Progress of collective variables for solid-state phase transformation simulation

Guikai Zheng; Min Zhu; Chao Liu; Zijian Xu; Yun Zhao; Ruirui Pan

doi:10.1117/12.3034334

5 July 2024 Progress of collective variables for solid-state phase transformation simulation

Guikai Zheng, Min Zhu, Chao Liu, Zijian Xu, Yun Zhao, Ruirui Pan

Proceedings Volume 13183, International Conference on Optoelectronic Information and Functional Materials (OIFM 2024); 1318316 (2024) https://doi.org/10.1117/12.3034334
Event: The 3rd International Conference on Optoelectronic Information and Functional Materials (OIFM 2024), 2024, Wuhan, China

Abstract

Solid-state phase transition is a significant physicochemical phenomenon with applications in materials science, biology, solid-state physics, geo-physics, chemistry, etc. Computer simulations, primarily using molecular dynamics (MD), are able to simulate the microscopic rearrangement processes of the structural units, atoms or molecules, revealing the mechanisms of structural transformation. However, solid-state phase transitions are rare events that are often not observed in typical MD simulations. This time-scale problem is resolved by enhanced sampling simulations, which augment the system's Hamiltonian with history-dependent bias potentials. Finding a suitable set of collective variables is crucial to the effectiveness, dependability, and quality of enhanced sampling. This process frequently involves intuition and multiple iterative optimization processes. T In this paper, we review the collective variables recently applied in solid-state phase transitions, talk about the difficulties that are now being faced, and propose development trends.

(2024) Published by SPIE. Downloading of the abstract is permitted for personal use only.

Citation Download Citation

Guikai Zheng, Min Zhu, Chao Liu, Zijian Xu, Yun Zhao, and Ruirui Pan "Progress of collective variables for solid-state phase transformation simulation", Proc. SPIE 13183, International Conference on Optoelectronic Information and Functional Materials (OIFM 2024), 1318316 (5 July 2024); https://doi.org/10.1117/12.3034334

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