Stress domains in Si(111)/a-Si3N4 nanopixel: Ten-million-atom molecular dynamics simulations on parallel computers

Parallel molecular dynamics simulations are performed to determine atomic-l evel stresses in Si(111)/Si3N4(0001) and Si(111)/a-Si3N4 nanopixels. Compar ed to the crystalline case, the stresses in amorphous Si3N4 are highly inho mogeneous in the plane of the interface. In silicon below the interface, fo r a 25 nm square mesa stress domains with triangular symmetry are observed, whereas for a rectangular, 54 nm x 33 nm, mesa tensile stress domains (sim ilar to 300 Angstrom) are separated by Y-shaped compressive domain wail. Ma ximum stresses in the domains and domain wails are -2 GPa and +2 GPa, respe ctively.