Structural and thermoelastic properties of the B2-YX (X=Cu, Mg and Rh) intermetallic compounds

We have investigated the structural, elastic and thermal properties of intermetallic B2-YX (X=Cu, Mg and Rh) compounds using the full-potential augmented plane wave (FP-LAPW) method, within the generalized gradient approximation. The calculated structural parameters, the bulk modulus and its pressure derivative are in agreement with the available data. The independent elastic constants and their related properties satisfy the requirement of mechanical stability, indicating that our compounds could be stable. Thermal effects on some macroscopic properties of YCu, YMg and YRh are predicted using the quasi-harmonic Debye model in which the lattice vibrations are taken into account. For the first time, the numerical estimation of the thermal properties are performed for these compounds and still await experimental confirmations.