Dependence between glass transition and plasticity in amorphous aluminum oxide: A molecular dynamics study

Aluminum oxide (Al2O3) is known to form amorphous structures that exhibit a unique plastic deforming ability at room temperature. However, alumina is considered a poor glass former, and it has been unclear whether alumina undergoes a glass transition during solidification from melt, and what effects such a transition would have on the plastic deform ability of the material. Here, we show using molecular dynamics simulations that a melt-quenched alumina indeed exhibits a glass transition, and that the glass transition greatly affects the observed material ductility. The glass transition temperature is found to positively correlate with the used cooling rate and we observe that maximum stress correlates with varying quench cooling rates in tensile test simulations, indicating that profound structural differences are formed during the glass transition. Significantly, we show that inducing plastic deformation allows erasing the structural memory of the material, and at 50% strain, all samples quenched at different rates shift again to exhibit similar flow stress. Characterizing methods that include medium-range structural information show a better ability to capture the structural differences formed during the glass transition. Our analysis results indicate that lower glass transition temperature imposes deeper potential wells of atoms and, therefore, a ’colder’ structure. The mechanical work input plays a similar role as input thermal energy to the structure. A ’colder’ structure needs more mechanical energy to get activated, thus showing a higher maximum stress. At a steady state flow, all samples show similar flow stress, indicating a similar structure.