Effect of deformation on the diffusion properties of β-Zr at high temperatures

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Abstract

The method of classical molecular dynamics with application of moment tensor potential of interatomic interaction were used to study diffusion properties of pure bcc β-Zr in the temperature range 1800–2100 K. The used potential was pre-trained on the data of ab initio calculations and verified by comparing the calculation results with the available experimental and theoretical data. The constructed potential reproduces the temperature phase transition from hcp α-Zr to bcc β-Zr, the experimental values of the thermal expansion coefficient and the diffusion coefficient, as well as the ab initio calculated equations of state of both phases at low temperatures. The dependence of the self-diffusion coefficient in zirconium is obtained in dependence on the strain in the range from –3 to 3%. It is shown that melting of the distorted structure can occur at a temperature below the melting temperature of the undeformed crystal.

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About the authors

D. A. Konov

National University of Science and Technology MISiS

Author for correspondence.
Email: dkonov@misis.ru
Russian Federation, Moscow, 119049

K. P. Sidnov

National University of Science and Technology MISiS

Email: dkonov@misis.ru
Russian Federation, Moscow, 119049

R. I. Sinyakov

National University of Science and Technology MISiS

Email: dkonov@misis.ru
Russian Federation, Moscow, 119049

M. P. Belov

National University of Science and Technology MISiS

Email: dkonov@misis.ru
Russian Federation, Moscow, 119049

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Supplementary files

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2. Fig. 1. Scheme of the potential training process.

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3. Fig. 2. Birch–Murnaghan (BM) equations of state obtained using the MTP potential in the framework of classical molecular dynamics (MLIP) and first-principles calculations (VASP): a) for β-Zr; b) for α-Zr, as well as the parameters of the Birch–Murnaghan equation E0, V0 and B0.

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4. Fig. 3. Graph of the dependence of the volume of the Zr crystal structure on temperature, obtained during the simulation of heating and cooling processes within the framework of molecular dynamics calculations.

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5. Fig. 4. Dependence of the diffusion coefficient on distortion at temperatures from 1800 to 2100 K with a step of 100 K. The width of the half-intervals of calculation errors at each point corresponds to the three-sigma rule.

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6. Fig. 5. Radial distribution functions obtained from molecular dynamics for Zr before and after the onset of melting at a temperature of 2100 K and a deformation of +1%; the black solid line corresponds to the melt; the red dotted line to the ordered state.

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7. Fig. 6. Dependence of the root-mean-square displacement (MSD) of β-Zr atoms during molecular dynamics at a temperature of 2100 K under deformations of +1% and +2%.

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