화학공학소재연구정보센터
Journal of Materials Science, Vol.42, No.3, 935-940, 2007
Computation of phonon dynamics of Mg70Zn30 metallic glass
In the present paper, the computation of the phonon dynamics of binary Mg70Zn30 metallic glass is reported using the well-recognized model potential of Gajjar et al. The present study includes the phonon dispersion curves (PDC), elastic and thermodynamic properties such as longitudinal sound velocity upsilon(L), transverse sound velocity upsilon(T), Debye temperature theta(D), isothermal bulk modulus B (T), modulus of rigidity G, Poisson's ratio sigma and Young's modulus Y and specific heat capacity C-V of the glass. Three theoretical models given by Hubbard-Beeby (HB), Takeno-Goda (TG) and Bhatia-Singh (BS) are used to compute the PDC. Five local field correction functions proposed by Hartree (H), Taylor (T), Ichimaru-Utsumi (IU), Farid et al. (F) and Sarkar et al. (S) are employed for the first time to study the effect of exchange and correlation in the aforesaid properties. The pseudo-alloy-atom (PAA) model is applied for the first time instead of Vegard's Law.