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

Research output: Contribution to journalArticleResearchpeer-review

Authors

External Organisational units

  • Brno University of Technology
  • RWTH Aachen

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.

Details

Original languageEnglish
Article number8244
Number of pages11
JournalScientific reports (London : Nature Publishing Group)
Volume2023
Issue number13
DOIs
Publication statusPublished - 22 May 2023