Related papers: Molecular dynamics simulation of the order-disorde…
The transition between the gas-, supercritical-, and liquid-phase behaviour is a fascinating topic which still lacks molecular-level understanding. Recent ultrafast two-dimensional infrared spectroscopy experiments suggested that the…
Melting of uranium dioxide (UO2) nanocrystals has been studied by molecular dynamics (MD) simulation. Ten recent and widely used sets of pair potentials were assessed in the rigid ion approximation. Both isolated (in vacuum) and periodic…
Liquid electrolytes adsorbed at the surface of metallic electrodes display a multitude of structures that can largely differ from the parent bulk system, both in terms of composition and local organization. In particular, the existence of…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
Precise prediction of phase diagrams in molecular dynamics (MD) simulations is challenging due to the simultaneous need for long time scales, large length scales and accurate interatomic potentials. We show that thermodynamic integration…
We develop a first-principles scheme to study ferroelectric phase transitions for perovskite compounds. We obtain an effective Hamiltonian which is fully specified by first-principles ultra-soft pseudopotential calculations. This approach…
We perform a direct numerical simulation (DNS) of the forced, incompressible two-dimensional Navier-Stokes equation coupled with the FENE-P equations for the polymer-conformation tensor. The forcing is such that, without polymers and at low…
Nanocrystalline metals contain a large fraction of high-energy grain boundaries, which may be considered as glassy phases. Consequently, with decreasing grain size, a crossover in the deformation behaviour of nanocrystals to that of…
Vacuum breakdowns in particle accelerators and other devices operating at high electric fields is a common problem in the operation of these devices. It has been proposed that the onset of vacuum breakdowns is associated with appearance of…
We use a new variant of Molecular Static method for simulation of the atomic structure near nanovoids. In our model an iterative procedure is employed, in which the atomic structure in the void vicinity and the parameter determining the…
Ferroelectricity in BaTiO3 was observed nearly eighty years ago, but the mechanism underlying its ferroelectric-paraelectric phase transition remains elusive. The order-disorder transition has been recognized as playing a critical role,…
Nucleation of a solid in solid is initiated by the appearance of distinct dynamical heterogeneities, consisting of `active' particles whose trajectories show an abrupt transition from ballistic to diffusive, coincident with the…
We show that a ferro-electric quantum phase transition can be driven by the dipolar interaction of polar molecules in the presence a micro-wave field. The obtained ferro-electricity crucially depends on the harmonic confinement potential,…
A transition in a spheroidal particle from the paraelectric to the ferroelectric phase as well as dynamic susceptibility are studied without approximation in the paraphase. It is assumed that the surface charge is compensated and the…
We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of…
We numerically study the dynamics of quasi-two dimensional cholesteric liquid crystal droplets in the presence of a time-dependent electric field, rotating at constant angular velocity. A surfactant sitting at droplet interface is also…
We have proposed the polarization rotation theory to understand the underlying physics of the large piezoelectric effect in ferroelectric crystals by referring to the coherent rotation model in ferromagnetism. When both the electric field…
Using the classical density functional theory of freezing and Monte Carlo computer simulations, we explore the liquid-crystalline phase behavior of hard rectangles on flat and cylindrical manifolds. Moreover, we study the effect of a static…
Molecular dynamics simulations on tensile deformation of initially defect free single crystal copper nanowire oriented in <001>{100} has been carried out at 10 K under adiabatic and isothermal loading conditions. The tensile behaviour was…
Bounded charges induced by the polarization gradient in finite-size ferroelectrics are known to produce the unfavorable depolarization electric field that suppresses the uniform ferroelectric state. To reduce the depolarization energy the…