Análise das propriedades mecânicas e eletrônicas do nitreto de titânio (TIN) através do formalismo da teoria funcional da densidade (DFT)

Abstract

Titanium nitride (TiN) has several mechanical, electrical and thermodynamic properties that are widely used in various industrial sectors, for which knowledge and characterization of this material are essential. Given the importance of its applications as a coating in the manufacture of materials, such as cutting tools, it is necessary to investigate its intrinsic properties and use them more precisely. To this end, it is essential to understand the arrangement of its atomic structure. Based on this, this research developed a study of the mechanical and electronic properties of titanium nitride (TiN) thin films at 20°C, based on the analysis of the X-ray Diffraction (XRD) results obtained from a TiN thin film produced by plasma. Initially, the Rietiveld refinement of the TiN crystal structure was performed and subsequently the geometric optimization, carried out in the Quantum Express program. With this, the mechanical properties, band structures and the Total (DOS) and Partial (PDOS) Density of States were calculated, using Density Functional Theory (DFT)