Accessing complex reconstructed material structures with hybrid global optimization accelerated

Xiangcheng Shi, Dongfang Cheng, Ran Zhao, Gong Zhang, Shican Wu, Shiyu Zhen, Zhi-Jian Zhao, Jinlong Gong

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Article in Chemical science, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

8 authors.

Xiangcheng ShiSchool of Chemical Engineering and Technology, Key Laboratory for Green Chemical Technology of Ministry of Education, Tianjin University Tianjin 300072 China zjzhao@tju.edu.cn jlgong@tju.edu.cn.

Dongfang ChengSchool of Chemical Engineering and Technology, Key Laboratory for Green Chemical Technology of Ministry of Education, Tianjin University Tianjin 300072 China zjzhao@tju.edu.cn jlgong@tju.edu.cn.

Ran ZhaoSchool of Chemical Engineering and Technology, Key Laboratory for Green Chemical Technology of Ministry of Education, Tianjin University Tianjin 300072 China zjzhao@tju.edu.cn jlgong@tju.edu.cn.

Gong ZhangSchool of Chemical Engineering and Technology, Key Laboratory for Green Chemical Technology of Ministry of Education, Tianjin University Tianjin 300072 China zjzhao@tju.edu.cn jlgong@tju.edu.cn.ORCID https://orcid.org/0000-0002-9100-4810

Shican WuSchool of Chemical Engineering and Technology, Key Laboratory for Green Chemical Technology of Ministry of Education, Tianjin University Tianjin 300072 China zjzhao@tju.edu.cn jlgong@tju.edu.cn.

Shiyu ZhenSchool of Chemical Engineering and Technology, Key Laboratory for Green Chemical Technology of Ministry of Education, Tianjin University Tianjin 300072 China zjzhao@tju.edu.cn jlgong@tju.edu.cn.

Zhi-Jian ZhaoSchool of Chemical Engineering and Technology, Key Laboratory for Green Chemical Technology of Ministry of Education, Tianjin University Tianjin 300072 China zjzhao@tju.edu.cn jlgong@tju.edu.cn.ORCID https://orcid.org/0000-0002-8856-5078

Jinlong GongSchool of Chemical Engineering and Technology, Key Laboratory for Green Chemical Technology of Ministry of Education, Tianjin University Tianjin 300072 China zjzhao@tju.edu.cn jlgong@tju.edu.cn.ORCID https://orcid.org/0000-0001-7263-318X

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The complex reconstructed structure of materials can be revealed by global optimization. This paper describes a hybrid evolutionary algorithm (HEA) that combines differential evolution and genetic algorithms with a multi-tribe framework. An on-the-fly machine learning calculator is adopted to expedite the identification of low-lying structures. With a superior performance to other well-established methods, we further demonstrate its efficacy by optimizing the complex oxidized surface of Pt/Pd/Cu with different facets under (4 × 4) periodicity. The obtained structures are consistent with experimental results and are energetically lower than the previously presented model.

Identifiers

PMID37621421

DOI10.1039/d3sc02974c

PMCPMC10445438

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.