Numerical Study of the Effect of Configurational Ordering in Ti-Al-N Atomic Cells on the Mechanical Properties of Resulting Coating

AY Nikonov and AR Shugurov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2019, 2167, 020245 (2019).

DOI: 10.1063/1.5132112

The paper analyzes the strength properties of a coating based on a Ti- Al-N system deposited on a titanium substrate. The studies were performed using the molecular dynamics method. Two types of coating are analyzed: with a regular arrangement of Al atoms in the TiN lattice and random. The configuration of a supercell with a regular arrangement of Al atoms was chosen on the basis of ab-initio calculations. It is shown that, depending on the type of Al atoms distribution, the development of coating destruction occurs in different ways. In coatings with a regular structure, numerous cracks are formed, oriented perpendicular to the applied load. In a coating with a random distribution of Al atoms, multiple cracks are observed, which further lead to the main crack. The simulation results show a good qualitative and, in some cases, a quantitative agreement with the available experimental data.

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