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

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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.

作者简介

D. Konov

National University of Science and Technology MISiS

编辑信件的主要联系方式.
Email: dkonov@misis.ru
俄罗斯联邦, Moscow, 119049

K. Sidnov

National University of Science and Technology MISiS

Email: dkonov@misis.ru
俄罗斯联邦, Moscow, 119049

R. Sinyakov

National University of Science and Technology MISiS

Email: dkonov@misis.ru
俄罗斯联邦, Moscow, 119049

M. Belov

National University of Science and Technology MISiS

Email: dkonov@misis.ru
俄罗斯联邦, Moscow, 119049

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