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• W2803409658 abstract "Abstract We study peculiarities of phase transitions in zirconium and properties of the high-temperature β -Zr phase. To get a more detailed understanding of the structure and thermodynamic characteristics of zirconium, we perform atomistic simulations with two different interatomic potentials. Both potentials demonstrate an unstable behavior of β -Zr phase at low temperatures but explain this phenomenon by substantially different reasons. For one of the potentials, the mechanical instability takes place, and for the other potential the instability of β -Zr is purely dynamic. Review of the available experimental data shows that it is more correct to describe β -Zr through the low-temperature dynamic instability. The structure peculiarity discussed for β -Zr leads to a local non-cubic symmetry of this phase and low formation energy of the self-interstitial atoms. The latter leads to fast atomic self-diffusion that is consistent with existing data. We also perform deformation tests for the atomistic models of β -Zr-Nb alloys taking into account the studied details of α - β transition." @default.
• W2803409658 created "2018-06-01" @default.
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• W2803409658 date "2018-09-01" @default.
• W2803409658 modified "2023-10-14" @default.
• W2803409658 title "Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations" @default.
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• W2803409658 doi "https://doi.org/10.1016/j.commatsci.2018.05.025" @default.
• W2803409658 hasPublicationYear "2018" @default.
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