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Sliding contact experiments and first-principles calculations were performed to elucidate the roles of structural defects and water dissociative adsorption process on the tribo-chemical mechanisms responsible for low friction of graphene. Sliding friction tests conducted in ambient air and under a dry N2 atmosphere showed that in both cases a high running-in coefficient of friction (COF) occurred initially but a low steady-state COF was reached only when the sliding was continued in air with moisture. Density functional theory (DFT) calculations indicated that the energy barrier (E b) for dissociative adsorption of H2O was significantly lower in case of reconstructed graphene with a monovacancy compared to pristine graphene. Cross-sectional transmission electron microscopy of graphene transferred to the counterface revealed a partly amorphous structure incorporating damaged graphene layers with d-spacings larger than that of the original layers. DFT calculations on the reconstructed bilayer AB graphene systems revealed an increase of d-spacing due to the chemisorption of H, O, and OH at the vacancy sites and a reduction in the interlayer binding energy (E B) between the bilayer graphene interfaces compared to pristine graphene. Thus, sliding induced defects facilitated dissociative adsorption of water molecules and reduced COF of graphene for sliding tests under ambient and humid environments but not under an inert atmosphere.

The elastic and structural properties of nanolaminate Zr 2 InC are studied by first-principles, and it is shown that, for any used modes, including the generalized gradient approximation (GGA) and localized density approximation, there always exists an ultraincompressibility along c axis between 70 GPa and 400 GPa. Such anomalous behavior is originated from the slowdown of core-valence charge transfer. The rapid shift of Zr atom along c axis also contributed much to the ultraincompressibility as it is greatly reduced once the Zr atom shift suspends along c axis above about 400 GPa. Both the elastic constants and the phononic vibrational frequencies investigations confirmed the structural unstable simultaneously. The Poisson's ratio investigations observed a higher ionic or weaker covalent contribution in interatomic bonding and the degree of ionicity increases with pressure. V C 2013 AIP Publishing LLC. [http://dx.

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