Data-Assimilated Crystal Growth Simulation for Multiple Crystalline Phases
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arXiv
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| Main Authors: | , , , , |
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| Format: | Preprint |
| Published: |
2024
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| _version_ | 1866929345658880000 |
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| author | Kubo, Yuuki Sato, Ryuhei Zhao, Yuansheng Ishikawa, Takahiro Tsuneyuki, Shinji |
| author_facet | Kubo, Yuuki Sato, Ryuhei Zhao, Yuansheng Ishikawa, Takahiro Tsuneyuki, Shinji |
| contents | To determine crystal structures from an X-ray diffraction (XRD) pattern containing multiple unknown phases, a data-assimilated crystal growth (DACG) simulation method has been developed. The XRD penalty function selectively stabilizes the structures in the experimental data, promoting their grain growth during simulated annealing. Since the XRD 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 C (graphite and diamond) and SiO$_2$ (low-quartz and low-cristobalite) systems, demonstrating that the DACG simulation successfully reproduced multiple crystal structures. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_09956 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Data-Assimilated Crystal Growth Simulation for Multiple Crystalline Phases Kubo, Yuuki Sato, Ryuhei Zhao, Yuansheng Ishikawa, Takahiro Tsuneyuki, Shinji Materials Science To determine crystal structures from an X-ray diffraction (XRD) pattern containing multiple unknown phases, a data-assimilated crystal growth (DACG) simulation method has been developed. The XRD penalty function selectively stabilizes the structures in the experimental data, promoting their grain growth during simulated annealing. Since the XRD 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 C (graphite and diamond) and SiO$_2$ (low-quartz and low-cristobalite) systems, demonstrating that the DACG simulation successfully reproduced multiple crystal structures. |
| title | Data-Assimilated Crystal Growth Simulation for Multiple Crystalline Phases |
| topic | Materials Science |
| url | https://arxiv.org/abs/2405.09956 |