Habit plane of δ-hydride in α-zirconium: Atomistic simulations

The formation of Zr hydrides can result in degradation and cracking of Zr alloys. Previous studies have demonstrated that macroscopic hydrides consist of microscopic hydride platelets arranged in a stacking structure. However, the stability of hydride platelets at the nanoscale has received relatively little attention. In this letter, we employ atomistic simulations to investigate the nano-scale hydrides. Our simulations predict that the { 10 1 ¯ 7 } plane exhibits the lowest value of hydride-induced stress, implying that this plane serves as the habit plane for the hydride. This finding aligns with experimental observations, providing valuable insights into the mechanism of hydride reorientation.