Changing of the structural, electronic and mechanical properties of lithium boron carbide (LiBC) with pressure


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AYDIN S.

JOURNAL OF THE FACULTY OF ENGINEERING AND ARCHITECTURE OF GAZI UNIVERSITY, vol.33, no.1, pp.1-12, 2018 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 33 Issue: 1
  • Publication Date: 2018
  • Doi Number: 10.17341/gazimmfd.406775
  • Title of Journal : JOURNAL OF THE FACULTY OF ENGINEERING AND ARCHITECTURE OF GAZI UNIVERSITY
  • Page Numbers: pp.1-12

Abstract

The structural, electronic, mechanical and dynamic properties of lithium boron carbide (LiBC) under hydrostatic pressure have been investigated by performing first-principles plane wave density functional theory calculations. It is shown from calculated lattice parameters, c lattice parameter is more sensitive to pressure than a lattice parameter. Furthermore, deviations of the single-crystal elastic constants and related mechanical properties such as bulk, shear and Young's moduli with pressure are studied. It is appeared from detailed density of states and band structures that how does energy gap change with pressure. Combining the results of Mulliken bond population and atomic charge analysis with information acquired from partial density of states curves, binding nature of the crystal is investigated in detail. Furthermore, it is studied how to change length of interlayer and intralayer bonds versus pressure. And, calculated results are compared with experimental and other theoretical data.