We evaluate the free energy of the fluid and crystal phases for the ST2 potential [F.H. Stillinger and A. Rahman, J. Chem. Phys. 60, 1545 (1974)] with reaction field corrections for the long-range interactions. We estimate the phase coexistence boundaries in the temperature-pressure plane, as well as the gas-liquid critical point and gas-liquid coexistence conditions. Our study frames the location of the previously identified liquid-liquid critical point relative to the crystalline phase boundaries, and opens the way for exploring crystal nucleation in a model where the metastable liquid-liquid critical point is computationally accessible.
@article{arxiv.1502.06502,
title = {Phase diagram of the ST2 model of water},
author = {Frank Smallenburg and Peter H. Poole and Francesco Sciortino},
journal= {arXiv preprint arXiv:1502.06502},
year = {2016}
}