相关论文: Same and interconvertible high-pressure ice phases
Among the over eighteen different forms of water ice, only the common hexagonal phase and a cubic phase are present in nature on Earth. The existence of these two polytypes, almost degenerate in energy, represents one of the most important…
In molecular dynamics simulations of soft glass-formers interacting via repulsions, we find that the glass transition temperature, dynamical heterogeneity, and glass fragility reach their maxima at the same crossover pressure $P_d$. Our…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
The properties of some forms of water ice reserve still intriguing surprises. Besides the several stable or metastable phases of pure ice, solid mixtures of water with gases are precursors of other ices, since in some cases they may be…
We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…
By employing the exact-diagonalization method, we revisit the ground-state phase diagram of the Haldane-Hubbard model on the honeycomb lattice with staggered sublattice potentials. The phase diagram includes the band insulator, Mott…
We show that the quasi-skutterudite superconductor Sr_3Ir_4Sn_{13} undergoes a structural transition from a simple cubic parent structure, the I-phase, to a superlattice variant, the I'-phase, which has a lattice parameter twice that of the…
The 5d-transition metal pyrochlore oxide Cd2Re2O7, which was recently suggested to be a prototype of the spin-orbit-coupled metal [Phys. Rev. Lett. 115, 026401 (2015)], exhibits an inversion-symmetry breaking (ISB) transition at 200 K and a…
We report results of molecular dynamics simulations of amorphous ice for pressures up to 22.5 kbar. The high-density amorphous ice (HDA) as prepared by pressure-induced amorphization of Ih ice at T=80 K is annealed to T=170 K at various…
We investigate the quantum phases of monodispersed bosonic gases confined to a triangular lattice and interacting via a class of soft-shoulder potentials. The latter correspond to soft-core potentials with an additional hard-core onsite…
Predictions and discoveries of new phases of superfluid $^3$He in confined geometries, as well as novel topological excitations confined to surfaces and edges of near a bounding surface of $^3$He, are driving the fields of superfluid $^3$He…
Tuning superconductivity in topological materials by means of chemical substitution, electrostatic gating, or pressure is thought to be an effective route towards realizing topological superconductivity with their inherent Majorana…
Intercalation and stacking order modulation are two active ways in manipulating the interlayer interaction of transition metal dichalcogenides (TMDCs), which lead to a variety of emergent phases and allow for engineering material…
We study the isotope effect on the temperature of the proton order/disorder phase transition between ice XI and ice Ih, using the quasiharmonic approximation combined with \textit{ab initio} density functional theory calculations. We show…
The physical properties of arbitrary half-integer spins $F = N - 1/2$ fermionic cold atoms trapped in a one-dimensional optical lattice are investigated by means of a low-energy approach. Two different superfluid phases are found for $F \ge…
We use Monte Carlo techniques and analytical methods to study the phase diagram of the M--component Widom-Rowlinson model on the bcc-lattice: there are M species all with the same fugacity z and a nearest neighbor hard core exclusion…
Bose-Einstein condensation (BEC) in cold gases can be turned on and off by an external potential, such as that presented by an optical lattice. We present a model of this phenomenon which we are able to analyze rigorously. The system is a…
We study boundary induced phase transitions in a driven lattice gas exhibiting metastability. The phase diagram for open systems, parameterized by the input and output rates, consists of two regions corresponding to the free flow and jammed…
Some highly unusual features of a lipid-water liquid crystal are revealed by high pressure x-ray diffraction, light scattering and dilatometric studies of the lamellar (bilayer $L_{\alpha}$) to nonlamellar inverse hexagonal ($H_{II}$) phase…
First-principles calculations are performed for electronic structures of two high pressure phases of solid selenium, $\beta$-Po and bcc. Our calculation reproduces well the pressure-induced phase transition from $\beta$-Po to bcc observed…