Characterizing silicon nitride crystallization with empirical potentials in LAMMPS

Authors: Tesia Janicki, Carlos Chacon, Edwin Chiu, Jason Gibson, Scott Grutzik, Khalid Hattar, Richard Hennig, Calvin Parkin, Jennie Podlevsky, Aashique Rezwan, Chris Bishop, J. Matthew D. Lane

  Amorphous silicon nitride is a common layer stack component in microelectronics devices. Crystal defects formed during fabrication can produce materials with undesirable properties. To enact measures which avoid spurious crystallization, we must first understand the crystal growth mechanism. We explore this mechanism in a multiscale, interdisciplinary approach spanning experiment and meso- and atomistic-scale models. This presentation focuses on atomistic simulations in LAMMPS using empirical potentials to evaluate crystal Si3N4 growth below the glass transition. The goals of this work are to model kinetic properties which extrapolate to experimental scales and to provide qualitative and quantitative analysis of atomic-scale crystallization mechanisms. This talk will also incorporate discussion of leveraging the PLUMED toolkit for post-processing and characterization in LAMMPS.