Quantum-mechanical calculations of elastic and thermal properties of C14 Fe6Nb4Al2 Laves phase

Compounds with structures of the Laves phase, which are precipitated in the matrix of steels or superalloys at high temperatures, are usually considered useful strengthening phases, whose elastic and thermal properties are of considerable interest. In our work, the coefficients of the elastic tensor of the C14 Fe6Nb4Al2 Laves phase were calculated. The calculations were obtained using the density functional theory (DFT). The elastic characteristics, namely the bulk modulus of elasticity, shear moduli, Young’s modulus and Poisson’s ratio, and the thermal properties like sound wave velocities and Debye temperature, were obtained. The factors influencing the anisotropy of the elastic properties of Fe6Nb4Al2 were calculated.