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Surface phase diagrams are useful in material design for understanding catalytic reactions and deposition processes and are usually obtained by numerical calculations. However, a large number of calculations are required, and a strategy to reduce the computation time is necessary. In this study, we proposed a black-box optimization strategy to investigate the surface phase diagram with the smallest possible number of calculations. Our method was tested to examine the phase diagram in which two types of adsorbates, i.e., oxygen and carbon monoxide, were adsorbed onto a palladium surface. In comparison with a random calculation without using machine learning, we confirmed that the proposed method obtained a surface phase diagram with a small number of calculations. In conclusion, our strategy is a general-purpose method that can contribute to the rapid study of various types of surface phase diagrams.

権利情報:

• Creative Commons BY Attribution 4.0 International
  

キーワード: surface phase diagram , machine learning

刊行年月日: 2024-12-01

出版者: AIP Publishing

掲載誌:

• AIP Advances (ISSN: 21583226) vol. 14 issue. 12

研究助成金:

原稿種別: 出版者版 (Version of record)

MDR DOI:

公開URL: https://doi.org/10.1063/5.0229856

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更新時刻: 2024-12-10 16:55:25 +0900

MDRでの公開時刻: 2024-12-10 16:55:25 +0900