Coupling of length scales: Hybrid molecular dynamics and finite element approach for multiscale nanodevice simulations

A hybrid molecular-dynamics/finite-element simulation scheme is applied to describe multiscale phenomena in nanodevices. The quality of both static and dynamic coupling between atomistic and continuum regions is studied. The hybrid scheme is used for the Si/Si3N4 interface problem (static coupling), and for the projectile impact on Si problem (dynamic coupling). Excellent agreement is found between hybrid and full molecular dynamics simulation results in the static case, and no wave reflections are found at the atomistic/continuum hand-shake in the dynamic case. The hybrid scheme is thus validated a powerful and cost effective method for performing multiscale simulations of nanodevices.