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Ab initio investigation of structural, electronic, mechanical, and thermodynamic properties of AlSc2 intermetallic compound under pressure
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10.1063/1.3622340
/content/aip/journal/jap/110/3/10.1063/1.3622340
http://aip.metastore.ingenta.com/content/aip/journal/jap/110/3/10.1063/1.3622340

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Crystal structure of the AlSc2.

Image of FIG. 2.
FIG. 2.

(Color online) Pressure dependence of the relative unit cell lattice constants a/a0, c/c0, and V/V0, compared with GGA and LDA.

Image of FIG. 3.
FIG. 3.

(Color online) Relative bond-length contractions at various pressures.

Image of FIG. 4.
FIG. 4.

(Color online) Calculated pressure dependence of the elastic constants of AlSc2 for (a) GGA and (b) LDA.

Image of FIG. 5.
FIG. 5.

(Color online) Pressure dependence of bulk modulus B, shear modulus G, and Young’s modulus E of AlSc2.

Image of FIG. 6.
FIG. 6.

(Color online) Pressure dependence of the ratio of shear modulus to bulk modulus B/G, Poisson’s ratio ν and microhardness parameter H.

Image of FIG. 7.
FIG. 7.

(Color online) Band structures along the principal high-symmetry directions in the Brillouin zone for AlSc2: (a) GGA and (b) LDA.

Image of FIG. 8.
FIG. 8.

(Color online) The density of states of AlSc2 for GGA calculation: (a) at zero pressure and (b) at different pressure.

Image of FIG. 9.
FIG. 9.

(Color online) Pressure dependence of Fermi level N(EF) of AlSc2 by GGA and LDA calculations.

Image of FIG. 10.
FIG. 10.

(Color online) Total phonon DOS and partial phonon DOS of constituent elements per atom for the AlSc2 compound.

Image of FIG. 11.
FIG. 11.

(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.

Tables

Generic image for table
Table I.

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.

Generic image for table
Table II.

Calculated elastic constants Cij (in GPa) of AlSc2 compound.

Generic image for table
Table III.

Pressure dependence of Zener anisotropy factor A and linear compressibility coefficients kc/ka of AlSc2 compound for GGA and LDA calculations.

Generic image for table
Table IV.

The elastic modulus (in GPa) and Poisson’s ratio for AlSc2 compound using Voigt, Reuss, and Hill’s approximations.

Generic image for table
Table V.

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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/content/aip/journal/jap/110/3/10.1063/1.3622340
2011-08-11
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio investigation of structural, electronic, mechanical, and thermodynamic properties of AlSc2 intermetallic compound under pressure
http://aip.metastore.ingenta.com/content/aip/journal/jap/110/3/10.1063/1.3622340
10.1063/1.3622340
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