Campus Units

Materials Science and Engineering, Ames Laboratory

Document Type

Conference Proceeding

Publication Version

Published Version

Publication Date

2015

Journal or Book Title

Proceedings of the International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015

First Page

789

Conference Title

International Conference on Solid-Solid Phase Transformation in Inorganic Materials

Conference Date

June 28–July 3, 2015

City

Whistler, BC, Canada

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

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