Stress domains in Si(111)/a−Si<inf>3</inf>N<inf>4</inf> nanopixel: Ten-million-atom molecular dynamics simulations on parallel computers

Parallel molecular dynamics simulations are performed to determine atomic-level stresses in Si(111)/Si3N4(0001) and Si(111)/a−Si3N4 nanopixels. Compared to the crystalline case, the stresses in amorphous Si3N4 are highly inhomogeneous in the plane of the interface. In silicon below the interface, for a 25 nm square mesa stress domains with triangular symmetry are observed, whereas for a rectangular, 54nm × 33nm, mesa tensile stress domains (∼300Å) are separated by Y-shaped compressive domain wall. Maximum stresses in the domains and domain walls are −2GPa and +2GPa, respectively. © 2000 The American Physical Society.