Characterizing the ZrC(111)/<i>c</i>-ZrO<sub>2</sub>(111) Hetero-Ceramic Interface: First Principles DFT and Atomistic Thermodynamic Modeling
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 o...
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MDPI AG
2022-05-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/9/2954 |
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| author | Eric Osei-Agyemang Jean-François Paul Romain Lucas Sylvie Foucaud Sylvain Cristol Anne-Sophie Mamede Nicolas Nuns Ahmed Addad |
| author_facet | Eric Osei-Agyemang Jean-François Paul Romain Lucas Sylvie Foucaud Sylvain Cristol Anne-Sophie Mamede Nicolas Nuns Ahmed Addad |
| author_sort | Eric Osei-Agyemang |
| collection | DOAJ |
| description | 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)//<i>c</i>-ZrO<sub>2</sub> (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 ZrO<sub>2</sub> being deposited on the ZrC(111) surface. Further structural analysis at the interface showed a crack in the first ZrO<sub>2</sub> 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. |
| first_indexed | 2024-03-10T03:53:40Z |
| format | Article |
| id | doaj.art-6db7919faf324d41b9170fc1c1e353a8 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T03:53:40Z |
| publishDate | 2022-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-6db7919faf324d41b9170fc1c1e353a82023-11-23T08:52:03ZengMDPI AGMolecules1420-30492022-05-01279295410.3390/molecules27092954Characterizing the ZrC(111)/<i>c</i>-ZrO<sub>2</sub>(111) Hetero-Ceramic Interface: First Principles DFT and Atomistic Thermodynamic ModelingEric Osei-Agyemang0Jean-François Paul1Romain Lucas2Sylvie Foucaud3Sylvain Cristol4Anne-Sophie Mamede5Nicolas Nuns6Ahmed Addad7Department of Materials Design and Innovation, University at Buffalo, Buffalo, NY 14260-1660, USAUMR 8181—UCCS—Unité de Catalyse et Chimie du Solide, CNRS, Centrale Lille, Univ. Artois, Université de Lille 1, F-59000 Lille, FranceIRCER, UMR 7315, Université de Limoges, F-87068 Limoges, FranceIRCER, UMR 7315, Université de Limoges, F-87068 Limoges, FranceUMR 8181—UCCS—Unité de Catalyse et Chimie du Solide, CNRS, Centrale Lille, Univ. Artois, Université de Lille 1, F-59000 Lille, FranceUMR 8181—UCCS—Unité de Catalyse et Chimie du Solide, CNRS, Centrale Lille, Univ. Artois, Université de Lille 1, F-59000 Lille, FranceUMR 8181—UCCS—Unité de Catalyse et Chimie du Solide, CNRS, Centrale Lille, Univ. Artois, Université de Lille 1, F-59000 Lille, FranceCNRS-UMR 8207, UMÉT, Unité MatÉriaux et Transformations, F-59000 Lille, FranceThe 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)//<i>c</i>-ZrO<sub>2</sub> (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 ZrO<sub>2</sub> being deposited on the ZrC(111) surface. Further structural analysis at the interface showed a crack in the first ZrO<sub>2</sub> 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.https://www.mdpi.com/1420-3049/27/9/2954ZrCDFTthermodynamic |
| spellingShingle | Eric Osei-Agyemang Jean-François Paul Romain Lucas Sylvie Foucaud Sylvain Cristol Anne-Sophie Mamede Nicolas Nuns Ahmed Addad Characterizing the ZrC(111)/<i>c</i>-ZrO<sub>2</sub>(111) Hetero-Ceramic Interface: First Principles DFT and Atomistic Thermodynamic Modeling Molecules ZrC DFT thermodynamic |
| title | Characterizing the ZrC(111)/<i>c</i>-ZrO<sub>2</sub>(111) Hetero-Ceramic Interface: First Principles DFT and Atomistic Thermodynamic Modeling |
| title_full | Characterizing the ZrC(111)/<i>c</i>-ZrO<sub>2</sub>(111) Hetero-Ceramic Interface: First Principles DFT and Atomistic Thermodynamic Modeling |
| title_fullStr | Characterizing the ZrC(111)/<i>c</i>-ZrO<sub>2</sub>(111) Hetero-Ceramic Interface: First Principles DFT and Atomistic Thermodynamic Modeling |
| title_full_unstemmed | Characterizing the ZrC(111)/<i>c</i>-ZrO<sub>2</sub>(111) Hetero-Ceramic Interface: First Principles DFT and Atomistic Thermodynamic Modeling |
| title_short | Characterizing the ZrC(111)/<i>c</i>-ZrO<sub>2</sub>(111) Hetero-Ceramic Interface: First Principles DFT and Atomistic Thermodynamic Modeling |
| title_sort | characterizing the zrc 111 i c i zro sub 2 sub 111 hetero ceramic interface first principles dft and atomistic thermodynamic modeling |
| topic | ZrC DFT thermodynamic |
| url | https://www.mdpi.com/1420-3049/27/9/2954 |
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