Abstract
Molecular dynamics studies are carried out to investigate the fracture mechanism of a crystalline Si mold for nanoimprint lithography (NIL). The stress–strain characteristics are evaluated for mold models with various crystalline orientations, and temperature effects on strength are calculated. It is found that the behavior of the fracture and the yield stress of the mold are strongly associated with the configurations of the {111} planes in the mold. The simulation results indicate that crystals with a {100} top surface are more suitable for a mold with arbitrary patterns than those with a {110} top surface because of the weaker dependence of yield stress on crystalline orientation.
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