Calcium fluoride (CaF₂) single crystal is applied to numerous industrial applications, especially for optical uses. To have excellent optical transmission properties, however, CaF₂ crystals should be carefully fabricated through liquid-phase crystal growth techniques. In this study, as one of the early stage research activities to grow CaF₂ crystals with a good transmittance at the ultraviolet wavelength range, computational thermodynamic models were provided to deepen the understanding of the crystal growing processes of CaF₂ under various conditions. To remove point defects and oxygen impurities in the grown CaF₂ crystals, the system was thermodynamically evaluated to get optimal process conditions. From the reviews of previous experimental studies, computational thermodynamic approaches were found to be an effective and powerful tool to understand the meaning of the crystal growth processes and to obtain optimal process conditions.