Reinforcing materials modelling by encoding the structures of defects in crystalline solids into distortion scores

Alexandra M. Goryaeva (), Clovis Lapointe, Chendi Dai, Julien Dérès, Jean-Bernard Maillet and Mihai-Cosmin Marinica ()
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Alexandra M. Goryaeva: Service de Recherches de Métallurgie Physique
Clovis Lapointe: Service de Recherches de Métallurgie Physique
Chendi Dai: Service de Recherches de Métallurgie Physique
Julien Dérès: Service de Recherches de Métallurgie Physique
Jean-Bernard Maillet: DIF
Mihai-Cosmin Marinica: Service de Recherches de Métallurgie Physique

Nature Communications, 2020, vol. 11, issue 1, 1-14

Abstract: Abstract This work revises the concept of defects in crystalline solids and proposes a universal strategy for their characterization at the atomic scale using outlier detection based on statistical distances. The proposed strategy provides a generic measure that describes the distortion score of local atomic environments. This score facilitates automatic defect localization and enables a stratified description of defects, which allows to distinguish the zones with different levels of distortion within the structure. This work proposes applications for advanced materials modelling ranging from the surrogate concept for the energy per atom to the relevant information selection for evaluation of energy barriers from the mean force. Moreover, this concept can serve for design of robust interatomic machine learning potentials and high-throughput analysis of their databases. The proposed definition of defects opens up many perspectives for materials design and characterization, promoting thereby the development of novel techniques in materials science.

Date: 2020
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Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:11:y:2020:i:1:d:10.1038_s41467-020-18282-2

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DOI: 10.1038/s41467-020-18282-2

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