Boron Impurity Effect on the Structural, Elastic, and Electronic Properties of Titanium Carbide
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.
The Physics and Chemistry of Carbides, Nitrides and Borides. Edited by R. Freer (Springer, 1989).
C. Cui, B. Hu, L. Zhao, S. Liu. Titanium alloy production technology, market prospects and industry development. Mater. Design 32, 1684 (2011). https://doi.org/10.1016/j.matdes.2010.09.011
D. Vallauri, I.C. Adrian, A. Chrysanthou. TiC-TiB2 composites: A review of phase relationships, processing and properties. J. Eur. Ceram. Soc. 28, 1697 (2008). https://doi.org/10.1016/j.jeurceramsoc.2007.11.011
X. Gonzea, B. Amadond, P.-M. Anglade et al. ABINIT: First-principles approach to material and nanosystem properties. Comput. Phys. Com. 180, 2582 (2009). https://doi.org/10.1016/j.cpc.2009.07.007
J.P. Perdew, K. Burke, M. Ernzerhof. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996). https://doi.org/10.1103/PhysRevLett.77.3865
T.V. Gorkavenko, I.V. Plyushchay, O.I. Plyushchay. Ab initio modeling of boron impurities influence on electronic structure of titanium carbide. J. Nano-Electron. Phys. 10, 06018 (2018). https://doi.org/10.21272/jnep.10(6).06018
I.V. Plyushchay, T.V. Gorkavenko, O.I. Plyushchay. Ab initio modeling of boron impurities influence on the electronic and atomic structure of titanium carbide. J. Nano-Electron. Phys. 11, 04034 (2019). https://doi.org/10.21272/jnep.11(4).04034
H.W. Hugosson, P. Korzhavyi, U. Jansson et al. Phase stabilities and structural relaxations in substoichiometric TiC1−x. Phys. Rev. B 63, 165116 (2001). https://doi.org/10.1103/PhysRevB.63.165116
R. Chang, L.J. Graham. Low-temperature elastic properties of ZrC and TiC. J. Appl. Phys. 37, 3778 (1966). https://doi.org/10.1063/1.1707923
I.V. Plyushchay, T.L. Tsaregradska, O.I. Plyushchay. Ab initio modelling of electronic structure and mechanical properties of substoichiometric TiCx. Metallofiz. Noveish. Tekhnol. 40, 1113 (2018) (in Russian). https://doi.org/10.15407/mfint.40.08.1113
O. Popov, V. Vishnyakov, S. Chornobuk et al. Mechanisms of TiB2 and graphite nucleation during TiC-B4C high temperature interaction. Ceram. Internat. 45, 16740 (2019). https://doi.org/10.1016/j.ceramint.2019.05.209