Bayesian estimation to identify crystalline phase structures for X-ray diffraction pattern analysis
Crystalline phase structure is essential for understanding the performance and properties of a material. Therefore, this study identified and quantified the crystalline phase structure of a sample based on the diffraction pattern observed when the crystalline sample was irradiated with electromagnet...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Taylor & Francis Group
2024-12-01
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| Series: | Science and Technology of Advanced Materials: Methods |
| Subjects: | |
| Online Access: | https://www.tandfonline.com/doi/10.1080/27660400.2023.2300698 |
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| Summary: | Crystalline phase structure is essential for understanding the performance and properties of a material. Therefore, this study identified and quantified the crystalline phase structure of a sample based on the diffraction pattern observed when the crystalline sample was irradiated with electromagnetic waves such as X-rays. Conventional analysis necessitates experienced and knowledgeable researchers to shorten the list from many candidate crystalline phase structures. However, the Conventional diffraction pattern analysis is highly analyst-dependent and not objective. Additionally, there is no established method for discussing the confidence intervals of the analysis results. Thus, this study aimed to establish a method for automatically inferring crystalline phase structures from diffraction patterns using Bayesian inference. Our method successfully identified true crystalline phase structures with a high probability from 50 candidate crystalline phase structures. Further, the mixing ratios of selected crystalline phase structures were estimated with a high degree of accuracy. This study provided reasonable results for well-crystallized samples that clearly identified the crystalline phase structures. |
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| ISSN: | 2766-0400 |