The phase diagram of ice: a quasi-harmonic study based on a flexible water model

The phase diagram of ice is studied by a quasi-harmonic approximation. The free energy of all experimentally known ice phases has been calculated with the flexible q-TIP4P/F model of water. The only exception is the high pressure ice X, in which the presence of symmetric O-H-O bonds prevents its modeling with this empirical interatomic potential. The simplicity of our approach allows us to study ice phases at state points of the T-P plane that have been omitted in previous simulations using free energy methods based on thermodynamic integration. The effect in the phase diagram of averaging the proton disorder that appears in several ice phases has been studied. It is found particularly relevant for ice III, at least for cell sizes typically used in phase coexistence simulations. New insight into the capability of the employed water model to describe the coexistence of ice phases is presented. We find that the H-ordered ices IX and XIV, as well as the H-disordered ice XII, are particularly stable for this water model. This fact disagrees with experimental data. The unexpected large stability of ice IX is a property related to the TIP4P-character of the water model. Only after omission of these three stable ice phases, the calculated phase diagram becomes in reasonable qualitative agreement to the experimental one in the T-P region corresponding to ice Ih, II, III, V, and VI. The calculation of the phase diagram in the quantum and classical limits shows that the most important quantum effect is the stabilization of ice II due to its lower zero-point energy when compared to that one of ices Ih, III, and V.Comment: 13 pages, 8 figures, 5 table

Taming of Modulation Instability by Spatio-Temporal Modulation of the Potential

Spontaneous pattern formation in a variety of spatially extended nonlinear system always occurs through a modulation instability: homogeneous state of the system becomes unstable with respect to growing modulation modes. Therefore, the manipulation of the modulation instability is of primary importance in controlling and manipulating the character of spatial patterns initiated by that instability. We show that the spatio-temporal periodic modulation of the potential of the spatially extended system results in a modification of its pattern forming instability. Depending on the modulation character the instability can be partially suppressed, can change its spectrum (for instance the long wave instability can transform into short wave instability), can split into two, or can be completely eliminated. The latter result is of especial practical interest, as can be used to stabilize the intrinsically unstable system. The result bears general character, as it is shown here on a universal model of Complex Ginzburg-Landau equations in one and two spatial dimension (and time). The physical mechanism of instability suppression can be applied to a variety of intrinsically unstable dissipative systems, like self-focusing lasers, reaction-diffusion systems, as well as in unstable conservative systems, like attractive Bose Einstein condensates.Comment: 5 pages, 4 figures, 1 supplementary video fil