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Theoretical simulations of the structural stabilities, elastic, thermodynamic and electronic properties of Pt 3 Sc and Pt 3 Y compounds

Authors :
Y. Khenioui
R. Boulechfar
Mohammed Abu-Jafar
S. Drablia
H. Meradji
S. Ghemid
Rabah Khenata
S. Bin Omran
Source :
Solid State Communications. 273:23-29
Publication Year :
2018
Publisher :
Elsevier BV, 2018.

Abstract

Ab-initio calculations based on density functional theory have been performed to study the structural, electronic, thermodynamic and mechanical properties of intermetallic compounds Pt3Sc and Pt3Y using the full-potential linearized augmented plane wave(FP-LAPW) method. The total energy calculations performed for L12, D022 and D024 structures confirm the experimental phase stability. Using the generalized gradient approximation (GGA), the values of enthalpies formation are −1.23 eV/atom and −1.18 eV/atom for Pt3Sc and Pt3Y, respectively. The densities of states (DOS) spectra show the existence of a pseudo-gap at the Fermi level for both compounds which indicate the strong spd hybridization and directing covalent bonding. Furthermore, the density of states at the Fermi level N(EF), the electronic specific heat coefficient (γele) and the number of bonding electrons per atom are predicted in addition to the elastic constants (C11, C12 and C44). The shear modulus (GH), Young's modulus (E), Poisson's ratio (ν), anisotropy factor (A), ratio of B/GH and Cauchy pressure (C12–C44) are also estimated. These parameters show that the Pt3Sc and Pt3Y are ductile compounds. The thermodynamic properties were calculated using the quasi-harmonic Debye model to account for their lattice vibrations. In addition, the influence of the temperature and pressure was analyzed on the heat capacities (Cp and Cv), thermal expansion coefficient (α), Debye temperature (θD) and Gruneisen parameter (γ).

Details

ISSN :
00381098
Volume :
273
Database :
OpenAIRE
Journal :
Solid State Communications
Accession number :
edsair.doi...........8b9750f89ee6b934760dac0c90f37701
Full Text :
https://doi.org/10.1016/j.ssc.2018.02.005