Abstract:
Computational models based on density functional theory (DFT) are today considered valuable tools for the study of molecular electronic structure. Despite these notable features, it remains true that the exact density functional is unknown and approximations must be introduced. Current computational methods allow calculations of electronic and geometric structures relevant for studying diffusion. The central goal of modern electronic structure calculations is to find the ground state energy of electrons in molecules. The central goal of these calculations is to determine many basic properties of a molecule, such as bond lengths and angles, dissociation energies, and transition state barriers, for any configuration of the nuclei. This study aims to evaluate the accuracy of several density functionals, specifically TPSSTPSS, B3PW91, HSEH1PBE and PBE1PBE, evaluating the reliability of these functionals. The evaluation of these functionals will allow us to identify the most reliable approach to simulate the diffusion of boron in iron. In this way, selection is crucial for subsequent simulations and can provide valuable information about the diffusion process, ultimately aiding in the design and optimization of materials with desired properties.