相关论文: 2D ice from first principles: structures and phase…
We report the structural, vibrational and electrical transport properties up to 16 GPa of the 1T-TiTe2, a prominent layered 2D system, which is predicted to show a series of topologically trivial - nontrivial transitions under hydrostatic…
We study a frustrated dipolar array recently manufactured lithographically by Wang {\em et al.} [Nature {\bf 439}, 303 (2006)] in order to realize the square ice model in an artificial structure. We discuss models for thermodynamics and…
We study finite temperature properties of four dimensional QCD-like gauge theories in the gauge theory/gravity duality picture. The gravity dual contains two deformed 5d AdS metrics, with and without a black hole, and a dilaton. We study…
Using molecular dynamics simulations we study the dynamics of a water-like TIP5P model of water in hydrophilic and hydrophobic confinement. We find that in case of extreme nanocofinement such that there is only one molecular layer of water…
We discuss the problem of proton motion in Hydrogen bond materials with special focus on ice. We show that phenomenological models proposed in the past for the study of ice can be recast in terms of microscopic models in close relationship…
In this work, we show that, due to the alternating orientation of the spins in the ground state of the artificial square spin ice, the influence of a set of spins at a certain distance of a reference spin decreases faster than the expected…
We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…
We study the interaction between incompressible viscous fluids and multilayered elastic structures in a 3D/2D/3D framework, where a 3D fluid interacts with a 2D thin elastic layer, coupled to a 3D thick elastic solid. The system is driven…
Knowing the phase transformations in dense water ice is key to unraveling the peculiar geophysical properties of Uranus and Neptune, whose stratified interior models predict a thick ice layer beneath a convective ionic fluid layer. In the…
We investigate the phase behavior of a single-component system in 3 dimensions with spherically-symmetric, pairwise-additive, soft-core interactions with an attractive well at a long distance, a repulsive soft-core shoulder at an…
We investigate the stability, the dynamical properties and melting of a two-dimensional (2D) Wigner crystal (WC) of classical Coulombic particles in a bi-layer structure. Compared to the single-layer WC, this system shows a rich phase…
We consider the scenario of a magnetic field orthogonal to a front separating two media of different temperatures and densities, such as cold and warm interstellar gas, in a 2-D plane-parallel geometry. A linear stability analysis is…
Based on first-principles simulations and calculations, we explore the evolution of crystal structure, electronic structure and transport properties of quasi 2D layered PdS2 under uniaxial stress and hydrostatic pressure. The coordination…
Sea ice is highly complex due to the inhomogeneity of the physical properties (e.g. temperature and salinity) as well as the permeability and mixture of water and a matrix of sea ice and/or sea ice crystals. Such complexity has proven…
We investigate the phase behaviour of a two-dimensional colloidal model system of ultra-soft particles on a substrate which varies periodically along one spatial direction. Our calculations are based on mean-field density functional theory…
Ice systems are prototypes of locally constrained dynamics. This is exemplified in Coulomb-liquid phases where a large space of configurations is sampled, each satisfying local ice rules. Dynamics proceeds through `flipping' rings, i.e.,…
Most water in the universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning and free energy methods to…
The thermodynamic stabilities of various phases of the nitrides of the platinum metal elements are systematically studied using density functional theory. It is shown that for the nitrides of Rh, Pd, Ir and Pt two new crystal structures, in…
Low-buckled silicene, germanene, and stanene are group$-IV$ graphene allotropes. They form a honeycomb lattice out of two interpenetrating ($A$ and $B$) triangular sublattices that are vertically separated by a small distance $\Delta_z$.…
We study in this work the dynamics of a collection of identical hollow spheres (ping-pong balls) that rest on a horizontal metallic grid. Fluidization is achieved by means of a turbulent air current coming from below. The upflow is adjusted…