This study investigates the nanoscale mechanical properties of niobium via MD simulations of nanoindentation. It studies the evolution of dislocations and deformation mechanisms under varying temperatures and indentation velocities. LAMMPS to conduct atomistic simulations, and OVITO for visualization and dislocation analysis. We examine the load–displacement response and hardness to correlate microstructure evolution and mechanical properties. This brings us some insight into the deformation of BCC Nb and rates towards advanced materials with improved mechanical performance for engineering applications.