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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://dx.doi.org/10.1016/j.tsf.2013.07.010
Description	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 results allow one to tailor ZrBCN compositions which can combine different functional properties, such as high thermal stability, high hardness and electrical conductivity. 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 results allow one to tailor ZrBCN compositions which can combine different functional properties, such as high thermal stability, high hardness and electrical conductivity. (en)
Title	Effect of N and Zr content on structure, electronic structure and properties of ZrBCN materials: An ab-initio study Effect of N and Zr content on structure, electronic structure and properties of ZrBCN materials: An ab-initio study (en)
skos:prefLabel	Effect of N and Zr content on structure, electronic structure and properties of ZrBCN materials: An ab-initio study Effect of N and Zr content on structure, electronic structure and properties of ZrBCN materials: An ab-initio study (en)
skos:notation	RIV/49777513:23520/13:43918900!RIV14-MSM-23520___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED1.1.00/02.0090)
http://linked.open...iv/cisloPeriodika	Neuveden
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Houška, Jiří Kohout, Jiří Vlček, Jaroslav
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Západočeská univerzita v Plzni / Fakulta aplikovaných věd
http://linked.open...dnocenehoVysledku	71625
http://linked.open...ai/riv/idVysledku	RIV/49777513:23520/13:43918900
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Electrical conductivity; Nanostructure; Bonding structure; Electronic band structure; Ab-initio calculations; ZrBCN materials (en)
http://linked.open.../riv/klicoveSlovo	ZrBCN materials Electrical conductivity Nanostructure Bonding structure Electronic band structure Ab-initio calculations
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[B972BA2D0835]
http://linked.open...i/riv/nazevZdroje	Thin Solid Films
http://linked.open...in/vavai/riv/obor	BL
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	NTIS - New Technologies for Information Society
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	542
http://linked.open...iv/tvurceVysledku	Houška, Jiří Vlček, Jaroslav Kohout, Jiří
http://linked.open...ain/vavai/riv/wos	000323859400038
issn	0040-6090
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.tsf.2013.07.010
http://localhost/t...ganizacniJednotka	23520

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