ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations

D. Smirnova, S. Starikov, I. S. Gordeev .

Computational Materials Science, 152, 51–59, (2018)

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.

Keyword(s): Zirconium; Niobium; Zirconium alloys; Molecular dynamics; Diffusion; Interatomic potentials; Phase transitions; Heat capacity
Cite as: https://doi.org/10.1016/j.commatsci.2018.05.025
DOI: 10.1016/j.commatsci.2018.05.025
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