Speaker
Description
The full-potential linearized augmented plane wave (FP-LAPW) method has been employed within the generalized gradient approximation (GGA) to investigate the structural and thermo-elastic properties of some rare earth intermetallics such as YAg, YCu, HoCu, LaAg, LaZn, ErCu, ErAg, ErAu, DyCu, NdAg, LaCd, YIn, and LaMg compounds. The calculated ground state properties such as lattice constants, bulk modulus and elastic constants agree well with the experiment. For HoCu and LaZn compounds, the thermodynamic properties are predicted [1, 2] via the quasi-harmonic Debye model, using to predict the low-temperature behavior of the crystal. For the first time, the numerical estimation of the thermal properties is performed for these compounds and still awaits experimental confirmations. In addition, the chemical bonding of these compounds has been investigated in the light of topological analysis approach based on the theory of atoms in molecules (AIM). The relationship between several thermo-physical and mechanical properties were discussed, and analyzed with data mining techniques. The obtained results confirm that this B2-type of rare-earth intermetallic compounds have very interesting mechanical and thermal properties for structural applications.
