Atomistic study on the effects of hydride precipitation on the shock behavior of single crystal zirconium

S Patil and A Parashar, MECHANICS OF MATERIALS, 210, 105456 (2025).

DOI: 10.1016/j.mechmat.2025.105456

The present study employed non-equilibrium molecular dynamics simulations to investigate the effects of hydride precipitation on the shock response of single-crystal zirconium (Zr). The anisotropic behavior of Zr was explored by subjecting the shock loading along various crystallographic directions. To assess the influence of hydride precipitation, the simulations were conducted for hydride precipitates oriented parallel and perpendicular to the shock front, considering different hydride phases and various precipitate sizes. Shock response was characterized by spectra-temporal distribution of particle velocity, pressure, and density, along with the evaluation of shock front velocity and spall damage. The results indicate that shock loading along the 0001 and 11 2 0 orientations lead to a higher degree of phase transformation compared to the 1 100 orientation, which resulted in a reduction in shock velocity. In configurations with hydride precipitate, the presence of hydride facilitated the initiation of void nucleation at the Zr-hydride interface. As the piston velocity increases, this void formation eventually leads to the spallation. At a particle velocity of 1.25 km/s, the spall strength of the hydride precipitate configuration was evaluated to be 13.34 GPa, while no spallation was observed in the pristine Zr configuration. Spall strength decreases with increasing hydride size and hydrogen concentration in hydride phase due to intensified interfacial effects. This highlights the adverse impact of hydride precipitation on the shock performance of Zr.

Return to Publications page