First-Principles Calculations of Mechanical Characteristics of Metal Nitrides in Ti-Al-Ta-N System

AI Dmitriev and AY Nikonov and SV Eremeev, PROCEEDINGS OF THE ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES, 2051, 020064 (2018).

DOI: 10.1063/1.5083307

The multilevel approach was used to calculate the mechanical characteristics of transition metal nitrides based on the four-component system Ti-Al-Ta-N. The elastic moduli of TiN, AlN and TaN were obtained from first-principles calculations. The obtained values were shown to be in a good agreement with available results of other theoretical and experimental studies. The elastic moduli of TiN, AlN and Ti-Al-N systems were also estimated by means of molecular dynamic simulation of their uniaxial tension. The obtained values were found to well agree with the results of the first principles calculations that confirmed adequacy of the numerical model. The proposed approach establishes the basis for numerical studies of the mechanical properties of multilayer coatings based on the Ti-Al-Ta-N system.

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