First-principles calculations to investigate the thermal response of the ZrC(1−x)Nx ceramics at extreme conditions
We present the thermodynamic properties of ZrC(1−x)Nx ceramics at elevated temperature (0–1,000 K) and pressure (0–150 GPa) conditions, explored by density functional theory. We implemented the Debye–Grüneisen quasi-harmonic model in our calculations. In our investigation, we cover elastic constants...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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De Gruyter
2023-01-01
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| Series: | High Temperature Materials and Processes |
| Subjects: | |
| Online Access: | https://doi.org/10.1515/htmp-2022-0241 |
| _version_ | 1811171943560249344 |
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| author | Alipour Hassan Hamedani Ali Alahyarizadeh Ghasem |
| author_facet | Alipour Hassan Hamedani Ali Alahyarizadeh Ghasem |
| author_sort | Alipour Hassan |
| collection | DOAJ |
| description | We present the thermodynamic properties of ZrC(1−x)Nx ceramics at elevated temperature (0–1,000 K) and pressure (0–150 GPa) conditions, explored by density functional theory. We implemented the Debye–Grüneisen quasi-harmonic model in our calculations. In our investigation, we cover elastic constants, elastic moduli, compressibility, ductility/brittleness, hardness, sound velocities, minimum thermal conductivity, melting temperature, anisotropy indices, isothermal bulk modulus, heat capacities, entropy, Debye temperature, Grüneisen parameter, thermal expansion coefficient, and thermal pressure. We address the effect of the structural anisotropy and bonding nature of ZrC(1−x)Nx compounds on their thermal response to extreme conditions. Considering ZrC(1−x)Nx with the x in the range of 0.0, 0.25, 0.5, 0.75, and 1.0, ZrC0.50N0.50 stands out in the response to the applied conditions. At higher temperatures, the thermal expansion of the ZrC0.50N0.50 shows a smaller increase, which makes it a favorable candidate for coating material in cutting tools against commonly used ZrN and ZrC ceramics. Similar behavior is observed for the heat capacity by increasing pressure at higher temperatures, where a smaller reduction is observed. It could be interpreted as a more stable response regarding the application-specific design conditions. |
| first_indexed | 2024-04-10T17:23:00Z |
| format | Article |
| id | doaj.art-a95bd5daf09b4613bedf9670845ef7a1 |
| institution | Directory Open Access Journal |
| issn | 2191-0324 |
| language | English |
| last_indexed | 2024-04-10T17:23:00Z |
| publishDate | 2023-01-01 |
| publisher | De Gruyter |
| record_format | Article |
| series | High Temperature Materials and Processes |
| spelling | doaj.art-a95bd5daf09b4613bedf9670845ef7a12023-02-05T08:27:15ZengDe GruyterHigh Temperature Materials and Processes2191-03242023-01-01421pp. 12710.1515/htmp-2022-0241First-principles calculations to investigate the thermal response of the ZrC(1−x)Nx ceramics at extreme conditionsAlipour Hassan0Hamedani Ali1Alahyarizadeh Ghasem2Faculty of Engineering, Shahid Beheshti UniversityTehran, IranFaculty of Engineering, Shahid Beheshti UniversityTehran, IranFaculty of Engineering, Shahid Beheshti UniversityTehran, IranWe present the thermodynamic properties of ZrC(1−x)Nx ceramics at elevated temperature (0–1,000 K) and pressure (0–150 GPa) conditions, explored by density functional theory. We implemented the Debye–Grüneisen quasi-harmonic model in our calculations. In our investigation, we cover elastic constants, elastic moduli, compressibility, ductility/brittleness, hardness, sound velocities, minimum thermal conductivity, melting temperature, anisotropy indices, isothermal bulk modulus, heat capacities, entropy, Debye temperature, Grüneisen parameter, thermal expansion coefficient, and thermal pressure. We address the effect of the structural anisotropy and bonding nature of ZrC(1−x)Nx compounds on their thermal response to extreme conditions. Considering ZrC(1−x)Nx with the x in the range of 0.0, 0.25, 0.5, 0.75, and 1.0, ZrC0.50N0.50 stands out in the response to the applied conditions. At higher temperatures, the thermal expansion of the ZrC0.50N0.50 shows a smaller increase, which makes it a favorable candidate for coating material in cutting tools against commonly used ZrN and ZrC ceramics. Similar behavior is observed for the heat capacity by increasing pressure at higher temperatures, where a smaller reduction is observed. It could be interpreted as a more stable response regarding the application-specific design conditions.https://doi.org/10.1515/htmp-2022-0241thermodynamic propertiesdftzrc(1−x)nx high pressurehigh temperature |
| spellingShingle | Alipour Hassan Hamedani Ali Alahyarizadeh Ghasem First-principles calculations to investigate the thermal response of the ZrC(1−x)Nx ceramics at extreme conditions High Temperature Materials and Processes thermodynamic properties dft zrc(1−x)nx high pressure high temperature |
| title | First-principles calculations to investigate the thermal response of the ZrC(1−x)Nx ceramics at extreme conditions |
| title_full | First-principles calculations to investigate the thermal response of the ZrC(1−x)Nx ceramics at extreme conditions |
| title_fullStr | First-principles calculations to investigate the thermal response of the ZrC(1−x)Nx ceramics at extreme conditions |
| title_full_unstemmed | First-principles calculations to investigate the thermal response of the ZrC(1−x)Nx ceramics at extreme conditions |
| title_short | First-principles calculations to investigate the thermal response of the ZrC(1−x)Nx ceramics at extreme conditions |
| title_sort | first principles calculations to investigate the thermal response of the zrc 1 x nx ceramics at extreme conditions |
| topic | thermodynamic properties dft zrc(1−x)nx high pressure high temperature |
| url | https://doi.org/10.1515/htmp-2022-0241 |
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