相关论文: First-principles statistical mechanics approach to…
We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory and temperature-dependent phonon frequencies can be…
Using a modified Lennard-Jones model for elliptic particles and spherical impurities, we present results of molecular dynamics simulation in two dimensions. In one-component systems of elliptic particles, we find an orientation phase…
A combination of first principle molecular dynamics (MD) simulations with a rate equation model (MD-RE approach) is presented to study the trapping and the scattering of rare gas atoms from metal surfaces. The temporal evolution of the atom…
We present two recent applications of lattice-gas modeling techniques to electrochemical adsorption on catalytically active metal substrates: urea on Pt(100) and (bi)sulfate on Rh(111). Both involve the specific adsorption of small…
Ordering at arbitrarily high temperature - entropic order - has been argued to take place in a class of generalized Ising models parameterised by a real interaction parameter $p$ when $p\ge 1$. We give a rigorous proof of this conjecture.…
Discrete lattice simulations of an one-dimensional phi^4 theory coupled to an external heat bath are being carried out. Great care is taken to remove the effects of lattice discreteness and finite size and to establish the correct…
In this paper we investigate by means of first-principles density functional theory calculations the (111) surface of the Ag-Cu alloy under varying conditions of pressure of the surrounding oxygen atmosphere and temperature. This alloy has…
Ab initio thermodynamics is a widespread, computationally efficient approach to predict the stable configuration of a surface in contact with a surrounding (gas or liquid) environment. In a prevalent realization of this approach, this…
Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…
We perform a microcanonical study of classical lattice phi^4 field models in 3 dimensions with O(n) symmetries. The Hamiltonian flows associated to these systems that undergo a second order phase transition in the thermodynamic limit are…
Variations with oxygen concentration of titanium lattice parameters are obtained by means of ab initio calculations, considering the impact of oxygen ordering. The quasiharmonic approximation is used to take into account the thermal…
In this work, we use the first-principle density-functional approach to study the electronic structure of a H atom adsorbed on the ideal Pt(111) and vicinal Pt(211) and Pt(331) surfaces. Full three-dimensional potential-energy surfaces (3D…
Heating a long-range ordered adsorbate phase beyond its stability temperature does not necessarily result in a disordered phase, it can also break up into heavily fluctuating ordered domains. Temporal and/or spatial averaging over these…
We investigate experimentally the dynamic phase transition of a two-dimensional active nematic layer interfaced with a passive liquid crystal. Under a temperature ramp that leads to the transition of the passive liquid into a highly…
Using Brownian Dynamics, we study the dynamical behavior of a polymer grafted onto an adhesive surface close to the mechanically induced adsorption-stretching transition. Even though the transition is first order, (in the infinite chain…
First-principles prediction of lattice thermal conductivity $\kappa_L$ of strongly anharmonic crystals is a long-standing challenge in solid state physics. Making use of recent advances in information science, we propose a systematic and…
The phase behaviour of the Lebwohl-Lasher lattice gas model (one of the simplest representations of a nematogenic fluid) confined in a slab is investigated by means of extensive Monte Carlo simulations. The model is known to yield a first…
We offer the parameter, interpreted as the "chemical potential", which is sensitive to the first order phase transition: it must decrease with number of evaporating (produced) particles (hadrons) if the (interacting hadron or/and QCD…
The simplified model of first-order transition in a media with frozen long-range transition-temperature disorder is considered. It exhibits the smearing of the transition due to appearance of the intermediate inhomogeneous phase with…
Lattice models are crucial for studying thermodynamic properties in many physical, biological and chemical systems. We investigate Lattice Restricted Primitive Model (LRPM) of electrolytes with different discretization parameters in order…