Structural, Electronic, Thermal and Elastic Properties of Ductile PdSc and PtSc Intermetallic Compounds

Abstract

The ab-initio calculations were performed to investigate structural, electronic, thermal and elastic properties of the binary ductile intermetallic compounds PdSc and PtSc with B₂ (CsCl-type) structure using full potential linear augmented plane wave method (FP-LAPW) on the basis of density functional theory (DFT).The generalized gradient approximation (PBE-GGA and WC-GGA) is applied for PdSc and PtSc. The calculated equilibrium properties such as lattice constant (a₀), bulk modulus (B) and its first derivative (B') are in better agreement with experimental and theoretical results. The elastic constants (C₁₁, C₁₂ and C₄₄) of these compounds are reported first time. The value of B/G_H ratio for both the compounds are larger than 1.75, indicating the ductile manner of these materials. From density of states and Band structure, it is observed that these intermetallic compounds are metallic in nature. We report first time mechanical and thermal properties which are predicted from the calculated values of elastic constants.

Keywords: Intermetallic compounds, Ab-initio calculations, Thermal properties, Mechanical properties, Density of states, Ductility