An ab initio study of the structure–strength correlation in impact damaged SiC grain boundaries AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2013.10.008

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Highlights • Grain boundary damage under impact in 3C–SiC examined using ab initio simulations. • Higher impact velocity leads to lower grain boundary peak tensile strength. • Grain boundary peak tensile strength is a function of their unique fractal dimension. • Grain boundary structure-strength relationship established. Peak tensile strength of a set of SiC grain boundaries is examined under the influence of impact induced damage caused by a knock on atom at a range of velocities. The computational framework is based on the Car–Parrinello molecular dynamics (CPMD) method. Peak tensile strength of all examined nanostructures is found to decrease due to the damage caused under the influence of increasing primary knock on atom velocity. Analyses show that the peak tensile strength evolution as a function of knock on atom induced damage in examined nanostructures can be expressed as a unique function of the corresponding nanostructure fractal dimension.