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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2509.13728 |
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| _version_ | 1866912600746360832 |
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| author | Larbaoui, K. Lakdja, A. Bassou, G. |
| author_facet | Larbaoui, K. Lakdja, A. Bassou, G. |
| contents | We study the structural properties and phase stability of the K$_{x}$Ca$_{1-x}$N alloy using the regular-solution model based on the total energy of the mixing. The pseudopotential approach was used along with PBE functional of Perdew, Burke, and Ernzerhof (PBE). We investigated the bond-lengths distribution as a function of composition $x$. We also predicted the phase separation of the two partially miscible components and calculated the enthalpy $ΔH$ using the interaction parameter $Ω$. We observe an asymmetry about $x=0.46$ in the phase diagram due to the $x$-dependant interaction parameter $Ω=12.69-1.32x$ kcal/mole. The equilibrium solubility limit, known as the miscibility gap is found to be around 3033 K. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_13728 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Phase stability and structural properties of the K$_{x}$Ca$_{1-x}$N novel ferromagnetic alloy from first-principles Larbaoui, K. Lakdja, A. Bassou, G. Materials Science We study the structural properties and phase stability of the K$_{x}$Ca$_{1-x}$N alloy using the regular-solution model based on the total energy of the mixing. The pseudopotential approach was used along with PBE functional of Perdew, Burke, and Ernzerhof (PBE). We investigated the bond-lengths distribution as a function of composition $x$. We also predicted the phase separation of the two partially miscible components and calculated the enthalpy $ΔH$ using the interaction parameter $Ω$. We observe an asymmetry about $x=0.46$ in the phase diagram due to the $x$-dependant interaction parameter $Ω=12.69-1.32x$ kcal/mole. The equilibrium solubility limit, known as the miscibility gap is found to be around 3033 K. |
| title | Phase stability and structural properties of the K$_{x}$Ca$_{1-x}$N novel ferromagnetic alloy from first-principles |
| topic | Materials Science |
| url | https://arxiv.org/abs/2509.13728 |