Theoretical study of structural, electronic, and thermal properties of Cr2(Zr,Nb) Laves alloys

The full-potential linearized augmented plane waves (FP-LAPW) method using the generalized gradient approximation within the framework of density functional theory is applied to the study of the lattice parameters, bulk modulii, and densities of states of Cr2Zr, Cr2Nb, and their Cr2Zr1 − xNbx ternary alloys having the C15-Laves structure. The quasi-harmonic Debye model, using a set of total energy versus molar volume obtained with the FP-LAPW method, is applied to the study of the thermal and vibrational effects. The temperature effect on the structural parameters, thermal expansions, heat capacities, Grüneisen parameters, and Debye temperatures are determined from the non-equilibrium Gibbs functions and compared to available data.