we have calculated the phonon frequencies of kc1 along symmetry directions using an approach which is a combination of the frozen phonon and force constants methods. we also calculated griineisen parameters for all modes at x and l points in the brillouin zone. finally, the slope of acoustic dispersion curves around zone center were used to calculate the three independent elastic coefficients c...

The bulk modulus is a fundamental elastic property that quantifies material’s resistance to changing volume and critical in loading situations where significant hydrostatic stresses develop. Rubbery polymer networks represent class of nearly incompressible materials whose orders magnitude larger than the tensile modulus. current physical understanding suggests it insensitive structural features...

A theoretical study on structural, electronic and elastic properties of cubic ScIn3 intermetallic, which crystallizes in AuCu3 structure, have been investigate during full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory. The generalized gradient approximation and local density approximation is used for exchange-correlation (XC) potent...

The first-principle calculations were performed to investigate the structural, mechanical, electronic and thermal properties of the binary ductile intermetallic compound CeAg with B2 (CsCl) structure. The calculated value of lattice constant a0 for CeAg with generalized gradient approximation is 3.713 Å, which is in better agreement with experimental data than local spin density approximation. ...