C2-NEB: The Nudged Elastic Band Method with Two Climbing Images, Validated on the Martensitic Transformation in NiTi Shape Memory Alloy

Thumbnail Image
Date
2015-01-01
Major Professor
Advisor
Committee Member
Journal Title
Journal ISSN
Volume Title
Publisher
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.

Series Number
Journal Issue
Is Version Of
Versions
Series
Academic or Administrative Unit
Type
article
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.

Rights Statement
Copyright
Thu Jan 01 00:00:00 UTC 2015
Funding
DOI
Supplemental Resources
Source