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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/68407700:21340/20:00347537

Výsledek na webu

<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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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

D - Stať ve sborníku

CEP obor

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OECD FORD obor

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

Projekt

<a href="/cs/project/NV19-08-00070" target="_blank" >NV19-08-00070: Využití lymfocytů hypersenzitivních pacientů pro preklinické testování pokročilých materiálů na bázi titanu modifikovaných iontovým svazkem</a><br>

Návaznosti

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

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název statě ve sborníku

Nanocon 2020 Conference proceedings

ISBN

978-80-87294-98-7

ISSN

2694-930X

e-ISSN

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Počet stran výsledku

7

Strana od-do

214-220

Název nakladatele

TANGER

Místo vydání

Ostrava

Místo konání akce

Brno

Datum konání akce

21. 10. 2020

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

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