Modeling the Phase-Change Memory Material, Ge2Sb2Te5, with a Machine-Learned Interatomic Potential
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Authors
Mocanu, FC
Lee, Tae Hoon
Bernstein, Noam
Elliott, Stephen
Publication Date
2018-09-27Journal Title
The Journal of Physical Chemistry Part B
ISSN
1520-6106
Publisher
American Chemical Society (ACS)
Volume
122
Issue
38
Pages
8998-9006
Type
Article
Metadata
Show full item recordCitation
Mocanu, F., Konstantinou, K., Lee, T. H., Bernstein, N., Deringer, V., Csanyi, G., & Elliott, S. (2018). Modeling the Phase-Change Memory Material, Ge2Sb2Te5, with a Machine-Learned Interatomic Potential. The Journal of Physical Chemistry Part B, 122 (38), 8998-9006. https://doi.org/10.1021/acs.jpcb.8b06476
Abstract
The phase-change material, Ge2Sb2Te5, is the canonical material ingredient for next-generation storage-class memory devices used in novel computing architectures, but fundamental questions remain regarding its atomic structure and physico-chemical properties. Here, we introduce a machine-learning (ML)-based interatomic potential that enables large-scale atomistic simulations of liquid, amorphous, and crystalline Ge2Sb2Te5 with an unprecedented combination of speed and density-functional theory (DFT) level of accuracy. Two applications exemplify the usefulness of such an ML-driven approach: we generate a 7,200-atom structural model, hitherto inaccessible with DFT simulations, that affords new insight into the medium-range structural order; and we create an ensemble of uncorrelated, smaller structures, for studies of their chemical bonding with statistical significance. Our work opens the way for new atomistic insights into the fascinating and chemically complex class of phase-change materials that are used in real non-volatile memory devices.
Relationships
Is supplemented by: https://doi.org/10.17863/CAM.26412
Sponsorship
EPSRC (1502879)
Engineering and Physical Sciences Research Council (EP/K014560/1)
Engineering and Physical Sciences Research Council (EP/P022596/1)
Isaac Newton Trust (1624(n))
Isaac Newton Trust (17.08(c))
Leverhulme Trust (ECF-2017-278)
Engineering and Physical Sciences Research Council (EP/L015552/1)
Identifiers
External DOI: https://doi.org/10.1021/acs.jpcb.8b06476
This record's URL: https://www.repository.cam.ac.uk/handle/1810/283117
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