Fracture properties of thin film TiN at elevated temperatures

We provide an experimental and theoretical description of the high temperature fracture behaviour of TiN thin films. For this, we employ molecular dynamics and density functional theory, to show that the surface energies drop insignificantly between 0 and 1000 K. We utilise these results to predict a slight decrease of the fracture toughness over the aforementioned temperature range. For the experimental perspective, we use unbalanced DC reactive magnetron sputtering to synthesise a TiN film, on which we perform in situ high temperature microcantilever bending tests. Upon increasing the testing temperature from room temperature to 773 K our results present a slight, irreversible decrease of KIC, once the deposition temperature of the film (~653 K) is exceeded. Based on our theoretical groundwork, as well as complementary data produced by X-ray diffraction, nanoindentation, transmission electron microscopy, and wafer curvature measurements, we identify growth defect recovery as the main reason behind the decrease of KIC. We observe no change in the deformation and/or fracture mechanism of TiN across the experimentally investigated temperature range. Using an analytical model based on continuum mechanics, we estimate the influence of macro residual stresses on the temperature-dependent fracture toughness of TiN attached to a Si (100) wafer. [Display omitted] •Temperature-dependent molecular dynamics calculations of the (100), (110), and (111) surface energies of TiN.•In situ microcantilever bending tests performed at ambient, and elevated temperatures.•Growth defect recovery identified as a decreasing factor for the fracture toughness of TiN thin flims.•Analytical continuum mechanics model consulted to estimate the temperature-dependent apparent fracture toughness of TiN attached to a Si substrate.