Ab-initio study on physical properties of intermetallic LiPb compound


Durukan İ. , ÇİFTCİ Y.

Journal of Computational Science, vol.54, 2021 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 54
  • Publication Date: 2021
  • Doi Number: 10.1016/j.jocs.2021.101428
  • Title of Journal : Journal of Computational Science
  • Keywords: DFT, Thermodynamic properties, Metallicity, Anisotropy, Intermetallic, TOTAL-ENERGY CALCULATIONS, THERMODYNAMIC PROPERTIES, MOLECULAR-DYNAMICS, ELASTIC-CONSTANTS, 1ST PRINCIPLES, ELECTRONIC-STRUCTURE, THERMAL-PROPERTIES, PB, LITHIUM, LEAD

Abstract

© 2021 Elsevier B.V.In our work, some theoretical calculations of LiPb compound in B2 structure have been analyzed using Vienna ab initio simulation package (VASP). The ground state properties are revealed by fitting the calculated total energy-atomic volume to the Murnaghan equation. The studied compound is stable both thermodynamically and dynamically due to the formation of energy and its positive vibration frequencies. This compound shows ductile and soft property from calculated second-order elastic constants. By evaluating the electronic properties, the absence of band gap highlighted the metallic property of the compound. Finally the effects of pressure and temperature on thermodynamic properties were explained in detail.