(Color online) Crystal structure of the AlSc2.
(Color online) Pressure dependence of the relative unit cell lattice constants a/a0, c/c0, and V/V0, compared with GGA and LDA.
(Color online) Relative bond-length contractions at various pressures.
(Color online) Calculated pressure dependence of the elastic constants of AlSc2 for (a) GGA and (b) LDA.
(Color online) Pressure dependence of bulk modulus B, shear modulus G, and Young’s modulus E of AlSc2.
(Color online) Pressure dependence of the ratio of shear modulus to bulk modulus B/G, Poisson’s ratio ν and microhardness parameter H.
(Color online) Band structures along the principal high-symmetry directions in the Brillouin zone for AlSc2: (a) GGA and (b) LDA.
(Color online) The density of states of AlSc2 for GGA calculation: (a) at zero pressure and (b) at different pressure.
(Color online) Pressure dependence of Fermi level N(EF) of AlSc2 by GGA and LDA calculations.
(Color online) Total phonon DOS and partial phonon DOS of constituent elements per atom for the AlSc2 compound.
(Color online) Temperature dependence of (a) internal energy, (b) free energy, (c) entropy, and (d) heat capacity for AlSc2 compound at 0, 20, and 40 GPa.
Summary of calculated structural parameters, bulk modulus B0 (unit in GPa) and its pressure derivative B0′ for AlSc2 at zero pressure, compared with available previous experimental and theoretical results.
Calculated elastic constants Cij (in GPa) of AlSc2 compound.
Pressure dependence of Zener anisotropy factor A and linear compressibility coefficients kc/ka of AlSc2 compound for GGA and LDA calculations.
The elastic modulus (in GPa) and Poisson’s ratio for AlSc2 compound using Voigt, Reuss, and Hill’s approximations.
The density ρ, transverse vt, longitudinal vl, and average elastic velocities vm and Debye temperature ΘD of AlSc2 compound at various pressures, which are calculated from elastic constants.
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