Titre :

Characterizing the ZrC(111)/c-ZrO2(111) Hetero-Ceramic Interface: First Principles DFT and Atomistic Thermodynamic Modeling

Auteur(s) :

Osei-Agyemang, Eric [Auteur]
University at Buffalo [SUNY] [SUNY Buffalo]
Paul, Jean-Francois [Auteur]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
Lucas, Romain [Auteur]
Institut de Recherche sur les CERamiques [IRCER]
Foucaud, Sylvie [Auteur]
Institut de Recherche sur les CERamiques [IRCER]
Cristol, Sylvain [Auteur]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
Mamede, Anne-Sophie [Auteur]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
Nuns, Nicolas [Auteur]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
Addad, Ahmed [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]

Titre de la revue :

Molecules

Numéro :

27

Pagination :

2954

Éditeur :

MDPI

Date de publication :

2022-05-05

ISSN :

1420-3049

Mot(s)-clé(s) en anglais :

ZrC
DFT
thermodynamic

Discipline(s) HAL :

Chimie/Chimie théorique et/ou physique
Chimie/Catalyse

Résumé en anglais : [en]

The mechanical and physical properties of zirconium carbide (ZrC) are limited to its ability to deteriorate in oxidizing environments. Low refractory oxides are typically formed as layers on ZrC surfaces when exposed to ...
Lire la suite >The mechanical and physical properties of zirconium carbide (ZrC) are limited to its ability to deteriorate in oxidizing environments. Low refractory oxides are typically formed as layers on ZrC surfaces when exposed to the slightest concentrations of oxygen. However, this carbide has a wide range of applications in nuclear reactor lines and nozzle flaps in the aerospace industry, just to name a few. To develop mechanically strong and oxygen-resistant ZrC materials, the need for studying and characterizing the oxidized layers, with emphasis on the interfacial structure between ZrC and the oxidized phases, cannot be understated. In this paper, the ZrC(111)//c-ZrO2 (111) interface was studied by both finite temperature molecular dynamic simulation and DFT. The interfacial mechanical properties were characterized by the work of adhesion which revealed a Zr|OO|Zr|OO//ZrC(111) interface model as the most stable with an oxygen layer from ZrO2 being deposited on the ZrC(111) surface. Further structural analysis at the interface showed a crack in the first ZrO2 layer at the interfacial region. Investigations of the electronic structure using the density of state calculations and Bader charge analysis revealed the interfacial properties as local effects with no significant impacts in the bulk regions of the interface slab.Lire moins >

Langue :

Anglais

Audience :

Internationale

Vulgarisation :

Non

Projet ANR :

Elaboration de nanocomposites coeur/coquille : ZrC/SiC

Établissement(s) :

Université de Lille
CNRS
Centrale Lille
ENSCL
Univ. Artois

Collections :

• Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
• Unité Matériaux et Transformations (UMET) - UMR 8207

Équipe(s) de recherche :

Modélisation et spectroscopies (MODSPEC)
Matériaux pour la catalyse (MATCAT)

Date de dépôt :

2023-05-30T15:15:42Z
2023-06-20T14:14:47Z