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Vacancies and substitutional defects in multicomponent diboride Ti0.25Zr0.25Hf0.25Ta0.25B2: first-principle study

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F22%3A43963402" target="_blank" >RIV/49777513:23520/22:43963402 - isvavai.cz</a>

  • Result on the web

    <a href="https://doi.org/10.1088/1361-648X/ac3db4" target="_blank" >https://doi.org/10.1088/1361-648X/ac3db4</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1088/1361-648X/ac3db4" target="_blank" >10.1088/1361-648X/ac3db4</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Vacancies and substitutional defects in multicomponent diboride Ti0.25Zr0.25Hf0.25Ta0.25B2: first-principle study

  • Original language description

    We study the hard and electrically conductive multicomponent diboride Ti0.25Zr0.25Hf0.25Ta0.25B2 with high thermal stability by ab-initio calculations. We focus on the effect of defects (either vacancies or C atoms, both relevant for numerous experiments including our own) on material characteristics. Different types, concentrations and distributions of defects were investigated, and the configurations leading to the lowest formation energies were identified. We show that the replacement of B by C is more unfavorable than the formation of B vacancies. We show that vacancies prefer to coalesce into a larger planar void, minimizing the number of broken B–B bonds and the volume per atom, while carbon substitutions at boron sites do not prefer coalescence and tend to minimize the number of C–C bonds. We show the effect of vacancies on mechanical and electronic properties, and use the results to explain experimental data.

  • 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

    10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Result continuities

  • Project

    <a href="/en/project/GA19-14011S" target="_blank" >GA19-14011S: Design of novel functional materials, and pathways for their reactive magnetron sputtering, using advanced computer simulations</a><br>

  • Continuities

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

Others

  • Publication year

    2022

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    JOURNAL OF PHYSICS-CONDENSED MATTER

  • ISSN

    0953-8984

  • e-ISSN

    1361-648X

  • Volume of the periodical

    34

  • Issue of the periodical within the volume

    9

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    11

  • Pages from-to

    1-11

  • UT code for WoS article

    000885388600001

  • EID of the result in the Scopus database

    2-s2.0-85122548857