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It has been known for about a century that hydrogen contamination causes severe degradation in the mechanical properties of metals. This phenomenon is generally termed as ‘hydrogen embrittlement’ (HE). In this thesis, the underlying mechanisms behind HE phenomenon were elucidated on an atomic scale. The H segregation at various grain boundaries (GBs) and its influence on the structure, mechanical properties, deformation mechanisms and failure response of GBs were examined by atomistic simulations. First, H segregation at various GBs was studied in this thesis. The results indicated that H ...

Abstract The effect of grain boundary (GB) defects on the tribological properties of MoS has been investigated by molecular dynamics (MD) simulations. The GB defects-containing MoS during scratching process shows a lower critical breaking load than that of indentation process, owing to the combined effect of pushing and interlocking actions between the tip and MoS atoms. The wear resistance of MoS with GB defects is relevant to the misorientation angle due to the accumulation of long Mo-S bonds around the GBs. Weakening the adhesion strength between the MoS and substrate is an efficient ...