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Phase behaviour of (Ti:Mo) S2 binary alloys arising from electron-lattice coupling

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F21%3A00343215" target="_blank" >RIV/68407700:21230/21:00343215 - isvavai.cz</a>

  • Result on the web

    <a href="https://doi.org/10.1016/j.commatsci.2020.110044" target="_blank" >https://doi.org/10.1016/j.commatsci.2020.110044</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1016/j.commatsci.2020.110044" target="_blank" >10.1016/j.commatsci.2020.110044</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Phase behaviour of (Ti:Mo) S2 binary alloys arising from electron-lattice coupling

  • Original language description

    While 2D materials attract considerable interests for their exotic electronic and mechanical properties, their phase behaviour is still largely not understood. This work focuses on (Mo:Ti) S2 binary alloys which have captured the interest of the tribology community for their good performance in solid lubrication applications and whose chemistry and crystallography is still debated. Using electronic structures calculations and statistical mechanics we predict a phase-separating behaviour for the system and trace its origin to the energetics of the d-band manifold due to crystal field splitting. Our predicted solubility limits as a function of temperature are in accordance with experimental data and demonstrate the utility of this protocol in understanding and designing TMD alloys.

  • 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

    20501 - Materials engineering

Result continuities

  • Project

    <a href="/en/project/EF16_026%2F0008396" target="_blank" >EF16_026/0008396: Novel nanostructures for engineering applications enabled by emerging techniques supported by advanced simulations</a><br>

  • Continuities

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

Others

  • Publication year

    2021

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Computational Materials Science

  • ISSN

    0927-0256

  • e-ISSN

    1879-0801

  • Volume of the periodical

    186

  • Issue of the periodical within the volume

    January

  • Country of publishing house

    NL - THE KINGDOM OF THE NETHERLANDS

  • Number of pages

    7

  • Pages from-to

  • UT code for WoS article

    000594755500006

  • EID of the result in the Scopus database

    2-s2.0-85091664199