方向错误
晶界
电子背散射衍射
材料科学
衍射
电子衍射
倾斜(摄像机)
结晶学
选区衍射
凝聚态物理
几何学
光学
物理
微观结构
数学
化学
复合材料
作者
Shawn P. Coleman,Douglas E. Spearot,Laurent Capolungo
标识
DOI:10.1088/0965-0393/21/5/055020
摘要
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 2θ 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 Σ5 (2 1 0), Σ29 (5 2 0) and Σ5 (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 2θ line profiles. A thorough analysis of the effects of simulation size on the relrod structure in the electron diffraction patterns is presented.
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