Molecular dynamics investigation of material deformation behavior of PMMA in nanoimprint lithography

Computational analysis of polymeric materials plays a key role in defining their tribological characteristics. This research investigates the deformation behavior of poly(methylmethacrylate) (PMMA) as a thermoplastic resist material for the thermal nanoimprint lithography (T-NIL) process. Molecular dynamics modeling was conducted on a PMMA substrate imprinted with a rigid spherical indenter. The effect of indenter size, force, and imprinting duration on the indentation depth, penetration depth, recovery depth, and recovery percentage of the polymer was evaluated. The results showed that the largest indenter, regardless of force, had the most significant impact on deformation behavior. The 40-Å indenter with a 1 μN of force caused the surface molecules to descend to the lowest point compared to the other indenters. An increase in the indenter size resulted in a higher penetration depth, recovery depth, and recovery percentage. Higher durations of imprint cycle (400 fs) resulted in plastic deformation of the PMMA material with minimal recovery (30 Å). The results of this research lay foundation for explaining the effect of several T-NIL process parameters on the virgin PMMA thermoplastic resist material.