Phase stability in the Hf-N and Zr-N systems
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arXiv
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| Format: | Preprint |
| Published: |
2024
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| _version_ | 1866915052375769088 |
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| author | Li, Jonathan Ober, Derick Van der Ven, Anton |
| author_facet | Li, Jonathan Ober, Derick Van der Ven, Anton |
| contents | Hf and Zr nitrides are promising compounds for many technologically important areas, including high temperature structural applications, quantum computing and solar/optical applications. This article reports on a comprehensive first-principles statistical mechanics study of phase stability in the Hf-N and Zr-N binary systems. A high solubility of nitrogen in the hcp forms of Hf and Zr is predicted. The rocksalt forms of HfN and ZrN can also tolerate a high degree of off-stoichiometry through the introduction of nitrogen and metal vacancies. The Hf-N binary favors a family of stacking faulted parent crystal structures at intermediate nitrogen concentrations that host a unique form of short-range order among nitrogen interstitials and vacancies. These phases can accommodate some degree of configurational entropy and remain ordered to temperatures as high as 1200K. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_14013 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Phase stability in the Hf-N and Zr-N systems Li, Jonathan Ober, Derick Van der Ven, Anton Materials Science Hf and Zr nitrides are promising compounds for many technologically important areas, including high temperature structural applications, quantum computing and solar/optical applications. This article reports on a comprehensive first-principles statistical mechanics study of phase stability in the Hf-N and Zr-N binary systems. A high solubility of nitrogen in the hcp forms of Hf and Zr is predicted. The rocksalt forms of HfN and ZrN can also tolerate a high degree of off-stoichiometry through the introduction of nitrogen and metal vacancies. The Hf-N binary favors a family of stacking faulted parent crystal structures at intermediate nitrogen concentrations that host a unique form of short-range order among nitrogen interstitials and vacancies. These phases can accommodate some degree of configurational entropy and remain ordered to temperatures as high as 1200K. |
| title | Phase stability in the Hf-N and Zr-N systems |
| topic | Materials Science |
| url | https://arxiv.org/abs/2410.14013 |