C2-NEB: The Nudged Elastic Band Method with Two Climbing Images, Validated on the Martensitic Transformation in NiTi Shape Memory Alloy
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Ames National Laboratory is a government-owned, contractor-operated national laboratory of the U.S. Department of Energy (DOE), operated by and located on the campus of Iowa State University in Ames, Iowa.
For more than 70 years, the Ames National Laboratory has successfully partnered with Iowa State University, and is unique among the 17 DOE laboratories in that it is physically located on the campus of a major research university. Many of the scientists and administrators at the Laboratory also hold faculty positions at the University and the Laboratory has access to both undergraduate and graduate student talent.
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Abstract
The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with serpentine minimal energy path (MEP). If a single climbing image (C1-NEB) successfully finds the TS, C2-NEB finds it with higher stability and accuracy. However, C2-NEB is suitable for more complex cases, where C1-NEB misses the TS because the MEP and NEB directions near the saddle point are different. Generally, C2-NEB not only finds the TS but guarantees that the climbing images approach it from the opposite sides along the MEP, and it estimates accuracy from the three images: the highest-energy one and its climbing neighbors. C2-NEB is suitable for fixed-cell NEB and the generalized solid-state NEB (SS-NEB). We validate the C2-NEB method on the solid-solid phase transformations in NiTi, and find agreement with experiment.
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This proceedings was published in Proceedings of the International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, Edited by M. Militzer, G. Botton, L.-Q. Chen, J. Howe, C. Sinclair, and H. Zurob, p.789 (2015). Posted with permission.