Recent discoveries of dynamic ice VII and superionic ice highlight the importance of ionic diffusions in discriminating high-pressure (P) water phases. The rare event nature and the chemical bond breaking associated with these diffusions, however, make extensive simulations of these processes unpractical to ab initio and inappropriate for force field based methods. Using a first-principles neural network potential, we performed a theoretical study of water at 5–70 GPa and 300–3000 K. Long-time dynamics of protons and oxygens were found indispensable in discriminating several subtle states of water, characterized by proton’s and oxygen ion’s diffusion coefficients and the distribution of proton’s displacements. Within dynamic ice VII, two types of proton transfer mechanisms, i.e., translational and rotational transfers, were identified to discriminate this region further into dynamic ice VII T and dynamic ice VII R. The triple point between ice VII, superionic ice (SI), and liquid exists because the loosening of the bcc oxygen skeleton is prevented by the decrease of interatomic distances at high P’s. The melting of ice VII above ∼40 GPa can be understood as a process of two individual steps: the melting of protons and the retarded melting of oxygens, responsible for the forming of SI. The boundary of the dynamic ice VII and SI lies on the continuation line ice VII’s melting curve at low P’s. Based on these, a detailed phase diagram is given, which may shed light on studies of water under P’s in a wide range of interdisciplinary sciences.
The excess free energy
of a liquid relative to an Einstein crystal
reference state is calculated without going through a first-order
phase transition. This is accomplished by going through an arrested
glassy state to avoid a direct liquid to gas or liquid to crystal
transition. The method is demonstrated by calculating the free energy
difference between liquid water and ice Ih using the TIP4P and WAIL
water models. TIP4P ice Ih melts at 232 ± 1 K, in close agreement
with other estimates in the literature. WAIL ice melts at 272 ±
1 K, in good agreement with that of real water, which serves as a
good validation of the quality of the WAIL model. The glassy intermediate
method is easy to implement and amicable to parallel executions. We
expect this method to have broad applications for calculating the
liquid excess free energies for other materials.
CaSO4·0.5H2O whiskers were successfully synthesized by hydrothermal process, in which phosphogypsum (PG) was employed as precursors. The effect of the hexadecyltrimethylammonium bromide (CTAB) on the formation of phosphogypsum-based CaSO4·0.5H2O whiskers was investigated in details. Results indicated that the average diameter and length of as-prepared CaSO4·0.5H2O whiskers with rough surface were about 0.15-2.5μm and 10-50 μm, respectively. The added CTAB templates would effectively guided the selective growth of CaSO4·0.5H2O particles which led to formation of whiskers with high aspect ratios.
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