Related papers: First-principles statistical mechanics approach to…
At low temperatures, some lattice spin models with simple ferromagnetic or antiferromagnetic interactions (for example nearest-neighbour interaction being isotropic in spin space on a bipartite three-dimensional lattice) produce…
We numerically elucidate the microscopic mechanisms controlling the relaxation dynamics of a three-dimensional lattice glass model that has static properties compatible with the approach to a random first-order transition. At low…
We report recent simulation results which might indicate the existence of a new low-temperature "phase" in an Ising lattice gas, driven into a non-equilibrium steady state by an external field. It appears that this "phase", characterized by…
The structure and dynamics of atomic oxygen adsorbed on Ag(410) and Ag(210) surfaces have been investigated using density functional theory. Our results show that the adsorption configuration in which O adatoms decorate the upper side of…
The statement that any phase transition is related to the appearance or disappearance of long-range spatial correlations precludes a finite transition temperature in one-dimensional (1D) systems. In this paper we demonstrate that the 1D…
The oxidized Ag(111) surface has been studied by a combination of experimental and theoretical methods, scanning tunneling microscopy (STM), x-ray photoelectron spectroscopy (XPS), and density functional theory (DFT). A large variety of…
Methane pyrolysis provides a scalable alternative to conventional hydrogen production methods, avoiding greenhouse gas emissions. However, high operating temperatures limit economic feasibility on an industrial scale. A major scientific…
An asymmetrical 2D Ising model with a zigzag surface, created by diagonally cutting a regular square lattice, has been developed to investigate the thermodynamics and phase transitions on surface by the methodology of recursive lattice,…
The deposition of nanometer-scale particles is of significant interest in various industrial processes. While these particles offer several advantages, their deposition can have detrimental effects, such as reducing the heat transfer…
A microcanonical first order transition, connecting a clustered to a homogeneous phase, is studied from both the thermodynamic and dynamical point of view for a N-body Hamiltonian system with infinite-range couplings. In the microcanonical…
We investigate the behavior of colloidal suspensions with different volume fractions confined between parallel walls under a range of steady shears. We model the particles using molecular dynamics (MD) with full hydrodynamic interactions…
We calculate superconducting transition temperatures ($T_{\rm c}$) in sulfur hydrides H$_{2}$S and H$_{3}$S from first principles using the density functional theory for superconductors. At pressures of $\lesssim$150 GPa, the high values of…
We determine the asymptotic speed of the first-passage percolation process on some ladder-like graphs (or width-2 stretches) when the times associated with different edges are independent and exponentially distributed but not necessarily…
We consider various sufficiently nonlinear sigma models for nematic liquid crystal ordering of RP^{N-1} type and of lattice gauge type with continous symmetries. We rigorously show that they exhibit a first-order transition in the…
The scattering potential of the defects on Ge(001) surfaces is investigated by first-principles methods. The standing wave in the spatial map of the local density of states obtained by wave function matching is compared to the image of the…
We introduce a family of two-dimensional lattice models of quasicrystals, using a range of square hard cores together with a soft interaction based on an aperiodic tiling set. Along a low temperature isotherm we find, by Monte Carlo…
We review recent progress on the zero-range process, a model of interacting particles which hop between the sites of a lattice with rates that depend on the occupancy of the departure site. We discuss several applications which have…
The possible importance of oxide formation for the catalytic activity of transition metals in heterogenous oxidation catalysis has evoked a lively discussion over the recent years. On the more noble transition metals (like Pd, Pt or Ag) the…
When studied at finite temperature, Yang-Mills theories in $3+1$ dimensions display the presence of confinement/deconfinement phase transitions, which are known to be of first order -- the $SU(2)$ gauge theory being the exception.…
A gas-liquid type of phase transition is found based on the particle dynamics on radius-$R$ circle in which the coordinate appears as the angle-variable of 1D XY-model. Due to the specific appearance of compact-space radius (volume) in the…