期刊
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
卷 21, 期 5, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0965-0393/21/5/055020
关键词
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资金
- National Science Foundation [0954505, 0963249, 0959124, 0918970]
- Div Of Civil, Mechanical, & Manufact Inn
- Directorate For Engineering [0954505] Funding Source: National Science Foundation
- Office Of The Director
- EPSCoR [0918970] Funding Source: National Science Foundation
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.
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