A multi-scale simulation of tungsten film delamination from silicon substrate

To bridge the different spatial scales involved in the process of tungsten (W) film delaminating from silicon (Si) substrate, a multi-scale simulation procedure is proposed via a sequential approach. In the proposed procedure, a bifurcation-based decohesion model, which represents the link between molecular and continuum scales, is first formulated within the framework of continuum mechanics. Molecular dynamics (MD) simulation of a single crystal W block under tension is conducted to investigate the effect of specimen size and loading rate on the material properties. The proposed decohesion model is then calibrated by using MD simulation of a single crystal W block under tension and using available experimental data, with a power scaling law to account for the size effect. A multi-scale model-based simulation of W film delamination from Si substrate is performed by using the proposed procedure within the framework of the material point method. The simulated results provide new insights into the mechanisms of the film delamination process.