Effect of substitutional oxygen on the cohesion of transition-metal nitride multilayers

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26620%2F23%3APU148527" target="_blank" >RIV/00216305:26620/23:PU148527 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S0257897223003584?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0257897223003584?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.surfcoat.2023.129583" target="_blank" >10.1016/j.surfcoat.2023.129583</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Effect of substitutional oxygen on the cohesion of transition-metal nitride multilayers

Popis výsledku v původním jazyce

Using a first-principles approach, we investigated the effect of oxygen as a substitutional impurity on cohesion of three transition metal nitride multilayers. Namely, we studied AlN/VN, AlN/TiN, and VN/TiN systems in a rock salt structure (B1) with (0 0 1) interfaces. The preferred oxygen positions were determined with the help of calculations of free energy that also included contribution from the vibrational entropy. Subsequent calculations of the cleavage energy for all possible cleavage planes enabled us to identify the weakest link and assess the impact of the oxygen impurity on a cohesion of each of the studied multilayers. Supercells of different sizes were used to estimate the effect of oxygen concentration. Our results indicate that oxygen prefers to replace nitrogen atoms in interfacial planes and that these impurities do not reduce the multilayer cohesion. Moreover, in the case of the AlN/TiN system, their presence was found to increase cohesion of the interface.

Název v anglickém jazyce

Effect of substitutional oxygen on the cohesion of transition-metal nitride multilayers

Popis výsledku anglicky

Using a first-principles approach, we investigated the effect of oxygen as a substitutional impurity on cohesion of three transition metal nitride multilayers. Namely, we studied AlN/VN, AlN/TiN, and VN/TiN systems in a rock salt structure (B1) with (0 0 1) interfaces. The preferred oxygen positions were determined with the help of calculations of free energy that also included contribution from the vibrational entropy. Subsequent calculations of the cleavage energy for all possible cleavage planes enabled us to identify the weakest link and assess the impact of the oxygen impurity on a cohesion of each of the studied multilayers. Supercells of different sizes were used to estimate the effect of oxygen concentration. Our results indicate that oxygen prefers to replace nitrogen atoms in interfacial planes and that these impurities do not reduce the multilayer cohesion. Moreover, in the case of the AlN/TiN system, their presence was found to increase cohesion of the interface.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20501 - Materials engineering

Projekt

<a href="/cs/project/GA20-08130S" target="_blank" >GA20-08130S: Role entropie v materiálovém výzkumu: Segregace příměsí na hranicích zrn</a><br>

Návaznosti

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

Rok uplatnění

2023

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

—

Svazek periodika

465

Číslo periodika v rámci svazku

7

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

7

Strana od-do

„129583“-„“

Kód UT WoS článku

001009858900001

EID výsledku v databázi Scopus

2-s2.0-85156230204