Abstract:
Understanding the diffusion mechanisms of indium in ZnS minerals can clarify the kinetic processes governing its migration, enrichment, or depletion in these typical indium-host minerals, thereby establishing a theoretical foundation for the exploration of high-grade indium deposits. This study investigates sphalerite and wurtzite to identify stable indium incorporation sites and diffusion pathways, and systematically calculates indium diffusion behavior in two types of ZnS minerals using first-principles calculations combined with the CI-NEB method. The results demonstrate that structural anisotropy significantly governs indium diffusion characteristics, with wurtzite exhibiting stronger direction-dependent diffusion behavior and superior indium retention capacity compared to sphalerite. Across the 0-10 GPa pressure range, indium diffusion in wurtzite shows markedly higher anisotropy (2-3 orders of magnitude greater than in sphalerite) and consistently lower diffusion rates. Furthermore, closure temperature calculations reveal spatial heterogeneity, with the [111] direction in sphalerite (~65 K higher than [110]) and the [001] direction in wurtzite (~100 K higher than [100]) displaying elevated closure thresholds. Overall, wurtzite achieves higher closure temperatures than sphalerite. These computational findings indicate that wurtzite exhibits stronger indium retention capabilities than sphalerite, suggesting its potential as a critical host mineral for indium. These insights provide valuable implications for understanding indium geochemical cycling and offer some guidance for mineral exploration and ore genesis studies.
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