A FP-LAPW Study of Structural, Electronic, Elastic and Mechanical Properties of CePd3 Intermetallic Compound

A theoretical study of structural, electronic, elastic and mechanical properties of CePd3 intermetallic compound has been investigated systematically using first principles density functional theory. The calculations are carried out within LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B′) are calculated and obtained lattice parameter of this compound shows well agreement with the experimental results. We have calculated the elastic constants (C11, C12 and C44), which has not been calculated and measured yet. From energy dispersion curves, it is found that the studied compound is metallic in nature. Ductility of this compound is analyzed using Pugh’s criteria and Cauchy’s pressure (C11- C12). The mechanical properties such as Young’s modulus, shear modulus, anisotropic ratio, Poison’s ratio have been calculated for the first time using the Voigt–Reuss–Hill (VRH) averaging scheme. The average sound velocities (vm), density (ρ) and Debye temperature (θD) of this compound are also estimated from the elastic constants. Keywords: Pugh’scriteria; Density functional theory; Elastic constants; Ductility. 

Ab-initio Calculations of Structural, Electronic, Elastic and Mechanical Properties of REIn3 and RETl3 (RE= Yb & Lu) Intermetallic Compounds

A theoretical study of structural, electronic and elastic properties of REIn3 and RETl3 (RE = Yb & Lu) intermetallics have been investigated systematically using first principles density functional theory. The calculations are carried out using generalized gradient approximation (PBE-GGA) for the exchange correlation potential. The ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B′) are calculated which show well agreement with the experimental and other available theoretical results. We first time predict elastic constants for these compounds. From energy dispersion curves, it is found that these compounds are metallic in nature. Both of these compounds are found to be ductile in nature in accordance with Pugh’s criteria.. Keywords: Rare-earth; Density functional theory; Elastic constants

Structural, Electronic, Thermal, Mechanical and Elastic Properties of Rpd3 (R = La & Y) Compounds Based on Ab-initio Calculation

The structural, electronic, thermal, mechanical and elastic properties of cubic non magnetic RPd3 (R = La &Y) compounds which crystallize in the AuCu3 structure have been studied using ab-initio full potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT) using generalized gradient approximation (GGA) for exchange correlation potential. The ground states properties such as lattice parameter (a), bulk modulus (B) and pressure derivative (B') have been obtained using optimization method. The elastic properties such as Young’s modulus (E), Poisson’s ratio (?) and anisotropic ratio (A) and thermal are predicted for first time. The ductility of these compounds has been analyzed using Pugh criteria. Keywords: Ab-initio; Density functional theory; Elastic constants; Ductility. 

First Principles Study of Structural, Electronic, Elastic and Mechanical Properties of GdSn3 and YbSn3 Intermetallic Compounds

First principles study of structural, electronic, elastic and mechanical properties of ferromagnetic GdSn3 and non-magnetic YbSn3 rare-earth intermetallics, which crystallize in AuCu3-type structure, is performed using density functional theory based on full potential linearized augmented plane wave (FP-LAPW) method. The ground state calculations are carried out within PBE-GGA, PBE-sol GGA and LSDA approximations   for the exchange correlation potential. The calculated ground state properties such as lattice constants and bulk moduli agree well with the experiment as well as other theoretical results. We report elastic constants for these compounds for the first time. Both these compounds are found to be ductile in nature. The computed electronic band structures show metallic character. We also report mechanical properties of these compounds for the first time.    Keywords: Rare-earth; Density functional theory; Elastic constants

Collapsing shear-free perfect fluid spheres with heat flow

A global view is given upon the study of collapsing shear-free perfect fluid spheres with heat flow. We apply a compact formalism, which simplifies the isotropy condition and the condition for conformal flatness. This formalism also presents the simplest possible version of the main junction condition, demonstrated explicitly for conformally flat and geodesic solutions. It gives the right functions to disentangle this condition into well known differential equations like those of Abel, Riccati, Bernoulli and the linear one. It yields an alternative derivation of the general solution with functionally dependent metric components. We bring together the results for static and time- dependent models to describe six generating functions of the general solution to the isotropy equation. Their common features and relations between them are elucidated. A general formula for separable solutions is given, incorporating collapse to a black hole or to a naked singularity.Comment: 26 page

Electronic structure and high pressure phase transition in LaSb and CeSb

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