Synergy of atom-probe structural data and quantum-mechanical calculations in a theory-guided design of extreme-stiffness superlattices containing metastable phases

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F15%3A00450464" target="_blank" >RIV/68081723:_____/15:00450464 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1088/1367-2630/17/9/093004" target="_blank" >http://dx.doi.org/10.1088/1367-2630/17/9/093004</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/1367-2630/17/9/093004" target="_blank" >10.1088/1367-2630/17/9/093004</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Synergy of atom-probe structural data and quantum-mechanical calculations in a theory-guided design of extreme-stiffness superlattices containing metastable phases

Popis výsledku v původním jazyce

A theory-guided materials design of nano-scaled superlattices containing metastable phases is critically important for future development of advanced lamellar composites with application-dictated stiffness and hardness. Our study combining theoretical and experimental methods exemplifies the strength of this approach for the case of the elastic properties of AlN/CrN superlattices that were deposited by reactive radio-frequency magnetron sputtering with a bilayer period of 4 nm. Importantly, CrN stabilizes AlN in ametastable B1 (rock salt) cubic phase only in the form of a layer that is very thin, up to a few nanometers. Due to the fact that B1-AlN crystals do not exist as bulk materials, experimental data for this phase are not available. Therefore, quantum-mechanical calculations have been applied. The ab initio predicted Young?s modulus (428 GPa) along the [001] direction is in excellent agreement with measured nano-indentation values (408 +/- 32 GPa). We have also tested predictions

Název v anglickém jazyce

Synergy of atom-probe structural data and quantum-mechanical calculations in a theory-guided design of extreme-stiffness superlattices containing metastable phases

Popis výsledku anglicky

A theory-guided materials design of nano-scaled superlattices containing metastable phases is critically important for future development of advanced lamellar composites with application-dictated stiffness and hardness. Our study combining theoretical and experimental methods exemplifies the strength of this approach for the case of the elastic properties of AlN/CrN superlattices that were deposited by reactive radio-frequency magnetron sputtering with a bilayer period of 4 nm. Importantly, CrN stabilizes AlN in ametastable B1 (rock salt) cubic phase only in the form of a layer that is very thin, up to a few nanometers. Due to the fact that B1-AlN crystals do not exist as bulk materials, experimental data for this phase are not available. Therefore, quantum-mechanical calculations have been applied. The ab initio predicted Young?s modulus (428 GPa) along the [001] direction is in excellent agreement with measured nano-indentation values (408 +/- 32 GPa). We have also tested predictions

Druh

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

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

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Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

New Journal of Physics

ISSN

1367-2630

e-ISSN

—

Svazek periodika

17

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

9

Strana od-do

"Art. n. 093004"

Kód UT WoS článku

000367355100004

EID výsledku v databázi Scopus

2-s2.0-84943558895