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26.680  Articles
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This study reports for the first time the theoretical prediction of structural, electronic, elastic and optical properties of cubic BaLiCl3, BaLiBr3, and BaLiI3 perovskites. The corresponding properties of the well-known BaLiF3 are also theoretically inve... see more

The Density Functional Theory (DFT) with an approximation of generalised gradient is used for the study of elastic, thermodynamic and transport properties and for that of structural stability of ternary Half-Heuslers compounds X(X=Co, Rh and Ir)MnAs. This... see more

In modeling the hydraulic fracking program for unconventional reservoir shales, information about elasticity rock properties is needed, namely Young's Modulus and Poisson's ratio as the basis for determining the formation depth interval with high brittlen... see more

We present the temperature dependent elastic and ultrasonic properties of sodium borohydride. The second and third order elastic constants of NaBH4 have been computed in the temperature range 0-300K using Coulomb and Born-Mayer potential. The sodium boroh... see more

In the paper the prediction of the elastic Young modulus of single-walled carbon nanotubes (CNTs) and the elastic properties of composites reinforced by straight or wavy CNTs is presented. The properties are evaluated by numerical methods. Nanotubes are m... see more

The phonon dispersion curves for bulk metallic glasses (BMGs) Pd40Ni10Cu30P20 and Pd64Ni16P20 are computed for the longitudinal and transverse phonon frequencies using the simple model given by Bhatia and Singh. Different dielectric screening functions ar... see more

Here in, we have investigated electronic, optical, elastic and magnetic properties of Co2VZ (Z= As, B, In, Sb) full Heusler compounds by using two different computational methods. One is full potential linearized augmented plane wave (FP-LAPW) method as i... see more

Ab initio calculations have been performed by the linearized augmented plane wave (LAPW) method as implemented in the WIEN2K code within the density functional theory to obtain the structural, electronic and optical properties of ZnSnP2 in the body center... see more

The ZE10 magnesium alloy with the rare-earth metal additives, which contribute to a better forming of the alloy, was used as studied material. The ZE10 magnesium alloy with the rare-earth metal additives, which contribute to a better forming of the alloy,... see more

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