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We study the phase diagram of calcium fluoride (CaF2) under pressure usingclassical molecular dynamic simulations performed with a simple pairwiseinteratomic potential of the Born-Mayer-Huggings form. Our results obtainedunder conditions 0 < P < 20 GPa and 0 < T < 4000 K reveal a rich variety ofmulti-phase boundaries involving different crystal, superionic and liquidphases, for all which we provide an accurate parametrization. Interestingly, wepredict the existence of three special triple points (i.e.solid-solid-superionic, solid-superionic-superionic andsuperionic-superionic-liquid coexisting states) within a narrow andexperimentally accessible thermodynamic range of 6 < P < 8 GPa and 1500 < T <2750 K. Also, we examine the role of short-ranged repulsive (SR) andlong-ranged attractive (LA) atomic interactions in the prediction of meltinglines with the finding that SR Ca-F and LA F-F contributions are most decisive.

The high-pressure high-temperature phase diagram of calcium fluoride from classical atomistic simulations