Abstract
We present a systematic study of the structural, elastic, and electronic properties of TM3In(TM = Pd and Pt) intermetallic compounds using density functional theory via a full-potential linearized augmented plane wave approach in the context of the Perdew–Burke–Ernzerhof generalized gradient approximation. We investigate the elastic constants, partial and total density of states (DOS), and charge density. Our structural study shows that the compounds have a cubic crystal with space group Pm-3m in phase I. In addition, we have calculated the formation energy and the DOS at the Fermi level [N(Ef)]. The results indicate that Pd3In is more stable than Pt3In.
Highlights
During the last 30 years, researchers have paid great attention to intermetallic compounds and their alloys, because of their unique and important properties and applications.1–3 Intermetallic compounds have many chemical formulas, like AB, AB2, AB3, and A2B7, where at least B must be a transition metal, and A is possibly a metal or transition metal.1In our previous studies, we have used the ab initio methods to present the physical properties of the intermetallic compounds known as Laves, having the formula AB2, and the intermetallic compounds, having the AB and AB3 formulas
We present a systematic study of the structural, elastic, and electronic properties of TM3In(TM = Pd and Pt) intermetallic compounds using density functional theory via a full-potential linearized augmented plane wave approach in the context of the Perdew–Burke– Ernzerhof generalized gradient approximation
We investigate the elastic constants, partial and total density of states (DOS), and charge density
Summary
During the last 30 years, researchers have paid great attention to intermetallic compounds and their alloys, because of their unique and important properties and applications. Intermetallic compounds (which contain only two types of atoms) have many chemical formulas, like AB, AB2, AB3, and A2B7, where at least B must be a transition metal, and A is possibly a metal or transition metal.. Huang and Chang used transmission electron microscopy, xray diffraction, and differential scanning calorimetry methods to study the Pd3In compound and its phase transition.. Boulechfar et al presented the structural, mechanical, electronic, and thermodynamic properties of the A3B (A = Pd and Pt, B = Sc and Y) intermetallic compounds.9,10 They used the FullPotential Linearized Augmented Plane Wave (FP-LAPW) method to calculate the total energy performed for L12 and D024 structures; the calculated formation enthalpies and the cohesive energies reveal. In this manuscript, we investigate the structure of Pd3In and Pt3In intermetallic compounds in two phases with special emphasis on the physical properties of the stable phase. That the L12 structure is more stable than the D024 one. With the success of density functional theory (DFT), ab initio calculations provide state of the art methods to study many of the physical properties of condensed materials.
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