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

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