相关论文: Modelling the atomic structure of very high-densit…
Amorphous materials of homogeneous structures usually suffer from nonuniform deformation under shear, which can develop into shear localization and eventually destructive shear band. One approach to tackle this issue is to introduce an…
The tenfold classification of topological phases enumerates all strong topological phases for both clean and disordered systems. These strong topological phases are connected to the existence of robust edge states. However, in addition to…
We numerically study structural properties of mechanically stable packings of hard spheres (HS), in a wide range of packing fractions $0.53 \le \phi \le 0.72$. Detailed structural information is obtained from the analysis of orientational…
The thermodynamics of H/{\alpha}-Zr solid solution and zirconium hydride phases were studied using density functional theory. Disorder in {\zeta}, {\gamma} and {\delta} hydrides and solid solutions were modelled using a statistically…
The configurational entropy of ice is calculated by thermodynamic integration from high to low temperatures. We use Monte Carlo simulations with a simple energy model which reproduces the Bernal-Fowler ice rules. This procedure is found to…
Consistency between theory predictions and measurements and calculations revealed that the skin of ice, containing water molecules with fewer than four neighbours, forms a supersolid phase that is highly polarized, elastic, hydrophobic,…
We present a phase diagram for water confined to cylindrical silica nanopores in terms of pressure, temperature and pore radius. The confining cylindrical wall is hydrophilic and disordered, which has a destabilizing effect on ordered water…
Directional solidification of water-based solutions has emerged as a versatile technique for templating hierarchical porous materials. However, the underlying mechanisms of pattern formation remain incompletely understood. In this work, we…
We discuss the behavior of a crystalline surface with a disordered substrate. We focus on the possible existence of a {\em super-rough} glassy phase, with height-height correlation functions which vary as the square logarithm of the…
We propose a simple geometric recipe for constructing phase diagrams for a general class of vertex models obeying the ice rule. The disordered phase maps onto the intersecting loop model which is interesting in its own right and is related…
In {\delta}-Ag2/3V2O5 with charge degrees of freedom in V, it is known that the charge ordering state and physical properties of V that appear at low temperatures depend strongly on the ordering state of Ag. In this study, we focused on the…
The structural properties of dense random packings of identical hard spheres (HS) are investigated. The bond order parameter method is used to obtain detailed information on the local structural properties of the system for different…
The 3d Heisenberg model is studied from a dual point of view. It is shown that the disordered phase corresponds to condensation of vortices in the vacuum, and the critical indices are computed from the corresponding disorder parameter.
Microcanonical Monte Carlo simulations of a polydisperse soft-spheres model for liquids and colloids have been performed for very large polydispersity, in the region where a phase-separation is known to occur when the system (or part of it)…
When an ice crystal is born from liquid water two key changes occur: (i) the molecules order; and (ii) the mobility of the molecules drops as they adopt their lattice positions. Most research on ice nucleation (and crystallization in…
Amorphous carbon (a-C) formed under energetic atom deposition and by cooling of a melt by MD simulations in a wide $P,T$-range is investigated. Simulations of a-C formation with atomic beam deposition reveal a sharp GLC-to-DLC transition…
Doping the hydrogen-disordered phases of ice V, VI and XII with hydrochloric acid (HCl) has led to the discovery of their hydrogen-ordered counterparts ices XIII, XV and XIV. Yet, the mechanistic details of the hydrogen-ordering phase…
We report torsional oscillator supersolid studies of highly disordered samples of solid $^4$He. In an attempt to approach the amorphous or glassy state of the solid, we prepare our samples by rapid freezing from the normal phase of liquid…
We investigate the dynamical evolution of a thermodynamically unstable crystal surface into a hill-and-valley structure. We demonstrate that, for quasi one-dimensional ordering, the equation of motion maps exactly to the modified…
Molecular process of crystallization from an oriented amorphous state was reproduced by molecular dynamics simulation for a realistic polyethylene model. Initial oriented amorphous state was obtained by uniaxial drawing an isotropic glassy…