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Atomistic calculations were carried out to investigate the mechanicalproperties of Pd crystals as a combined function of structural defects,hydrogen concentration and high temperature. These factors are found toindividually induce degradation in the mechanical strength of Pd in amonotonous manner. In addition, defects such as vacancies and grain boundariescould provide a driving force for hydrogen segregation, thus enhance thetendency for their trapping. The simulations show that hydrogen maintains thehighest localization at grain boundaries at ambient temperatures. This findingcorrelates well with the experimental observation that hydrogen embrittlementis more frequently observed around room temperature. The strength-limitingmechanism of mechanical failures induced by hydrogen is also discussed, whichsupports the hydrogen-enhanced localized plasticity theorem.

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