Molecular Dynamics Simulations Correlating Mechanical Property Changes of Alumina with Atomic Voids under Triaxial Tension Loading

Abstract

The functionalization of nanoporous ceramics for applications in healthcare and defence necessitates the study of the effects of geometric structures on their fundamental mechanical properties. However, there is a lack of research on their stiffness and fracture strength along diverse directions under multi-axial loading conditions, particularly with the existence of typical voids in the models. In this study, accurate atomic models and corresponding properties were meticulously selected and validated for further investigation. Comparisons were made between typical material geometric and elastic properties with measured results to ensure the reliability of the selected models. The mechanical behavior of nanoporous alumina under multiaxial stretching was explored through molecular dynamics simulations. The results indicated that the stiffness of nanoporous alumina ceramics under uniaxial tension was greater, while the fracture strength was lower compared to that under multiaxial loading. The fracture of nanoporous ceramics under multi-axial stretching, was mainly dominated by void and crack extension, atomic bond fracture, and cracking with different orientations. Furthermore, the effects of increasing strain rates on the void volume fraction were found to be similar across different initial radii. It was also found that the increasing tension loading rates had greater effects on decreasing the fracture strain. These findings provide additional insight into the fracture mechanisms of nanoporous ceramics under complex loading states, which can also contribute to the development of higher-scale models in the future.

Keywords

• molecular dynamics
• crack propagation
• multiaxial loading
• atomic voids