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- Title
Ab initio prediction of the structural, electronic, elastic and thermodynamic properties of the tetragonal ternary intermetallics XCuSi (X = Ca, Sr).
- Authors
Reffas, Mounir; Bouhemadou, Abdelmadjid; Haddadi, Khelifa; Bin-Omran, Saad; Louail, Layachi
- Abstract
Structural parameters, electronic structure, elastic constants and thermodynamic properties of the tetragonal ternary intermetallics CaCuSi and SrCuSi are investigated theoretically for the first time using the plane-wave ultra-soft pseudopotential method based on the density functional theory. The calculated equilibrium structural parameters agree well with the existing experimental data. Pressure dependence of the structural parameters is also explored. Analysis of the band structure, total and site-projected l-decomposed densities of states and valence charge distributions reveals the conducting character of both considered materials with a mixture of ionic-covalent chemical bonding character. Pressure dependences of the single-crystal elastic constants C for CaCuSi and SrCuSi are explored. The elastic wave velocities propagating along the principal crystallographic directions are numerically estimated. The elastic anisotropy is estimated and further illustrated by 3D-direction-dependent of the Young's modulus. A set of some macroscopic elastic moduli, including the bulk, Young's and shear moduli, Poisson's coefficient, average elastic wave velocities and Debye temperature, were calculated for polycrystalline CaCuSi and SrCuSi from the C via the Voigt-Reuss-Hill approximations. Through the quasiharmonic Debye model, which takes into account the phonon effects, the temperature and pressure dependencies of the bulk modulus, unit cell volume, volume thermal expansion coefficient, Debye temperature and volume constant and pressure constant heat capacities of CaCuSi and SrCuSi are explored systematically in the ranges of 0-40 GPa and 0-1400 K.
- Subjects
INTERMETALLIC compounds; SILICON compounds; AB initio quantum chemistry methods; ELECTRONIC structure; THERMODYNAMICS; ELASTIC constants
- Publication
European Physical Journal B: Condensed Matter, 2014, Vol 87, Issue 12, p1
- ISSN
1434-6028
- Publication type
Article
- DOI
10.1140/epjb/e2014-50526-1