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• W3135762844 endingPage "1306" @default.
• W3135762844 startingPage "1306" @default.
• W3135762844 abstract "The dissolution of molecular nitrogen in Ga and Fe was investigated by ab initio calculations and some complementary experiments. It was found that the N bonding inside these solvents is fundamentally different. For Ga, it is between Ga4s and Ga4p and N2p states whereas for Fe this is by N2p to Fe4s, Fe4p and Fe3d states. Accordingly, the energy of dissolution of N2 for arbitrarily chosen starting atomic configurations was 0.535 eV/mol and −0.299 eV/mol for Ga and Fe, respectively. For configurations optimized with molecular dynamics, the difference between the corresponding energy values, 1.107 eV/mol and 0.003 eV/mol, was similarly large. Full thermodynamic analysis of chemical potential was made employing entropy-derived terms in a Debye picture. The entropy-dependent terms were obtained via a normal conditions path to avoid singularity of ideal gas entropy at zero K. Nitrogen solubility as a function of temperature and N2 pressure was evaluated, being much higher for Fe than for Ga. For T=1800 K and p=104 bar, the N concentration in Ga was 3×10−3 at. fr. whereas for Fe, it was 9×10−2 at. fr. in very good agreement with experimental data. It indicates that liquid Fe could be a prospective solvent for GaN crystallization from metallic solutions." @default.
• W3135762844 created "2021-03-15" @default.
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• W3135762844 date "2021-03-09" @default.
• W3135762844 modified "2023-10-01" @default.
• W3135762844 title "Nitrogen Dissolution in Liquid Ga and Fe: Comprehensive Ab Initio Analysis, Relevance for Crystallization of GaN" @default.
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• W3135762844 doi "https://doi.org/10.3390/ma14051306" @default.
• W3135762844 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7963180" @default.
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• W3135762844 hasPublicationYear "2021" @default.
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