Hydrogen Segregation in Palladium and the Combined Effects of Temperature and Defects on Mechanical Properties

Abstract: Atomistic calculations were carried out to investigate the mechanical properties of Pd crystals as a combined function of structural defects, hydrogen concentration and high temperature. These factors are found to individually induce degradation in the mechanical strength of Pd in a monotonous manner. In addition, defects such as vacancies and grain boundaries could provide a driving force for hydrogen segregation, thus enhance the tendency for their trapping. The simulations show that hydrogen maintains the highest localization at grain boundaries at ambient temperatures. This finding correlates well with the experimental observation that hydrogen embrittlement is more frequently observed around room temperature. The strength-limiting mechanism of mechanical failures induced by hydrogen is also discussed, which supports the hydrogen-enhanced localized plasticity theorem.