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Abstract: Pre-existing defects can alter mechanical behavior of materials significantly under applied load. In current study molecular dynamics (MD) simulations are performed to reveal pre-existing void effect on nanoimprint of single crystal Al thin films, such as deformation mechanism and spring back phenomenon. Current simulation results show void acts as strong barrier to dislocation motion, although plastic deformation is dominantly controlled by dislocation activities. It indicates the void volume fraction has strong influence on nanoimprint: the larger the void volume fraction, the smaller the maximum force required for initial dislocation nucleation, and the stronger the interaction between extended dislocation and void. It also demonstrates that there is a critical void volume fraction for minimum spring back, which is resulted from competition between two roles affecting dislocation annihilation. [Copyright &y& Elsevier]

In the present work, we propose a novel thermo-chemical post-processing method for refining the mechanically polished surface of natural diamond crystal. The deformation mechanisms of diamond crystal during mechanical polishing are elucidated by Raman Spectroscopy corroborated by molecular dynamics simulations. Moreover, the surface mechanical properties of diamond crystal are qualitatively characterized by nanoindentation tests. Our results reveal that under mechanical polishing there are phase transformations from diamond carbons to layered graphite, amorphous sp 3 and sp 2 hybrided structures occurred in the topmost surface layer, which consequently deteriorates the intrinsic surface strength of diamond crystal. In the following thermo-chemical refinement, the polishing-induced amorphous carbons, layered graphite and internal stress are largely removed through the weak oxidation reaction. It is found that the formation of considerable graphene structures in the topmost surface layer results in an ultra-hard diamond crystal surface with dramatically enhanced hardness and Young's modulus. Our findings shed light on the preparation of natural diamond crystal surface with superior mechanical properties. [ABSTRACT FROM AUTHOR]