High-entropy carbide (Ti0.2Zr0.2Hf0.2Nb0.2Ta0.2)C mechanical properties prediction with the use of machine learning potential

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Abstract

The six-component high-entropy carbide (HEC) (Ti0.2Zr0.2Hf0.2Nb0.2Ta0.2)C has been studied. The electronic structure was calculated by using the ab initio package VASP for a supercell with 512 atoms constructed by using special quasi-random structures. The artificial neural networks potential (ANN-potential) was obtained by deep machine learning. The quality of the ANN-potential was estimated by the value of the energies, forces, and virials standard deviations. The generated ANN-potential was used to analyze both a defect-free model of the specified alloy, with 4096 atoms, and for the first time a polycrystalline HEC model, with 4603 atoms, by using the LAMMPS classical molecular dynamics package. The simulation of uniaxial cell tension was carried out, the elasticity coefficients, the all-round compression modulus, the elasticity modulus, and Poisson’s ratio were determined. The obtained values are in good agreement with the experimental and calculated data, which indicates a good predictive ability of the generated ANN-potential.

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About the authors

N. S. Pikalova

Institute of Metallurgy, Ural Branch of the Russian Academy of Sciences

Email: rempel.imet@mail.ru
Russian Federation, 620016 Ekaterinburg

I. A. Balyakin

Institute of Metallurgy, Ural Branch of the Russian Academy of Sciences; NANOTECH Centre, Ural Federal University

Email: rempel.imet@mail.ru
Russian Federation, 620016 Ekaterinburg; 620002 Ekaterinburg

A. A. Yuryev

Institute of Metallurgy, Ural Branch of the Russian Academy of Sciences

Email: rempel.imet@mail.ru
Russian Federation, 620016 Ekaterinburg

A. A. Rempel

Institute of Metallurgy, Ural Branch of the Russian Academy of Sciences

Author for correspondence.
Email: rempel.imet@mail.ru

Academician of the RAS

Russian Federation, 620016 Ekaterinburg

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Supplementary files

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1. JATS XML
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2. Fig. 1. The value of the total energy of the system per atom for different SCS configurations (black dots) and random configurations (blue dots) and their average values.

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3. Fig. 2. Correlations between DeePMD and ab initio forces.

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4. Fig. 3. Lattice periods (Ti0.2Zr0.2Hf0.2Nb0.2Ta0.2)C for different pressures of the system in comparison with the data of other authors: [21-23] (experiment), [20, 24] (calculation).

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5. Fig. 4. Graph of the dependence of the pressure of a polycrystalline system on the relative elongation (blue line) in comparison with a monocrystalline one (black line).

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