Theoretical investigations of the elastic constants in Laves phases

First-principles calculations of the elastic constants of Fe–Pt alloys

“…The calculated shear moduli G RVH are within AE18%, the Young's moduli are within AE17% and the Poisson's ratios within AE5% of the experimental values for the pure elements. These results are consistent with a comparative study [64], which found a 25% maximum difference between calculated and experimental B 0 and c 0 for different transition metals and Laves phases. The discrepancies between the experimental and calculated elastic constants should be attributed to some deficiencies of the GGA approximation.…”

In situ studies and modeling the fracture of Zircaloy-4

“…The shear modulus was computed from the Young's modulus and Poisson's ratio using properties of Zircaloy-4 and the Laves phase particles. Theoretical values of Laves phase properties were obtained from first-principles computations from the literature [34]. The parameters k and r y were determined from tensile data ( Table 4).…”

Theoretical study of the elastic constants of off-stoichiometric alloys

“…For the bulk modulus it is found that B is dominated by the antibonding states [23] or more quantitatively that B can be correlated to the electron density in the interstitional region I of the crystal [24]. In a previous paper of one of us [1] it is shown that B varies approximately linearly with I 5/3 for both metals and alloys. We have also calculated I for the metal-hydrogen system and Fig.…”

“…In a series of similar compounds, band structure methods can predict the correct trends in the elastic constants of the materials where the discrepancy between theory and experiment is about 15% for sp metals and alloys but distinctly larger for transition metals and alloys depending on the elastic constant under consideration [1].…”