First principles study of oxidation resistance of amorphous Si‒(B)‒C‒N materials, and experimental verification

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F25%3A43974731" target="_blank" >RIV/49777513:23520/25:43974731 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.matdes.2025.113653" target="_blank" >https://doi.org/10.1016/j.matdes.2025.113653</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.matdes.2025.113653" target="_blank" >10.1016/j.matdes.2025.113653</a>

Jazyk výsledku

angličtina

Název v původním jazyce

First principles study of oxidation resistance of amorphous Si‒(B)‒C‒N materials, and experimental verification

Popis výsledku v původním jazyce

Amorphous silicon boron carbonitride (Si‒B‒C‒N) ceramics offer superior oxidation resistance at high temperatures. These ceramics are excellent candidates for use as coatings in high-temperature applications and other advanced technologies. We investigate the oxidation resistance of amorphous Si‒(B)‒C‒N ceramic materials in a wide range of elemental compositions using density functional theory. We go beyond the empirical experimental results and focus on complete quantitative description of the oxidation onset in terms of the corresponding reaction energies. Several adsorption sites are explored to examine the adsorption behavior of O2 molecules and to identify the most stable adsorption configuration at each surface. Next, we analyze O2 dissociation by examining intermediate configurations at the most stable adsorption sites. We obtain energy barriers of 2.13–3.27 eV (Si‒B‒C‒N) and 1.41–1.53 eV (Si‒C‒N), in both cases increasing with increasing Si/C ratio. These findings align well with our qualitative experimental results, quantify them, and facilitate the comparison of Si‒(B)‒C‒N ceramics with other materials and the full utilization of their application potential.

Název v anglickém jazyce

First principles study of oxidation resistance of amorphous Si‒(B)‒C‒N materials, and experimental verification

Popis výsledku anglicky

Amorphous silicon boron carbonitride (Si‒B‒C‒N) ceramics offer superior oxidation resistance at high temperatures. These ceramics are excellent candidates for use as coatings in high-temperature applications and other advanced technologies. We investigate the oxidation resistance of amorphous Si‒(B)‒C‒N ceramic materials in a wide range of elemental compositions using density functional theory. We go beyond the empirical experimental results and focus on complete quantitative description of the oxidation onset in terms of the corresponding reaction energies. Several adsorption sites are explored to examine the adsorption behavior of O2 molecules and to identify the most stable adsorption configuration at each surface. Next, we analyze O2 dissociation by examining intermediate configurations at the most stable adsorption sites. We obtain energy barriers of 2.13–3.27 eV (Si‒B‒C‒N) and 1.41–1.53 eV (Si‒C‒N), in both cases increasing with increasing Si/C ratio. These findings align well with our qualitative experimental results, quantify them, and facilitate the comparison of Si‒(B)‒C‒N ceramics with other materials and the full utilization of their application potential.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20506 - Coating and films

Projekt

<a href="/cs/project/EH22_008%2F0004572" target="_blank" >EH22_008/0004572: Kvantové materiály pro aplikace v udržitelných technologiích</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

Materials &amp; Design

ISSN

0264-1275

e-ISSN

1873-4197

Svazek periodika

251

Číslo periodika v rámci svazku

MAR 2025

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

nestránkováno

Kód UT WoS článku

001416803300001

EID výsledku v databázi Scopus

2-s2.0-85216236411