Influence of hydrogenation on the mechanical properties of Pd nanoparticles

Atomic simulations are conducted to investigate the influence of hydrogenation on the mechanical properties of Pd nanoparticles. It is found that with an increase in the H atom content both the elastic modulus and the yield stress decrease approximately linearly. Moreover, the H atom content evidently alters the atomic deformation mechanisms in Pd nanoparticles. When the H atom content is in the range of 0-0.3, yield initiates from dislocation nucleating beneath surface steps and then a pyramid hillock is formed. Subsequently, dislocation nucleation and exhaustion at the surface will govern the plastic deformation. However, when the H atom content is in the range of 0.3-0.4, massive initial defects are introduced by hydrogenation, which partially suppress the dislocation nucleation around the surface steps, and no pyramid dislocation hillock is formed. Dislocation multiplication will dominate the subsequent plastic deformation. Moreover, as the H atom content increases to 0.4-0.5, the recoverable phase transition plays a key role in the plastic deformation. This study enriches our understanding of the impact of hydrogenation on the mechanical properties and deformation mechanisms of Pd nanoparticles.