An interatomic potential for simulation of Zr-Nb system

Irradiation resistance of nanostructured interfaces in Zr–Nb metallic multilayers

“…In this study, we used the atomistic simulation code LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator [41]) to study the radiation resistance of Zr-Nb heterophase boundaries. We selected and employed the Angular Dependent Potential (ADP) developed by Smirnova and Starikov [42] to model the interatomic interactions in Zr-Nb metallic multilayers. This potential, fitted to ab initio results, is able to accurately replicate point defect formation and diffusion in multiple phases of Zr, BCC Nb, as well as the mixed alloys.…”

Thermophysical properties and atomic structure of liquid Zr–Nb alloys investigated by electrostatic levitation and molecular dynamics simulation

“…Additional terms involving µ and λ introduce non-central interactions through dipole vectors and quadrupole tensors. The functions can be exhibited as [16]:…”

“…Consequently, Zr-Nb alloys with low niobium concentrations have become the focal point of application and research. Notably, the Zr-1.0 wt.% Nb alloy is employed as the primary cladding materials, while the Zr-2.5 wt.% Nb alloy serves as pressure tube materials [15,16]. Additionally, new generations of Zr-based alloys in the nuclear industry are designed and manufactured based on these components [17,18].…”

Corrosion performance and mechanical properties of FeCrSiNb amorphous equiatomic HEA thin film

“…This high performance of amorphous alloys has attracted scientists and engineers to use them in applications in the shipbuilding and petroleum industries [4], and in biomedical devices [5]. However, amorphous alloys as conventio na l alloys comprise two, three or more elements based on one or two main elements such as Cubased [6] and Zr-based [7]. They, also exhibit defects in some cases [8].…”