[8a-N102-1~11] 18.3 Measurement Informatics

11:15 AM - 11:30 AM JST(2:15 AM - 2:30 AM UTC)

[8a-N102-9] Prototype-based Phase Identification from Powder X-ray Diffraction Measurement Data

〇Yusei Ito^1,2, Yuki Nishihori^1,2, Kanta Ono^1,2 (1.Osaka Univ., 2.OTRI)

Keywords:

Powder X-ray diffraction,Phase identification,Crystal structure

Powder X-ray diffraction (XRD) is an essential characterization technique in materials exploration. However, identifying the crystal structure of an unknown sample from its XRD pattern remains challenging. In this study, we focus on the fact that many experimentally observed crystal structures can be represented as examples of crystal structure prototypes, such as rock-salt and perovskite structures. Based on this idea, we developed a method for identifying candidate structures from XRD patterns and compositional information. In this presentation, we will present the proposed method and report its evaluation results.