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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)

DOI: 10.1016/j.commatsci.2018.05.025

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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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{"type":"article", "name":"d.smirnova20185", "author":"D. Smirnova and S. Starikov and I. S. Gordeev ", "title":"Evaluation of the structure and properties for the hightemperature phase of zirconium from the atomistic simulations", "journal":"Computational Materials Science", "volume":"152", "OPTnumber":"", "OPTmonth":"5", "year":"2018", "OPTpages":"51–59", "OPTnote":"", "OPTkey":"Zirconium; Niobium; Zirconium alloys; Molecular dynamics; Diffusion; Interatomic potentials; Phase transitions; Heat capacity", "DOI":"10.1016/j.commatsci.2018.05.025"}
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