Layer-by-layer phase transformation in Ti3O5 revealed by machine-learning molecular dynamics simulations

Mingfeng Liu, Jiantao Wang, Junwei Hu, Peitao Liu (), Haiyang Niu (), Xuexi Yan, Jiangxu Li, Haile Yan, Bo Yang, Yan Sun, Chunlin Chen, Georg Kresse, Liang Zuo and Xing-Qiu Chen
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Mingfeng Liu: Chinese Academy of Sciences
Jiantao Wang: Chinese Academy of Sciences
Junwei Hu: Northwestern Polytechnical University
Peitao Liu: Chinese Academy of Sciences
Haiyang Niu: Northwestern Polytechnical University
Xuexi Yan: Chinese Academy of Sciences
Jiangxu Li: Chinese Academy of Sciences
Haile Yan: Northeastern University
Bo Yang: Northeastern University
Yan Sun: Chinese Academy of Sciences
Chunlin Chen: Chinese Academy of Sciences
Georg Kresse: Faculty of Physics and Center for Computational Materials Science
Liang Zuo: Northeastern University
Xing-Qiu Chen: Chinese Academy of Sciences

Nature Communications, 2024, vol. 15, issue 1, 1-10

Abstract: Abstract Reconstructive phase transitions involving breaking and reconstruction of primary chemical bonds are ubiquitous and important for many technological applications. In contrast to displacive phase transitions, the dynamics of reconstructive phase transitions are usually slow due to the large energy barrier. Nevertheless, the reconstructive phase transformation from β- to λ-Ti3O5 exhibits an ultrafast and reversible behavior. Despite extensive studies, the underlying microscopic mechanism remains unclear. Here, we discover a kinetically favorable in-plane nucleated layer-by-layer transformation mechanism through metadynamics and large-scale molecular dynamics simulations. This is enabled by developing an efficient machine learning potential with near first-principles accuracy through an on-the-fly active learning method and an advanced sampling technique. Our results reveal that the β−λ phase transformation initiates with the formation of two-dimensional nuclei in the ab-plane and then proceeds layer-by-layer through a multistep barrier-lowering kinetic process via intermediate metastable phases. Our work not only provides important insight into the ultrafast and reversible nature of the β−λ transition, but also presents useful strategies and methods for tackling other complex structural phase transitions.

Date: 2024
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DOI: 10.1038/s41467-024-47422-1

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