Charge-optimized many-body interaction potential for AlN revisited to explore plasma-surface interactions.

ABSTRACT: Plasma-surface interactions during AlN thin film sputter deposition could be studied by means of reactive molecular dynamics (RMD) methods. This requires an interaction potential that describes all species as well as wall interactions (e.g., particle emission, damage formation) appropriately. However, previous works focused on the establishment of AlN bulk potentials. Although for the third-generation charge-optimized many-body (COMB3) potential at least a single reference surface was taken into account, surface interactions are subject to limited reliability only. The demand for a revised COMB3 AlN potential is met in two steps: First, the Ziegler-Biersack-Littmark potential is tapered and the variable charge model QTE[Formula: see text] is implemented to account for high-energy collision

SUBMITTER: Gergs T 

PROVIDER: S-EPMC10066324 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature