Atom's Dynamics and Crystal Structure: An Ordinal Pattern Method.

ABSTRACT: The ubiquitous nature of thermal fluctuations poses a limitation on the identification of crystal structures. However, the trajectory of an atom carries a fingerprint of its surroundings. This rationalizes the search for a method that can determine the local atomic configuration via the analysis of the movement of an individual atom. Here, we report, while using molecular modeling, how a statistical analysis of a single-atom speed trajectory, represented by ordinal patterns, distinguishes between actual crystal structures. Using the Shannon entropy of ordinal patterns enabled discernment of the studied high-pressure silicon phases. Identification of the atoms occupying the 2(c) and 6(f) Wyckoff positions of the r8 crystal revealed an increase in the developed method's accuracy with traject

SUBMITTER: Abram R 

PROVIDER: S-EPMC11789147 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature