Estudio de materiales para la formacion de aleaciones de alta entropia utilizables en el almacenamiento de hidrogeno

Abstract

In this degree work, a theoretical computational study on high entropy alloys (HEAs) was carried out. Two specific alloys were chosen for study, AlCoCrFeNi and TiVZrNbHf. The study was based on the parameters deduced from the Hume-Rothery rules, thermodynamics and the configurational (or mixing) elastic energy. The enthalpy of formation was studied as a contribution due to the configurational elastic energy, with the objective of being able to know which are the chemical elements and their respective molar proportions, in such a way that the formation of HEAs and the storage of hydrogen are favoured. To achieve this, a FORTRAN90 program was developed, which allowed a wide variety of results that are generally in agreement with the theoretical-experimental literature. In general, it was found that the approximation that exists by considering that the HEAs are elastically isotropic is correct, where it was assumed that there is an equivalent average Bulk Modulus for each atomic species.