Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations
[Display omitted] •We applied molecular dynamics for the study of phase transitions in Zr.•We paid special attention to the unstable behavior of beta-Zr at low temperatures.•We assume a local non-cubic symmetry in beta-Zr explaining fast self-diffusion.•We report results of the deformation tests mad...
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Published in | Computational materials science Vol. 152; pp. 51 - 59 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
Elsevier B.V
01.09.2018
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Subjects | |
Online Access | Get full text |
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Summary: | [Display omitted]
•We applied molecular dynamics for the study of phase transitions in Zr.•We paid special attention to the unstable behavior of beta-Zr at low temperatures.•We assume a local non-cubic symmetry in beta-Zr explaining fast self-diffusion.•We report results of the deformation tests made for the models of beta-Zr-Nb alloys.
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. |
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ISSN: | 0927-0256 1879-0801 |
DOI: | 10.1016/j.commatsci.2018.05.025 |