Stress reduction in cubic boron nitride by oxygen addition: Explanation of the mechanism by ab-initio simulations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F12%3A43895688" target="_blank" >RIV/49777513:23520/12:43895688 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S0257897211011303" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0257897211011303</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.surfcoat.2011.11.007" target="_blank" >10.1016/j.surfcoat.2011.11.007</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Stress reduction in cubic boron nitride by oxygen addition: Explanation of the mechanism by ab-initio simulations

Popis výsledku v původním jazyce

We report ab-initio calculations of the effect of oxygen addition on the characteristics of c-BN. We focus on the lattice constants, bulk modulus, cohesive energy, stress and on the mechanism of stress reduction by oxygen addition. We show that for a given composition the c-BN(O) configurations with interstitial O atoms are energetically preferred over configurations with interstitial B and N atoms, and that the former configurations exhibit lower compressive stress. The results provide a mechanism of the experimentally observed reduction of the stress introduced into c-BN(O) by interstitial B and (mainly) N atoms, based on exchanging places of these atoms and lattice O atoms.

Název v anglickém jazyce

Stress reduction in cubic boron nitride by oxygen addition: Explanation of the mechanism by ab-initio simulations

Popis výsledku anglicky

We report ab-initio calculations of the effect of oxygen addition on the characteristics of c-BN. We focus on the lattice constants, bulk modulus, cohesive energy, stress and on the mechanism of stress reduction by oxygen addition. We show that for a given composition the c-BN(O) configurations with interstitial O atoms are energetically preferred over configurations with interstitial B and N atoms, and that the former configurations exhibit lower compressive stress. The results provide a mechanism of the experimentally observed reduction of the stress introduced into c-BN(O) by interstitial B and (mainly) N atoms, based on exchanging places of these atoms and lattice O atoms.

Druh

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

CEP obor

JI - Kompositní materiály

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)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

Surface and Coatings Technology

ISSN

0257-8972

e-ISSN

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Svazek periodika

206

Číslo periodika v rámci svazku

8-9

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

4

Strana od-do

2541-2544

Kód UT WoS článku

000300458500066

EID výsledku v databázi Scopus

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