2013/02/08 by Claudio Cazorla, Daniel Errandonea, Cazorla, Claudio +1
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #FOS: Physical sciences #High-pressure geophysics and materials #Inorganic Fluorides and Related Compounds #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci #nanoparticles nucleation surface interactions
paper · pdf · doi:10.48550/arxiv.1302.2091
12 pages, 7 figures
arxiv created 2013/02/08 · openalex publication_date 2013/02/08 · arxiv updated 2013/02/11 · openalex created_date 2022/10/02 · openalex updated_date 2026/07/28
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.