Virtual diffraction analysis of Ni [010] symmetric tilt grain boundaries
Virtual diffraction analysis of Ni [010] symmetric tilt grain boundaries
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DOI：
10.1088/0965-0393/21/5/055020
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发表时间：
2013-07-01
影响因子：
1.8
通讯作者：
Capolungo, L.
中科院分区：
文献类型：
--
作者：
Coleman, S. P.;Spearot, D. E.;Capolungo, L.
电子和 X 射线衍射是用于探索材料原子级结构的成熟实验方法。在这项工作中，采用了一种计算方法，可以直接从原子模拟中生成虚拟电子和 X 射线衍射图案，而无需先验了解晶胞。该方法用于研究Ni中[0 1 0]对称倾斜小角度和大角度晶界的结构。虚拟电子衍射图和X射线衍射2θ线轮廓表明，该方法可以区分具有不同取向差的小角晶界以及具有相同取向差但位错构型不同的低角晶界。对于大角度 Sigma 5 (2 1 0)、Sigma 29 (5 2 0) 和 Sigma 5 (3 1 0) 重合位点晶格 [0 1 0] 对称倾斜晶界，虚拟衍射方法可以识别晶界的错误取向，并在 X 射线 2 theta 线轮廓中显示晶界之间的细微差异。详细分析了模拟尺寸对电子衍射图中的relrod 结构的影响。
Electron and x-ray diffraction are well-established experimental methods used to explore the atomic scale structure of materials. In this work, a computational method is implemented to produce virtual electron and x-ray diffraction patterns directly from atomistic simulations without a priori knowledge of the unit cell. This method is applied to study the structure of [0 1 0] symmetric tilt low-angle and large-angle grain boundaries in Ni. Virtual electron diffraction patterns and x-ray diffraction 2 theta line profiles show that this method can distinguish between low-angle grain boundaries with different misorientations and between low-angle boundaries with the same misorientation but different dislocation configurations. For large-angle Sigma 5 (2 1 0), Sigma 29 (5 2 0) and Sigma 5 (3 1 0) coincident site lattice [0 1 0] symmetric tilt grain boundaries, virtual diffraction methods can identify the misorientation of the grain boundary and show subtle differences between grain boundaries in the x-ray 2 theta line profiles. A thorough analysis of the effects of simulation size on the relrod structure in the electron diffraction patterns is presented.