Atomistic analysis of the mechanisms underlying irradiation-hardening in Fe–Ni–Cr alloys

The dataset provides molecular dynamics (MD) simulation scripts and results aimed at calibrating dislocation velocity as a function of applied shear stress and finite temperature in Fe-Ni-Cr alloys. The simulations were conducted using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS).The LAMMPS script is designed to study the behavior of edge dislocations under applied stress and finite temperature conditions. It defines simulation parameters such as temperature, applied stress, and energy conversion factors, imports the initial atomic configuration for an Fe-Ni-Cr alloy, and sets periodic and non-periodic boundary conditions. The simulation begins with energy minimization to obtain the initial dislocation core structure, followed by temperature equilibration using the NVE ensemble with temperature rescaling. Rigid boundary conditions control dislocation movement.A constant force is applied to a rigid body to drive dislocation motion, and the velocity of dislocations is tracked over time. The output includes atomic trajectories before and after minimization, during equilibration, and during shear deformation. The post-processing phase involves visualization of dislocation movement using wrapped and unwrapped atomic configurations and logging of temperature evolution and system properties over the simulation time.The dataset facilitates research on defect-dislocation interactions and serves as a reference for computational studies on the mechanical behavior of irradiated materials. It is intended for use by researchers in computational materials science and nuclear materials engineering and can be utilized for validating dislocation mobility models, comparing different alloy compositions, and extending simulations to various irradiation conditions.