Faceting, Grain Growth, and Crack Healing in Alumina Pankaj Rajak Rajiv K. Kalia Aiichiro Nakano Priya Vashishta 10.1021/acsnano.8b02484.s001 https://acs.figshare.com/articles/journal_contribution/Faceting_Grain_Growth_and_Crack_Healing_in_Alumina/6942998 Reactive molecular dynamics simulations are performed to study self-healing of cracks in Al<sub>2</sub>O<sub>3</sub> containing core/shell SiC/SiO<sub>2</sub> nanoparticles. These simulations are carried out in a precracked Al<sub>2</sub>O<sub>3</sub> under mode 1 strain at 1426 °C. The nanoparticles are embedded ahead of the precrack in the Al<sub>2</sub>O<sub>3</sub> matrix. When the crack begins to propagate at a strain of 2%, the nanoparticles closest to the advancing crack distort to create nanochannels through which silica flows toward the crack and stops its growth. At this strain, the Al<sub>2</sub>O<sub>3</sub> matrix at the interface of SiC/SiO<sub>2</sub> nanoparticles forms facets along the prismatic (A) ⟨2̅110⟩ and prismatic (M) ⟨1̅010⟩ planes. These facets act as nucleation sites for the growth of multiple secondary amorphous grains in the Al<sub>2</sub>O<sub>3</sub> matrix. These grains grow with an increase in the applied strain. Voids and nanocracks form in the grain boundaries but are again healed by diffusion of silica from the nanoparticles. 2018-08-03 00:00:00 precracked Al 2 O 3 study self-healing nanoparticle Al 2 O 3 Al 2 O 3 matrix Grain Growth prismatic SiC nanocracks form Alumina Reactive mode 1 strain grain boundaries nucleation sites Crack Healing dynamics simulations silica flows facets act