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C2-NEB: The Nudged Elastic Band Method with Two Climbing Images, Validated on the Martensitic Transformation in NiTi Shape Memory Alloy
Proceedings of the International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015
  • Nikolai A. Zarkevich, Ames Laboratory
  • Duane D. Johnson, Ames Laboratory
Document Type
Conference Proceeding
Publication Version
Published Version
Publication Date
1-1-2015
Conference Title
International Conference on Solid-Solid Phase Transformation in Inorganic Materials
Conference Date
June 28–July 3, 2015
Geolocation
(50.1163196, -122.95735630000001)
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.

Comments

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.

Copyright Owner
Zarkevich and Johnson
Language
en
File Format
application/pdf
Citation Information
Nikolai A. Zarkevich and Duane D. Johnson. "C2-NEB: The Nudged Elastic Band Method with Two Climbing Images, Validated on the Martensitic Transformation in NiTi Shape Memory Alloy" Whistler, BC, CanadaProceedings of the International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015 (2015) p. 789
Available at: http://works.bepress.com/nikolai_zarkevich/23/