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Theoretical investigation of elastic constants and related properties of compressed PbO2

  • Farida Bounab
  • Nadir BouarissaEmail author
  • Abdallah Merrouche
  • Abdelfateh Benmakhlouf
  • Salah Daoud
  • Nacer-Eddine Chelali
Article

Abstract

This work aims to study the structural and elastic properties of tetragonal lead dioxide (β-PbO2) material using first-principles calculations. Features such as lattice parameters, bulk modulus and its first pressure derivative, elastic constants, mechanical parameters, sound velocities, Debye temperature and melting temperature have been investigated, and their dependence on pressure in the range 0–1 GPa has been analyzed and discussed. Upon compression, the stiffness of the material of interest is found to become larger as compared to that at zero pressure. Moreover, its tetragonal structure fulfills the mechanical stability criteria in all studied pressure range. Besides, the analysis of Pugh’s ratio shows that PbO2 behaves in a ductile manner.

Keywords

Lead dioxide (PbO2) material Structural properties Elastic properties Pressure Mechanical stability 

Notes

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  • Farida Bounab
    • 1
  • Nadir Bouarissa
    • 2
    Email author
  • Abdallah Merrouche
    • 3
  • Abdelfateh Benmakhlouf
    • 4
  • Salah Daoud
    • 5
  • Nacer-Eddine Chelali
    • 5
  1. 1.Faculté des Sciences et de la TechnologieUniversité Mohamed Elbachir El Ibrahimi de Bordj Bou ArreridjBordj Bou ArreridjAlgeria
  2. 2.Laboratory of Materials Physics and its ApplicationsUniversity of M’silaM’silaAlgeria
  3. 3.Laboratoire des Matériaux inorganiquesUniversité de M’silaM’silaAlgeria
  4. 4.Department of Mechanical Engineering, Faculty of TechnologyUniversity of Amar Telidji-LaghouatLaghouatAlgeria
  5. 5.Laboratoire Matériaux et Systèmes Electroniques (LMSE)Université Mohamed Elbachir El Ibrahimi de Bordj Bou ArreridjBordj Bou ArreridjAlgeria

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