Materials Science and Engineering, Ames Laboratory
Journal or Book Title
Proceedings of the International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015
International Conference on Solid-Solid Phase Transformation in Inorganic Materials
June 28–July 3, 2015
Whistler, BC, Canada
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.
Zarkevich and Johnson
Zarkevich, Nikolai A. and Johnson, Duane D., "C2-NEB: The Nudged Elastic Band Method with Two Climbing Images, Validated on the Martensitic Transformation in NiTi Shape Memory Alloy" (2015). Ames Laboratory Conference Papers, Posters, and Presentations. 94.