Trends in formation energies and elastic moduli of ternary and quaternary transition metal nitrides

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F13%3A43918899" target="_blank" >RIV/49777513:23520/13:43918899 - isvavai.cz</a>

Výsledek na webu

<a href="http://link.springer.com/article/10.1007/s10853-013-7582-4" target="_blank" >http://link.springer.com/article/10.1007/s10853-013-7582-4</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s10853-013-7582-4" target="_blank" >10.1007/s10853-013-7582-4</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Trends in formation energies and elastic moduli of ternary and quaternary transition metal nitrides

Popis výsledku v původním jazyce

The paper deals with characteristics of a wide range of ternary and quaternary metal nitrides (M = Ti, Zr, Hf, V, Nb or Ta) of various compositions. We focus on the formation energies (E_form), bulk moduli (B), shear moduli (G) and a difference of B andG from the weighted average of B and G of binary metal nitrides (dB and dG). We show numerous monotonous dependencies, and identify exceptions to them. For elastic moduli of M1M2N we find that dB decreases (down to -19 GPa) and dG increases (up to 20 GPa) with increasing difference between atomic radii of M1 and M2. E_form of M1M2N increases with increasing difference between atomic radii and electronegativities of M1 and M2. The lowest E_form values were observed for Ta-containing compositions, and thedifference between E_form of TaM1M2N and M1M2N is more significant for lower atomic radius and higher electronegativity of M1 and M2. The phenomena shown can be tested experimentally, and examined for even wider range of materials.

Název v anglickém jazyce

Trends in formation energies and elastic moduli of ternary and quaternary transition metal nitrides

Popis výsledku anglicky

The paper deals with characteristics of a wide range of ternary and quaternary metal nitrides (M = Ti, Zr, Hf, V, Nb or Ta) of various compositions. We focus on the formation energies (E_form), bulk moduli (B), shear moduli (G) and a difference of B andG from the weighted average of B and G of binary metal nitrides (dB and dG). We show numerous monotonous dependencies, and identify exceptions to them. For elastic moduli of M1M2N we find that dB decreases (down to -19 GPa) and dG increases (up to 20 GPa) with increasing difference between atomic radii of M1 and M2. E_form of M1M2N increases with increasing difference between atomic radii and electronegativities of M1 and M2. The lowest E_form values were observed for Ta-containing compositions, and thedifference between E_form of TaM1M2N and M1M2N is more significant for lower atomic radius and higher electronegativity of M1 and M2. The phenomena shown can be tested experimentally, and examined for even wider range of materials.

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

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

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

JOURNAL OF MATERIALS SCIENCE

ISSN

0022-2461

e-ISSN

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Svazek periodika

48

Číslo periodika v rámci svazku

21

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

7642-7651

Kód UT WoS článku

000323249500034

EID výsledku v databázi Scopus

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