ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

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Optimized interatomic potential for atomistic simulation of Zr-Nb alloy

S. Starikov, D. Smirnova.

Computational Materials Science, 197, 110581, (2021)

Comparison between the atomistic simulation prediction and available DFT data at description of zirconium properties.

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 (a-Zr, b-Zr and g-Zr) and qualitatively reproduces the right arrangement of these phases in the phase diagram. It is remarkable that b-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.


Cite as: https://doi.org/10.1016/j.commatsci.2021.110581
DOI: 10.1016/j.commatsci.2021.110581
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