التفاصيل البيبلوغرافية
| العنوان: |
Data-assimilated crystal growth simulation for multiple crystalline phases. |
| المؤلفون: |
Kubo, Yuuki, Sato, Ryuhei, Zhao, Yuansheng, Ishikawa, Takahiro, Tsuneyuki, Shinji |
| المصدر: |
Journal of Chemical Physics; 12/7/2024, Vol. 161 Issue 21, p1-9, 9p |
| مصطلحات موضوعية: |
DISTRIBUTION (Probability theory), X-ray powder diffraction, CRYSTAL growth, SIMULATED annealing, CRYSTAL structure |
| مستخلص: |
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. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |