Estudo teórico computacional das propriedades elétricas e termodinâmicas do nitreto de zircônio (ZrN) através da teoria do funcional da densidade (DFT)

Abstract

Due to its unique properties, zirconium nitride (ZrN) has significant applications, such as its use as a coating for reactor cores due to its resistance to corrosion at high temperatures. The importance of its versatility makes it essential to achieve increasingly accurate results in the study of its atomic structure and, consequently, its intrinsic properties. In this research, a computational simulation study was conducted on the electrical and thermodynamic properties of ZrN thin films (produced by plasma sputtering at β0°C and 500°C) using Density Functional Theory (DFT). The analyses were based on results obtained through X-ray Diffraction (XRD) of these films. Rietveld refinement of the XRD data for each film was performed to determine the lattice parameters. Subsequently, the face-centered cubic (FCC) crystal structure of ZrN was modified using the Encifer software. The optimization of the structure was carried out in Quantum ESPRESSO, where electronic properties (band structure and total and partial density of states) and thermodynamic properties (entropy, enthalpy, Gibbs free energy, and Debye temperature) were calculated