Atomistic insights into nanoindentation-induced deformation of α-Al2O3 single crystals

Qinqin Xu, Agata Zaborowska, Katarzyna Mulewska, Wenyi Huo*, Kamran Karimi, F. Javier Domínguez-Gutiérrez, Łukasz Kurpaska, Mikko J. Alava, Stefanos Papanikolaou

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

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The plastic deformability of brittle ceramics, e.g., Al2O3, at a small scale can expand their potential structural applications. In this work, we propose to investigate the nanomechanics and plasticity of α-Al2O3 using molecular dynamics (MD) simulations at room temperature. First, nanoindentation MD simulations are performed with single crystalline α-Al2O3. Four crystallographic orientations are investigated, m 11̄00, a 21̄1̄0, R 1̄012 and c 0001, including a detailed analysis of Al2O3 dislocation-based mechanisms. The results show that the O atoms undergo a phase transformation, changing from the hexagonal close-packed structure to face-centered cubic and body-centered cubic structures. Second, during nanoindentation, we focus on pop-in events and the transformation point from elastic to inelastic response during loading forces. The results are discussed in the context of recent transmission electron microscope experiments, possibly opening new doors towards ceramic bulk material processes.

Original languageEnglish
Article number112733
Pages (from-to)1-12
Number of pages12
Publication statusPublished - 29 Oct 2023
MoE publication typeA1 Journal article-refereed


  • Dislocation dynamics
  • Mechanical behaviors
  • Molecular dynamics
  • Nanoindentation
  • Phase transformation
  • α-AlO


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