Impact of d-states on transition metal impurity diffusion in TiN
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26210%2F23%3APU150213" target="_blank" >RIV/00216305:26210/23:PU150213 - isvavai.cz</a>
Result on the web
<a href="https://www.nature.com/articles/s41598-023-34768-7" target="_blank" >https://www.nature.com/articles/s41598-023-34768-7</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1038/s41598-023-34768-7" target="_blank" >10.1038/s41598-023-34768-7</a>
Alternative languages
Result language
angličtina
Original language name
Impact of d-states on transition metal impurity diffusion in TiN
Original language description
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.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10700 - Other natural sciences
Result continuities
Project
—
Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Scientific Reports
ISSN
2045-2322
e-ISSN
—
Volume of the periodical
13
Issue of the periodical within the volume
1
Country of publishing house
GB - UNITED KINGDOM
Number of pages
11
Pages from-to
1-11
UT code for WoS article
001065312000021
EID of the result in the Scopus database
2-s2.0-85160070855