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Effect of N and Zr content on structure, electronic structure and properties of ZrBCN materials: An ab-initio study

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F13%3A43918900" target="_blank" >RIV/49777513:23520/13:43918900 - isvavai.cz</a>

  • Result on the web

    <a href="http://dx.doi.org/10.1016/j.tsf.2013.07.010" target="_blank" >http://dx.doi.org/10.1016/j.tsf.2013.07.010</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1016/j.tsf.2013.07.010" target="_blank" >10.1016/j.tsf.2013.07.010</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Effect of N and Zr content on structure, electronic structure and properties of ZrBCN materials: An ab-initio study

  • Original language description

    Atomic structure, electronic structure and properties of ZrBCN materials were studied using ab-initio calculations. We focus on the effect of N and Zr content and compare our results with the characteristics of samples prepared by reactive magnetron sputtering. We find that the materials are characterized by a mixture of covalent and metallic bonding. The metallic-to-covalent ratio is primarily controlled by the N content, and well correlated with measured electrical resistivity. Zr-N bonds have the highest preference to form out of all bonds in the ZrBCN system. Hard nanostructure forms at high Zr and low N content, containing (i) pure ZrN and (ii) (theoretically predicted and experimentally observed) solid solution close to ZrB0.50N0.50. The resultsallow one to tailor ZrBCN compositions which can combine different functional properties, such as high thermal stability, high hardness and electrical conductivity.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    BL - Plasma physics and discharge through gases

  • OECD FORD branch

Result continuities

  • Project

    <a href="/en/project/ED1.1.00%2F02.0090" target="_blank" >ED1.1.00/02.0090: NTIS - New Technologies for Information Society</a><br>

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Others

  • Publication year

    2013

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Thin Solid Films

  • ISSN

    0040-6090

  • e-ISSN

  • Volume of the periodical

    542

  • Issue of the periodical within the volume

    Neuveden

  • Country of publishing house

    NL - THE KINGDOM OF THE NETHERLANDS

  • Number of pages

    7

  • Pages from-to

    225-231

  • UT code for WoS article

    000323859400038

  • EID of the result in the Scopus database