Elastic Properties of Alpha- and Beta-phases of Li3N

A.K.M. A Islam, M. A. Hossain, F. N. Islam
2009 Journal of Scientific Research  
Investigations of elastic properties of Li 3 N in both αand β-phases have been made by firstprinciples methods (HF-LCAO, DFT as implemented in CRYSTAL98 and in CASTEP). The theoretical equation of state of the β-phase (D 4 6h structure) produced by our totalenergy calculations is compared with the experimental EOS. Five independent elastic constants are calculated for the first time for both the phases. These are compared with the available four elastic constants of α-Li 3 N estimated from the
more » ... estimated from the slopes of the acoustic branches in the long wavelength region of the measured phonon dispersion curves. The aggregate elastic moduli (B, G, E), the Poisson's ratio ( ) and the Debye temperature Θ D as a function of pressure are also calculated and the results discussed.
doi:10.3329/jsr.v1i2.1763 fatcat:jtkpzue3ubgrhpzt6o5erw4nu4