Structural correlations at Si/Si3N4 interface and atomic stresses in Si/Si3N4 nanopixel-10 million-atom molecular dynamics simulation on parallel computers

We have combined first-principle calculations of charge transfer at the Si/ Si3N4 interface with the interaction potential models for bulk Si and Si3N4 to produce a model for the Si/Si3N4 interface. Using these interatomic pot entials, million atom molecular dynamics simulations have been performed to characterize the structure of Si(111)/Si3N4(0001) and the Si(111)/a-Si3N4 interfaces. Ten million-atom simulations are performed using multiresolutio n molecular-dynamics method on parallel computers. Atomic stress distributi ons ave determined in a 54 nm nanopixel on a 0.1 mu m silicon substrate. Ef fects of surfaces, edges, and lattice mismatch at the Si(111)/Si3N4(0001) i nterface on the stress distributions are also investigated. Stresses are fo und to be highly inhomogeneous in the nanopixel-the top surface of silicon nitride has a compressive stress of + 3 GPa and the stress is tensile, -1 G Pa, in silicon below the inter-face. These simulation methods can also be a pplied to other semiconductor/ceramic interfaces as well as to metal/cerami c and ceramic/ceramic interfaces. (C) 1999 Elsevier Science Ltd. All rights reserved.