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Realistic atomistic structure of amorphous silicon from machine-learning-driven molecular dynamics
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Deringer, Volker L., Bernstein, Noam, Bartók, Albert P., Cliffe, Matthew J., Kerber, Rachel N., Marbella, Lauren E., Grey, Clare P., Elliott, Stephen R. and Csányi, Gábor (2018) Realistic atomistic structure of amorphous silicon from machine-learning-driven molecular dynamics. The Journal of Physical Chemistry Letters, 9 (11). pp. 2879-2885. doi:10.1021/acs.jpclett.8b00902 ISSN 1948-7185.
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Official URL: http://dx.doi.org/10.1021/acs.jpclett.8b00902
Abstract
Amorphous silicon (a-Si) is a widely studied noncrystalline material, and yet the subtle details of its atomistic structure are still unclear. Here, we show that accurate structural models of a-Si can be obtained using a machine-learning-based interatomic potential. Our best a-Si network is obtained by simulated cooling from the melt at a rate of 1011 K/s (that is, on the 10 ns time scale), contains less than 2% defects, and agrees with experiments regarding excess energies, diffraction data, and 29Si NMR chemical shifts. We show that this level of quality is impossible to achieve with faster quench simulations. We then generate a 4096-atom system that correctly reproduces the magnitude of the first sharp diffraction peak (FSDP) in the structure factor, achieving the closest agreement with experiments to date. Our study demonstrates the broader impact of machine-learning potentials for elucidating structures and properties of technologically important amorphous materials.
Item Type: | Journal Article | |||||||||||||||||||||||||||
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Subjects: | Q Science > QD Chemistry T Technology > TA Engineering (General). Civil engineering (General) |
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Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering Faculty of Science, Engineering and Medicine > Science > Physics |
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Library of Congress Subject Headings (LCSH): | Amorphous substances, Amorphous substances -- Thermal properties, Silicon, Silicon -- Electric properties | |||||||||||||||||||||||||||
Journal or Publication Title: | The Journal of Physical Chemistry Letters | |||||||||||||||||||||||||||
Publisher: | American Chemical Society | |||||||||||||||||||||||||||
ISSN: | 1948-7185 | |||||||||||||||||||||||||||
Official Date: | 7 June 2018 | |||||||||||||||||||||||||||
Dates: |
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Volume: | 9 | |||||||||||||||||||||||||||
Number: | 11 | |||||||||||||||||||||||||||
Page Range: | pp. 2879-2885 | |||||||||||||||||||||||||||
DOI: | 10.1021/acs.jpclett.8b00902 | |||||||||||||||||||||||||||
Status: | Peer Reviewed | |||||||||||||||||||||||||||
Publication Status: | Published | |||||||||||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||||||||||||||||||||
Date of first compliant deposit: | 11 February 2020 | |||||||||||||||||||||||||||
Date of first compliant Open Access: | 21 February 2020 | |||||||||||||||||||||||||||
RIOXX Funder/Project Grant: |
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