Wangsuo Xia

Pressure effects on structural, electronic, elastic and lattice dynamical properties of XSi2 (X=Cr, Mo, W) from first principles

First-principles calculations have been performed to study the structure, elastic and lattice dynamical properties of C40 XSi2 (X=Cr, Mo, W) under hydrostatic pressure. The obtained structural parameters are in line with existing experimental and theoretical data. The evolutions of fundamental bandgap energies, elastic moduli, IR absorption spectra with pressure have been investigated in detail. Our results indicate that the energy gaps of XSi2 (X=Cr, Mo, W) show different trends as the pressure increases. Larger BH/GH ratio and Poisson’s ratio are achieved with pressure, suggesting an improved ductility for XSi2 (X=Cr, Mo, W). Moreover, a large elastic anisotropy under pressure is exhibited in Young’s anisotropic factors. The infrared-active phonon frequencies exhibit substantial blueshifts under pressure.

Effects of hydrostatic pressure and biaxial strains on the elastic and electronic properties of t-C8B2N2

The effects of hydrostatic pressure and biaxial strains on the elastic and electronic properties of a superhard material t-C8B2N2 have been studied using first-principles calculations. The structure is proven to be mechanically and dynamically stable under the applied external forces. All the elastic constants (except C66) and elastic modulus increase (decrease) with increasing pressure and compressive (tensile) biaxial strain exx. A microscopic model is used to calculate the Vickers hardness of every single bond as well as the crystal. The hardness of t-C8B2N2 (64.7 GPa) exceeds that of c-BN (62 GPa) and increases obviously by employing pressure and compressive exx. Furthermore, the Debye temperature and anisotropy of sound velocities for t-C8B2N2 have been discussed. t-C8B2N2 undergoes an indirect to direct bandgap transition when exx > 2%; however, the indirect bandgap character of the material remains under pressure.The effects of hydrostatic pressure and biaxial strains on the elastic and electronic properties of a superhard material t-C8B2N2 have been studied using first-principles calculations. The structure is proven to be mechanically and dynamically stable under the applied external forces. All the elastic constants (except C66) and elastic modulus increase (decrease) with increasing pressure and compressive (tensile) biaxial strain exx. A microscopic model is used to calculate the Vickers hardness of every single bond as well as the crystal. The hardness of t-C8B2N2 (64.7 GPa) exceeds that of c-BN (62 GPa) and increases obviously by employing pressure and compressive exx. Furthermore, the Debye temperature and anisotropy of sound velocities for t-C8B2N2 have been discussed. t-C8B2N2 undergoes an indirect to direct bandgap transition when exx > 2%; however, the indirect bandgap character of the material remains under pressure.