
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grain and twin boundaries; mechanical properties; surface strains; molecular dynamics, brownian dynamics;

机译：晶界和孪晶界;力学性能;表面应变;分子动力学;布朗动力学;

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5. Molecular dynamics studies of the response of symmetric tilt grain boundaries to deformation in rocksalt structured, ionically bonded ceramics. [D] . Palko, James Wayne. 2005

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Shear response of the 29 ＜110＞ {221} symmetric tilt grain boundary in fcc metals studied by atomistic simulation methods

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