Atomistic simulation of α-Al₂O₃ nanoparticle plastic anisotropy under compression

QQ Xu and J Chevalier and J Amodeo, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 5986-5999 (2023).

DOI: 10.1111/jace.19183

Alumina (alpha-Al2O3) is one of the major ceramic oxides commonly used for its advanced mechanical properties. Since recently, nanoscale alpha- Al2O3 requires more in-depth characterization related to ceramic powder compaction and sintering as well as for applications in the field of biomedical engineering. In this study, we use classical molecular dynamics simulations with a 2/3-body interatomic potential to investigate the mechanical response and the elementary deformation processes of alpha-Al2O3 nanoparticles under compression. Results show that alpha-Al2O3 nanoparticles resist up to particularly elevated critical force before yielding due to a surface nucleation process including various kinds of dislocations and nanotwins strongly sensitive to orientation and temperature. Results are rationalized in terms of stacking-fault energy and shear stress analysis and are discussed in the light of recent micromechanical tests as well as more fundamental observations performed in the bulk material.

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