New Publication: Interface properties of Titanium Silicocarbide / Aluminium Oxide ceramics: Combined experiments and first-principles calculations

The Nuclear Futures Institute are very pleased to announce the publication our new paper published within the Ceramics International journal looking at preparation methods of Ti3SiC2/Al2O3 ceramic composites via the hot-pressing sintering method. 

The composition and morphological characteristics of the grains were investigated via X-ray diffraction, scanning electron microscopy and transmission electron microscopy.

Furthermore, first-principles calculations were used to explore the accurate surface/interface structure and features of the Ti3SiC2 and Al2O3 crystals.

To the best knowledge of the authors, this is the first report into the properties of this composite material interface with the aim of supporting the mechanism of boundary strengthening in composite ceramics.

Bangor’s own Simon Middleburgh contributed to the work in collaboration with the University of Jinan, the Yancheng Institute of Technology, Shandong University and the Wuhan University of Technology.

The paper describes how the titanium silicocarbide crystals exhibit a plate-like shape, as well as (0 0 1) and the (1 0 0) planes being the main exposed surface. The aluminium oxide exposed surfaces were the (0 0 1) and the (0 1 2) planes.

The first principles calculations were performed using plane-wave CASTEP codes based on the density functional theory approach.

Five stable surfaces with different crystal planes or terminations were selected to construct the interface models, thereby resulting in the preparation of fifteen interface models.

The paper describes unit and supercell models of titanium silicocarbide and aluminium oxide, along with different mismatch rates.

From a thermodynamics point of view, (001)-Ti1(C), Ti2(C), and (100)-Ti-Si terminations for Ti3SiC2 crystal and (001)-Al1 and (012)-O terminations for Al2O3 crystal presented low surface energies, indicating that these five surface slabs are more stable than the other planes examined. 

An XRD spectrum of the precursors to the composite material produced, providing information on unit cell dimensions.

Jun Ji, Liu Zhang, Jinman Yu, William E. Lee, Simon C. Middleburgh, Dechun Li, Xuye Wang, Qinggang Li, Zhi Wang, Guopu Shi, Fei Chen, Interface properties of Ti3SiC2/Al2O3 ceramics: Combined experiments and first-principles calculations, Ceramics International, Volume 47, Issue 5, 2021.