期刊
JOURNAL OF CHEMICAL PHYSICS
卷 152, 期 7, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.5131527
关键词
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资金
- Center for the Next Generation of Materials by Design, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences
- National Science Foundation [DMR-1945010]
- Department of Energy's Office of Energy Efficiency and Renewable Energy
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions and developing models for interface and grain boundary structures. In this work, we formulate the matching of crystals as an optimization problem where the goal is to find the alignment and the atom-to-atom map that minimize a given cost function such as the Euclidean distance between the atoms. We construct an algorithm that directly solves this problem for large finite portions of the crystals and retrieves the periodicity of the match subsequently. We demonstrate its capacity to describe transformation pathways between known polymorphs and to reproduce experimentally realized structures of semi-coherent interfaces. Additionally, from our findings, we define a rigorous metric for measuring distances between crystal structures that can be used to properly quantify their geometric (Euclidean) closeness. Published under license by AIP Publishing.
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