Automatic determination of crystal space groups based on the real space method

IF 4.8 2区材料科学 Q1 MATERIALS SCIENCE, CHARACTERIZATION & TESTING

Materials Characterization Pub Date : 2025-02-01 DOI:10.1016/j.matchar.2024.114663

Rui Li , Chuanlong Yang , Mengtian Liang , Yongjin Chen , Huaqing Yi , Jinpeng Zhang , Yi Yang

引用次数: 0

Abstract

A novel program for space group determination based on the real space method which is simple, exact, and enables more space groups to be distinguished is presented. The program employs model-based estimation, which enables the analysis of a vast field of HAADF images to obtain atomic positions and amplitudes with remarkable precision. It applies the Niggli reduced cell method to determine lattice parameters, calculates the two-dimensional (2D) space group using the information derived from lattice parameters, atomic positions and amplitudes, and then to uniquely identify a three-dimensional (3D) space group by this information. This article presents several instances of 2D plane group identification and a number of examples of space group determination based on both simulated and experimental HAADF images. AutoSGD, a user-friendly program, has been developed to facilitate the space group determination for researchers.

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来源期刊

Materials Characterization 工程技术-材料科学：表征与测试

CiteScore

7.60

自引率

8.50%

发文量

746

审稿时长

36 days

期刊介绍： Materials Characterization features original articles and state-of-the-art reviews on theoretical and practical aspects of the structure and behaviour of materials. The Journal focuses on all characterization techniques, including all forms of microscopy (light, electron, acoustic, etc.,) and analysis (especially microanalysis and surface analytical techniques). Developments in both this wide range of techniques and their application to the quantification of the microstructure of materials are essential facets of the Journal. The Journal provides the Materials Scientist/Engineer with up-to-date information on many types of materials with an underlying theme of explaining the behavior of materials using novel approaches. Materials covered by the journal include: Metals & Alloys Ceramics Nanomaterials Biomedical materials Optical materials Composites Natural Materials.