Multi-Scale Prediction of Crack Evolution in Thin Films and Coatings Based on the Digital Material Representation Concept, XFEM, Cohesive Elements, and Molecular Dynamics Simulations
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Titanium nitride (TiN) thin films are widely used in a wide range of applications, including implantology, due to their high biocompatibility and mechanical strength; however, microscopy studies reveal a complex columnar nanostructure resulting from deposition by the Pulsed Laser Deposition (PLD) and Physical Vapour Deposition (PVD) [1]. This morphology promotes uncontrolled delamination and cracking under loading conditions, and its accurate analysis requires costly and time-consuming experimental investigations. The numerical simulation of fracture development in thin films and coatings is very attractive as a support tool for such experimental investigations and is the main goal of this work. The developed multi scale numerical model is based on the digital material representation concept [2] combined with two fracture approaches: cohesive elements and XFEM. Such an approach allows for explicit consideration of the influence of complex layer morphology, with its heterogeneities, on fracture initiation and propagation under loading. Thin films deposited on different substrates were selected as a case study for the current investigation. All samples were examined using nanoindentation and electron microscopy to evaluate local material properties and film morphology. In addition, a finite element method supported by inverse analysis was used to convert the measured load-displacement curves from nanoindentation into stress-strain characteristics for further numerical simulations [3]. The fracture initiation and propagation parameters in both models were determined from Molecular Dynamics simulations using the inverse analysis technique. The proposed approach demonstrates the ability to account for local inhomogeneities at multiple length scales that can affect thin film mechanical properties through fracture formation.
