Data-assimilated crystal growth simulation for multiple crystalline phases

Yuuki Kubo; Ryuhei Sato; Yuansheng Zhao; Takahiro Ishikawa; Shinji Tsuneyuki

doi:10.1063/5.0223390

Data-assimilated crystal growth simulation for multiple crystalline phases

J Chem Phys. 2024 Dec 7;161(21):214113. doi: 10.1063/5.0223390.

Authors

Yuuki Kubo¹, Ryuhei Sato², Yuansheng Zhao³, Takahiro Ishikawa¹, Shinji Tsuneyuki^{1

4}

Affiliations

¹ Department of Physics, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan.
² Department of Materials Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan.
³ Institute of Materials and Systems for Sustainability, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8601, Japan.
⁴ Institute for Physics of Intelligence, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan.

PMID: 39635993
DOI: 10.1063/5.0223390

Abstract

To determine crystal structures from a powder x-ray diffraction (PXRD) pattern containing multiple unknown phases, a data-assimilated crystal growth (DACG) simulation method has been developed. The PXRD penalty function selectively stabilizes the structures in the experimental data, promoting their grain growth during simulated annealing. Since the PXRD pattern is calculated as the Fourier transform of the pair distribution function, the DACG simulation can be performed without prior determination of the lattice parameters. We applied it to carbon (graphite and diamond) and SiO2 (low-quartz, low-cristobalite, and coesite) systems, demonstrating that the DACG simulation successfully reproduced multiple crystal structures.