Subcontinuum scale analysis of diamond lattice films through spatial multi-level coarsening method

Abstract

In this study, a multilevel scalable spatial-coarsening method for diamond structures was developed to selectively scale the space represented by the particles. The bonding relationship between the particles of the interlayer facing different spatial regions is explained by the combination of the potential energies that dominate each side. The proposed method reproduces the tensor properties of the diamond crystal material with high accuracy under thermodynamic equilibrium covering a wide temperature range. Additionally, shock wave characteristics are examined for Si thin-films in which only the surface area is left as the all-atom level and upscaling is performed in the thickness direction. The change in particle velocity and stress due to the potential energy transferred in the thickness direction is maintained even after penetrating the interlevel layer, successfully predicting the all-atom model and experimental results. © 2023 Elsevier Ltd