Ab-initio study of surface energies and structural influence of vacancies in titanium nitride nanolayer

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F20%3A00347537" target="_blank" >RIV/68407700:21220/20:00347537 - isvavai.cz</a>
Alternative codes found
RIV/68407700:21340/20:00347537
Result on the web
<a href="https://www.confer.cz/nanocon/2020/read/3706-ab-initio-study-of-point-defects-formation-in-ti-tin-nanolayer.pdf" target="_blank" >https://www.confer.cz/nanocon/2020/read/3706-ab-initio-study-of-point-defects-formation-in-ti-tin-nanolayer.pdf</a>
DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Ab-initio study of surface energies and structural influence of vacancies in titanium nitride nanolayer
Original language description
Titanium nitride (TiN) is largely applied as protective nanolayer of medical titanium implants due to its significant positive influence on the surface properties such as friction and corrosion resistance. During the process of its phase formation, occurrence of the point defects is probable and can potentially affect various material properties, e.g. change the lattice parameters. The surface energies of 8 crystallographic planes and effects of nitrogen vacancies on the lattice parameter in rock salt-like structure of TiN (δ-TiN) were studied using ab-initio method of density functional theory (DFT) with the generalized gradient approximation functional (GGA) as parametrized by Perdew, Burke and Ernzerhof (PBE). TiN supercell with 64 atomic positions was used for the calculation of defects influence and the results are thoroughly discussed in the context of available theoretical and experimental literature data. The linear decrease of lattice parameter with the increasing presence of nitrogen vacancies up to ca. 80 % was observed.The surface energy of (100) crystallographic plane is two times lower (1.499 J/m2) than for the rest of the studied planes.
Czech name
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Czech description
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Type
D - Article in proceedings
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
<a href="/en/project/NV19-08-00070" target="_blank" >NV19-08-00070: Use of lymphocytes of hypersensitive patients for preclinical testing of advanced titanium-based materials modified by ion beam</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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