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(E_F), the electronic specific heat coefficient (γ_ele) and the number of bonding electrons per atom are predicted in addition to the elastic constants (C₁₁, C₁₂ and C₄₄). The shear modulus (G_H), Young's modulus (E), Poisson's ratio (ν), anisotropy factor (A), ratio of B/G_H 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 (C_p and C_v), thermal expansion coefficient (α), Debye temperature (θ_D) and Grüneisen parameter (γ). © 2018

العنوان

Solid State Communications

الناشر

Elsevier Ltd

بلد الناشر

هولندا

Indexing

Thomson Reuters

معامل التأثير

1,554

نوع المنشور

مطبوع فقط

المجلد

273

السنة

2018

الصفحات

23-29