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Title: FP-LAPW based investigation of structural, electronic and mechanical properties of CePb{sub 3} intermetallic compound

A theoretical study of structural, electronic, elastic and mechanical properties of CePb{sub 3} intermetallic compound has been investigated systematically using first principles density functional theory. The calculations are carried out within the three different forms of generalized gradient approximation (GGA) and LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a{sub 0}), 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 three independent second order elastic constants (C{sub 11}, C{sub 12} and C{sub 44}), 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 (C{sub 11}-C{sub 12}). 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 (v{sub m}), density (ρ) and Debye temperature (θ{sub D}) of this compound are also estimated from the elastic constants.
Authors:
;  [1] ;  [2] ;  [3]
  1. Department of Physics, Government M. L. B. Girls P. G. Autonomous College, Bhopal 462002 (India)
  2. Department of Physics, National Defence Academy, Pune 411023 (India)
  3. Department of Physics, Barkatullah University, Bhopal 462026 (India)
Publication Date:
OSTI Identifier:
22488863
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1675; Journal Issue: 1; Conference: AMRP-2015: 4. national conference on advanced materials and radiation physics, Longowal (India), 13-14 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ANISOTROPY; CERIUM ALLOYS; CORRELATIONS; DEBYE TEMPERATURE; DENSITY; DENSITY FUNCTIONAL METHOD; DUCTILITY; GROUND STATES; INTERMETALLIC COMPOUNDS; LATTICE PARAMETERS; LEAD BASE ALLOYS; POISSON RATIO; SHEAR; SHEAR PROPERTIES; SOUND WAVES; VELOCITY; YOUNG MODULUS