Boron Impurity Effect on the Structural, Elastic, and Electronic Properties of Titanium Carbide

  • I. V. Plyushchay Taras Shevchenko National University of Kyiv
  • T. V. Gorkavenko Taras Shevchenko National University of Kyiv
  • O. I. Plyushchay G.V. Kurdyumov Institute for Metal Physics, National Academy of Sciences of Ukraine
Keywords: titanium carbide, boron impurity, atomic structure, elastic properties, electronic structure

Abstract

Atomic, structural, and elastic properties of titanium carbide with the boron impurity have been studied in the framework of the density functional theory in the general gradient approximation, by using the software ABINIT. The calculations of the total energy of a TiC supercell with boron impurity atoms showed that the latter do not tend to form clusters in titanium carbide. The equilibrium distances between the adjacent planes of titanium atoms were found to increase in the presence of the boron impurity. The electronic spectra of TiC supercells with various numbers and positions of boron impurity atoms are analyzed. The presence of boron impurity atoms is found to result in the appearance of a subband of their electron states, which is located between the local electronic spectra of the 2s and 2p carbon states by about 0.24 Hartree below the Fermi level. The coordination positions of boron impurity atoms affect only the shape and half-width of their electronic subband. An insignificant increase in the electron density of states just below the Fermi level also takes place. The bulk modulus of a titanium carbide supercell with boron impurity atoms is calculated and analyzed.

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Published
2020-06-09
How to Cite
Plyushchay, I., Gorkavenko, T., & Plyushchay, O. (2020). Boron Impurity Effect on the Structural, Elastic, and Electronic Properties of Titanium Carbide. Ukrainian Journal of Physics, 65(6), 542. https://doi.org/10.15407/ujpe65.6.542
Section
Structure of materials