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 |
| Published: |
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 |