期刊
NEW JOURNAL OF PHYSICS
卷 20, 期 -, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/1367-2630/aae8f1
关键词
Bohmian mechanics; electron diffraction; quantum trajectories; quantum simulation
资金
- National Natural Science Foundation of China [11574289]
- Special Program for Applied Research on Supercomputation of the NSFC-Guangdong Joint Fund [U1501501]
The Bohmian trajectory method is employed to study electron diffraction in crystalline materials. It provides a fresh understanding of the process of electron diffraction, including traveling channels of electrons and formation of diffraction patterns. By combining it with the Bloch wave method, the electron trajectories can be calculated more efficiently than the traditional wave-packet propagation algorithm. Meanwhile, we propose a momentum expectation approach which is a good approximation method with even higher computational efficiency. Both methods result in intuitive and accurate electron trajectories for the simulation of the electron backscatter diffraction (EBSD) pattern. Excellent agreement has been obtained between the simulated trajectory distributions and the experimental EBSD pattern from Mo (001) at 20 kV, where the Kikuchi patterns and higher order Laue zone rings are characterized.
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