Publication detail

Impact of d-states on transition metal impurity diffusion in TiN

NAYAK, G. HOLEC, D. ZELENÝ, M.

English title

Impact of d-states on transition metal impurity diffusion in TiN

Type

journal article in Web of Science

Language

en

Original abstract

In this work, we studied the energetics of diffusion-related quantities of transition-metal impurities in TiN, a prototype ceramic protective coating. We use ab-initio calculations to construct a database of impurity formation energies, vacancy-impurity binding energies, migration, and activation energies of 3d and selected 4d and 5d elements for the vacancy-mediated diffusion process. The obtained trends suggest that the trends in migration and activation energies are not fully anti-correlated with the size of the migration atom. We argue that this is caused by a strong impact of chemistry in terms of binding. We quantified this effect for selected cases using the density of electronic states, Crystal Orbital Hamiltonian Population analysis, and charge density analysis. Our results show that the bonding of impurities in the initial state of a diffusion jump (equilibrium lattice position), as well as the charge directionality at the transition state (energy maximum along the diffusion jump pathway), significantly impact the activation energies.

English abstract

In this work, we studied the energetics of diffusion-related quantities of transition-metal impurities in TiN, a prototype ceramic protective coating. We use ab-initio calculations to construct a database of impurity formation energies, vacancy-impurity binding energies, migration, and activation energies of 3d and selected 4d and 5d elements for the vacancy-mediated diffusion process. The obtained trends suggest that the trends in migration and activation energies are not fully anti-correlated with the size of the migration atom. We argue that this is caused by a strong impact of chemistry in terms of binding. We quantified this effect for selected cases using the density of electronic states, Crystal Orbital Hamiltonian Population analysis, and charge density analysis. Our results show that the bonding of impurities in the initial state of a diffusion jump (equilibrium lattice position), as well as the charge directionality at the transition state (energy maximum along the diffusion jump pathway), significantly impact the activation energies.

Keywords in English

ab initio, diffusion, impurity, nitrides

Released

22.05.2023

Publisher

Springer Nature

Location

BERLIN

ISSN

2045-2322

Volume

13

Number

1

Pages from–to

1–11

Pages count

11

BIBTEX


@article{BUT187161,
  author="Ganesh Kumar {Nayak} and David {Holec} and Martin {Zelený},
  title="Impact of d-states on transition metal impurity diffusion in TiN",
  year="2023",
  volume="13",
  number="1",
  month="May",
  pages="1--11",
  publisher="Springer Nature",
  address="BERLIN",
  issn="2045-2322"
}