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- W3100916550 abstract "Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, 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." @default.
- W3100916550 created "2020-11-23" @default.
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- W3100916550 date "2020-02-20" @default.
- W3100916550 modified "2023-10-15" @default.
- W3100916550 title "Matching crystal structures atom-to-atom" @default.
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- W3100916550 doi "https://doi.org/10.1063/1.5131527" @default.
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