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Accelerated Modeling of Interfacial Phases in the Ni-Bi System with Machine Learning Interatomic Potential

24 Pages Posted: 27 Jan 2020 Publication Status: Accepted

See all articles by Vadim Korolev

Vadim Korolev

Moscow State University - Department of Chemistry

Artem Mitrofanov

Moscow State University - Department of Chemistry

Yaroslav Kucherinenko

Moscow State University - Department of Geology

Yurii Nevolin

Moscow State University - Department of Chemistry

Vladimir Krotov

Moscow State University - Department of Chemistry

Pavel Protsenko

Moscow State University - Department of Chemistry

Abstract

High-performance modeling of interfacial phases is a challenge because of the low scalability of first-principle methods. Here we present a data-driven approach based on using the machine learning potential to address this problem. The developed model quantitatively reproduces the formation energy of Bi films on selected Ni grain boundaries. This scheme allows us to model arbitrary grain boundaries, preserving chemical accuracy of the reference method. The suitability of the interatomic potential is also confirmed by the construction of a grain boundary phase diagram. This approach opens the door for the accelerated study of the full configurational space of interfacial phases.

Keywords: grain boundaries, grain boundary segregation, phase diagram, density functional theory (DFT), machine learning

Suggested Citation

Korolev, Vadim and Mitrofanov, Artem and Kucherinenko, Yaroslav and Nevolin, Yurii and Krotov, Vladimir and Protsenko, Pavel, Accelerated Modeling of Interfacial Phases in the Ni-Bi System with Machine Learning Interatomic Potential. Available at SSRN: https://ssrn.com/abstract=3522222 or http://dx.doi.org/10.2139/ssrn.3522222

Vadim Korolev (Contact Author)

Moscow State University - Department of Chemistry ( email )

Leninskije Gory
Moscow, 119899
Russia

Artem Mitrofanov

Moscow State University - Department of Chemistry

Leninskije Gory
Moscow, 119899
Russia

Yaroslav Kucherinenko

Moscow State University - Department of Geology

Russia

Yurii Nevolin

Moscow State University - Department of Chemistry

Leninskije Gory
Moscow, 119899
Russia

Vladimir Krotov

Moscow State University - Department of Chemistry

Leninskije Gory
Moscow, 119899
Russia

Pavel Protsenko

Moscow State University - Department of Chemistry

Leninskije Gory
Moscow, 119899
Russia

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