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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