Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
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.