The Lattice Dynamics and The Elastic Behaviour of fcc and bcc Ba

Authors: YASEMİN ÖZTEKİN ÇİFTÇİ, KEMAL ÇOLAKOĞLU

Abstract: The two-body pairwise E.G.E.P. (Extended Generalized Exponantial Potential) type Morse potential and volume dependent energy are assumed to represent the total energy of the Ba crystal. The parametrized potential is used to calculate the second- and third-order elastic constants C_{ij} and C_{ijk}, pressure derivatives of bulk moduli and Grüneisen parameter \gamma . The phonon frequencies are also computed and plotted. The obtained results are compared with available experimental data and, in general, the agreement is good.

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