論文

2022年12月14日

A noise-robust data assimilation method for crystal structure determination using powder diffraction intensity

The Journal of Chemical Physics
  • Seiji Yoshikawa
  • ,
  • Ryuhei Sato
  • ,
  • Ryosuke Akashi
  • ,
  • Synge Todo
  • ,
  • Shinji Tsuneyuki

157
22
開始ページ
224112
終了ページ
224112
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1063/5.0125553
出版者・発行元
{AIP} Publishing

<jats:p> Crystal structure prediction for a given chemical composition has long been a challenge in condensed-matter science. We have recently shown that experimental powder x-ray diffraction (XRD) data are helpful in a crystal structure search using simulated annealing, even when they are insufficient for structure determination by themselves [Tsujimoto et al., Phys. Rev. Mater. 2, 053801 (2018)]. In the method, the XRD data are assimilated into the simulation by adding a penalty function to the physical potential energy, where a crystallinity-type penalty function, defined by the difference between experimental and simulated diffraction angles was used. To improve the success rate and noise robustness, we introduce a correlation-coefficient-type penalty function adaptable to XRD data with significant experimental noise. We apply the new penalty function to SiO<jats:sub>2</jats:sub> coesite and ɛ-Zn(OH)<jats:sub>2</jats:sub> to determine its effectiveness in the data assimilation method. </jats:p>

リンク情報
DOI
https://doi.org/10.1063/5.0125553
PubMed
https://www.ncbi.nlm.nih.gov/pubmed/36546799
Scopus
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85144452013&origin=inward
Scopus Citedby
https://www.scopus.com/inward/citedby.uri?partnerID=HzOxMe3b&scp=85144452013&origin=inward
ID情報
  • DOI : 10.1063/5.0125553
  • ISSN : 0021-9606
  • ISSN : 1089-7690
  • eISSN : 1089-7690
  • ORCIDのPut Code : 133368343
  • PubMed ID : 36546799
  • SCOPUS ID : 85144452013

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