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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BL - Fyzika plasmatu a výboje v plynech

OECD FORD obor

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Projekt

<a href="/cs/project/ED1.1.00%2F02.0090" target="_blank" >ED1.1.00/02.0090: NTIS - Nové technologie pro informační společnost</a><br>

Návaznosti

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

Rok uplatnění

2013

Kód důvěrnosti údajů

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

Název periodika

Thin Solid Films

ISSN

0040-6090

e-ISSN

—

Svazek periodika

542

Číslo periodika v rámci svazku

Neuveden

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

225-231

Kód UT WoS článku

000323859400038

EID výsledku v databázi Scopus

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