Ab initio Modelling of Electronic Structure and Mechanical Properties of Substoichiometric TiC$_x$

Plyushchay, I. V.; Tsaregrads’ka, T. L.; Plyushchay, O. I.

doi:10.15407/mfint.40.08.1113

Cited by 2 publications

(1 citation statement)

References 14 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It is the results obtained for substoichiometric TiC 𝑋 that should be compared with the experimental ones. Therefore, we firstly studied the behavior of the Ti12C12 and Ti12C11 supercells corresponding to TiC and substoichiometric TiC 0.92 , respectively [11]. By linearly approximating the pressure dependences on the supercell volume 𝑉 (Fig.…”

Section: Elastic Propertiesmentioning

confidence: 99%

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

2020

View full text Add to dashboard Cite

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.

show abstract

Section: Elastic Propertiesmentioning

confidence: 99%

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

2020

View full text Add to dashboard Cite

show abstract

$Ab initio$ Modelling of Electronic Structure Features of TiC–TiB$_2$ Composite

Plyushchay¹,

Gorkavenko²,

Tsaregradskaya³

et al. 2021

Metallofiz. Noveishie Tekhnol.

Self Cite

View full text Add to dashboard Cite

Методом функцiонала густини в узагальненому ґрадiєнтному наближенні за допомогою пакета програм ABINIT проведено моделювання електронних та пружних властивостей систем, що складають композит TiC-TiB 2 . Виконано аналіз електронних спектрів дибориду титану, карбіду титану та побудованої надкомірки композиту TiC-TiB 2 . Встановлено, що основною особливістю електронної структури досліджених систем є розташування рівня Фермі у локальному мінімумі енергетичної залежності густини електронних станів, що формується переважно 3d-електронними станами атомів Титану. Показано, що незначна дифузія атомів Карбону та Бору в композиті TiC-TiB 2 не призводить до кардинальних змін електронної структури композиту. Розрахований модуль всебічного стиснення надкомірки композиту TiC-TiB 2 практично не відрізняється від такого для TiB 2 .

show abstract

Ab initio Modelling of Electronic Structure and Mechanical Properties of Substoichiometric TiC$_x$

Cited by 2 publications

References 14 publications

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

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

$Ab initio$ Modelling of Electronic Structure Features of TiC–TiB$_2$ Composite

Contact Info

Product

Resources

About