Fermi surface of al3ti, alti and alti3 intermetallic compounds

Abstract

Intermetallic compounds are alloys with an ordered crystalline structure. Previous research has shown that some compounds of the aluminum-titanium system possess excellent properties at high temperatures, and can be used to replace materials currently used in the automotive, aeronautical, and aerospace industries, among others. On the other hand, properties such as the Fermi surface of the aluminum-titanium system intermetallics have been little studied; for this reason, an ab-initio study of the Fermi surface of the Al3Ti, AlTi and AlTi3 intermetallic compounds was carried out. To carry out this work, the software WIEN 97 was used, which is based on the density functional theory (DFT) taking the FPLAPW method (Full Potential Linearized Plane Waves) to perform electronic structure calculations of crystalline systems, and with it, the Fermi energy and associated kf vectors were found, which allow building the Fermi surface. The calculation shows that for Al3Ti there are three bands that cross the Fermi level, for AlTi five bands were obtained and for AlTi3 two bands. No previous reports of these surfaces were obtained, at least in the bibliographies consulted. It was verified that the number of bands that cross the level of Fermi is related to the concentrations of aluminum and titanium present in the intermetallic, presenting the intermetallic with greater concentration of titanium a semi-metallic behavior.