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Citation: S. Starikov, and D. Smirnova (2021), "Optimized interatomic potential for atomistic simulation of Zr-Nb alloy", Computational Materials Science, 197, 110581. DOI: 10.1016/j.commatsci.2021.110581.
Abstract: We present a new classical interatomic potential for a study of the binary Zr-Nb system, taking into account a wide range of the components concentrations. The potential was developed by virtue of the force-matching method that is capable of ensuring a high accuracy at the description of the complex systems containing diverse crystal phases. At simulation of pure Zr, the potential correctly describes a relative stability of Zr phases (α-Zr, β-Zr and ω-Zr) and qualitatively reproduces the right arrangement of these phases in the phase diagram. It is remarkable that β-Zr phase is found to have a dynamically unstable structure at the low temperature, in agreement with the ab initio calculations. The potential can also play a role in considering the tasks related to the crystal defects in the Zr-Nb system. In support of this statement, we show the simulation results proving adequate representation of a number of key properties of the crystal defects in Zr-Nb system. In particular, the offered potential reproduces formation/solution energies of point defects with well accuracy. To illustrate wide application possibilities for the model, we made a prediction of atomic self-diffusion and impurity diffusion in Zr and Nb. Also, the potential ensures correct description of a screw dislocation in niobium, which is a crucial point for the investigation of plasticity.

Notes: This is an updated parameterization of 2017--Smirnova-D-E-Starikov-S-V--Zr-Nb. Most notably, this new version predicts the correct representation of the relative phase stability of zirconium phases.

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Notes: This file was provided by Sergei Starikov (Ruhr-University) on May 25, 2021 and posted with his permission.
Citation: D.E. Smirnova, and S.V. Starikov (2017), "An interatomic potential for simulation of Zr-Nb system", Computational Materials Science, 129, 259-272. DOI: 10.1016/j.commatsci.2016.12.016.
Abstract: We report a new attempt to study properties of Zr-Nb structural alloys. For this purpose we constructed an angular-dependent many-body interatomic potential. The potential functions were fitted towards the ab initio data computed for a large set of reference structures. The fitting procedure is described, and its accuracy is discussed. We show that the structure and properties of all Nb and Zr phases existing in the Zr-Nb binary system are reproduced with good accuracy. The interatomic potential is appropriate for study of the high-pressure hexagonal ω-phase of Zr. We also estimated characteristics of the point defects in α-Zr, β-Zr and Nb; results are proven to correlate with the existing experimental and theoretical data. In case of α-Zr the model reveals anisotropy of the vacancy diffusion, in agreement with previous calculations and experiments. The potential provides an opportunity for simulation of Zr-Nb alloys based on α-Zr and β-Zr. This conclusion is illustrated by the results obtained for the alloys with different niobium concentrations: up to 7% in case of hcp alloys and up to 50% for bcc alloys.

Notes: The reference was updated on 17 January 2017. Update: This potential is known to have issues with pure zirconium phases. See 2021--Starikov-S-Smirnova-D--Zr-Nb for an updated parameterization.

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Notes: These files were sent by D. Smirnova (Joint Institute for High Temperatures, Russian Academy of Sciences) on 15 December 2016 and posted with her permission.
Date Created: October 5, 2010 | Last updated: June 09, 2022