Structural correlations at Si/Si<inf>3</inf>N<inf>4</inf> interface and atomic stresses in Si/Si<inf>3</inf>N<inf>4</inf> 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 potentials, 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 multiresolution molecular-dynamics method on parallel computers. Atomic stress distributions are determined in a 54 nm nanopixel on a 0·1 μm silicon substrate. Effects of surfaces, edges, and lattice mismatch at the Si(111)/Si3N4(0001) interface on the stress distributions are also investigated. Stresses are found 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 GPa, in silicon below the inter-face. These simulation methods can also be applied to other semiconductor/ceramic interfaces as well as to metal/ceramic and ceramic/ceramic interfaces. © 1999 Elsevier Science Ltd.