Discovering the building blocks of atomic systems using machine learning: Application to grain boundaries
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Authors
Rosenbrock, CW
Homer, ER
Csányi, G
Hart, GLW
Publication Date
2017-08-03Journal Title
npj Computational Materials
ISSN
2057-3960
Publisher
Springer Science and Business Media LLC
Volume
3
Issue
1
Type
Article
This Version
VoR
Metadata
Show full item recordCitation
Rosenbrock, C., Homer, E., Csányi, G., & Hart, G. (2017). Discovering the building blocks of atomic systems using machine learning: Application to grain boundaries. npj Computational Materials, 3 (1) https://doi.org/10.1038/s41524-017-0027-x
Abstract
Machine learning has proven to be a valuable tool to approximate functions in high-dimensional spaces. Unfortunately, analysis of these models to extract the relevant physics is never as easy as applying machine learning to a large data set in the first place. Here we present a description of atomic systems that generates machine learning representations with a direct path to physical interpretation. As an example, we demonstrate its usefulness as a universal descriptor of grain boundary systems. Grain boundaries in crystalline materials are a quintessential example of a complex, high-dimensional system with broad impact on many physical properties including strength, ductility, corrosion resistance, crack resistance, and conductivity. In addition to modeling such properties, the method also provides insight into the physical "building blocks" that influence them. This opens the way to discover the underlying physics behind behaviors by understanding which building blocks map to particular properties. Once the structures are understood, they can then be optimized for desirable behaviors.
Sponsorship
Engineering and Physical Sciences Research Council (EP/L014742/1)
Identifiers
External DOI: https://doi.org/10.1038/s41524-017-0027-x
This record's URL: https://www.repository.cam.ac.uk/handle/1810/286989
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