Static and vibrational properties of equiatomic Na-based binary alloys

Abstract

The computations of the static and vibrational properties of four equiatomic Na-based binary alloys viz. Na 0.5Li 0.5, Na 0.5K 0.5, Na 0.5Rb 0.5 and Na 0.5Cs 0.5, to second order in local model potential is discussed in terms of real-space sum of Born von Karman central force constants. The local field correlation functions due to Hartree (H), Ichimaru–Utsumi (IU) and Sarkar et al. (S) are used to investigate the influence of the screening effects on the aforesaid properties. Results for the lattice constants C 11, C 12, C 44, C 12– C 44, C 12/ C 44 and bulk modulus B obtained using the H-local field correction function have higher values in comparison with the results obtained for the same properties using IU- and S-local field correction functions. The results for the Shear modulus ( C′), deviation from Cauchy's relation, Poisson's ratio σ, Young modulus Y, propagation velocity of elastic waves, phonon dispersion curves and degree of anisotropy A are highly appreciable for the four equiatomic Na-based binary alloys.