Controlled polymorphic competition -- a path to tough and hard ceramics (2412.15874v2)

Abstract: From nanoscale devices including sensors, electronics, or biocompatible coatings to macroscale structural, automotive or aerospace components, fundamental understanding of plasticity and fracture can guide the realization of materials that ensure safe and durable performance. Identifying the role of atomic-scale plasticity is crucial, especially for applications relying on brittle ceramics. Here, stress-intensity-controlled atomistic simulations of fracture in cubic Ti${1-x}$Al${x}$N model systems demonstrate how $\overset{\lower.5em\circ}{\mathrm{A}}$-scale plasticity - manifested as lattice distortions, phase transformation, nucleation and emission of dislocations - substantially affects the macroscale fracture toughness (K${Ic}$) and fracture strength (${\sigma}$${f}$) of brittle ceramics. The extent of plastic deformation in Ti${1-x}$Al${x}$N increases monotonically with the Al content (x), due to a corresponding decrease in cubic $\rightarrow$ hexagonal polymorph transition energies and unstable stacking fault energies. Overall, plasticity positively affects the mechanical properties, resulting in optimal combinations of strength and toughness for x~0.6. However, for x exceeding ~0.7, the benefits of plasticity diminish. The initial rise followed by a decline in K${Ic}$(x) and ${\sigma}$${f}$(x) is explained based on the interplay between phase transformation, shear-induced faulting, and tensile cleavage on the easiest fracture plane. The results highlight the impact of atomic-scale plasticity on observable properties and point to strategies for toughening ceramics through control of polymorph competition.