A molecular-dynamics study of the tensile deformation and fracture behavior of nanostructured lithium aluminum oxide

Three-dimensional nanocrystalline models of LiAlO 2 with the log-normal grain size distribution are constructed with constrained Voronoi tessellation. First, the relaxation procedure of nanostructured LiAlO 2 is carried out using molecular dynamics. The results suggest a reduction in the atomic densities after the relaxation process. Next, the tensile deformation and fracture behavior of nanostructured LiAlO 2 are studied by using the optimized model. By researching the tensile deformation and fracture behavior of nanostructured LiAlO 2 , we find some interesting results: on the one hand, the greater the average grain size of the sample is, the stronger its tensile strength. On the other hand, after the strain reaches approximately 3% of the deformation of the sample, the stress of the sample does not change with the increase of the strain, displaying a plastic flow of the plastic material.