Related papers: Molecular dynamics simulation of the order-disorde…
While it is well established that elevated temperatures can induce surface roughening of metal surfaces, the effect of a high electric field on the atomic structure at ambient temperature has not been investigated in detail. Here we show…
Hysteretic switching of domain states is a salient character of all ferroic materials and the foundation for their multifunctional applications. Ferro-rotational order is emerging as a new type of ferroic order featuring structural…
We propose a two-stage mechanism for the rotational surface disordering phase transition of a molecular crystal, as realized in C$_{60}$ fullerite. Our study, based on Monte Carlo simulations, uncovers the existence of a new intermediate…
We have studied the pressure-induced structural transition of ZnO nanocrystals using constant pressure molecular dynamics simulations for finite system. We have observed the transition from the fourfold coordination wurtzite to the sixfold…
Experimental investigations of the phase transition in GeTe provide contradictory conclusions regarding the nature of the phase transition. Considering growing interest in technological applications of GeTe, settling these disputes is of…
The question on the dominant driving mechanism (displacive or order-disorder) at each structural phase transition of KNbO3 is investigated by means of molecular dynamics simulations. To this purpose, we first develop a shell model by…
Since a rigorous microscopic treatment of a nematic fluid system based on a pairwise interaction potential is immensely complex we had introduced a simple mean field potential which was a modification of the Maier-Saupe potential in a…
Ferroelectric vortices formed through complex lattice-charge interactions have great potential in applications for future nanoelectronics such as memories. For practical applications, it is crucial to manipulate these topological states…
Using a simple mathematical model, we demonstrate that statistical kinetics of phase-transforming nanoparticles in porous electrodes results in macroscopic non-monotonic transient currents, which could be misinterpreted as the nucleation…
The majority of magnetoelectric crystals show complex temperature-magnetic field or temperature-pressure phase diagrams with alternating antiferromagnetic incommensurate, magnetoelectric, and commensurate phases. Such phase diagrams occur…
By means of NMR experiment and MD computer simulation we investigate the dynamical properties of a chloroadamantane orientationally disordered crystal. We find a plastic-plastic dynamical transition at T_x ~ 330 K in the pico-nanosecond…
Molecular ferroelectrics have captured immense attention due to their superiority over inorganic oxide ferroelectrics, such as environmentally friendly, low-cost, flexible, foldable. However, the mechanisms of ferroelectric switching and…
We report the experimental determination of the structure and response to applied electric field of the lower-temperature nematic phase of the previously reported calamitic compound 4-[(4-nitrophenoxy)carbonyl]phenyl2,4-dimethoxybenzoate…
Electric field-induced studies, including phase transition and polarization hysteresis, for ferroelectric HfO2 at the atomic scale are critical since they can largely affect its application in ferroelectric and dielectric devices. However,…
Molecular dynamics simulation have shown that after initial surface melting, nanowires can melt via two mechanisms: an interface front moves towards the wire centre; the growth of an instability at the interface can cause the solid to…
In this paper we study the size effects of the ferroelectric nanotube and nanowire phase diagrams and polar properties allowing for radial stress and depolarization field influence. The approximate analytical expression for the…
We have utilized neutron powder diffraction to probe the crystal structure of layered Na$_{x}$CoO$_{2}$ near the half doping composition of $x=$0.46 over the temperature range of 2 to 600K. Our measurements show evidence of a dynamic…
Ferroelectric ordering in liquids is a fundamental question of physics. Here, we show that ferroelectric ordering of the molecules causes formation of recently reported splay nematic liquid-crystalline phase. As shown by dielectric…
Recent experiments have reported that ferroelectric nanoparticles have drastic effects on nematic liquid crystals--increasing the isotropic-nematic transition temperature by about 5 K, and greatly increasing the sensitivity to applied…
We present a detailed study of the structural behavior and polarization reversal mechanism in phase III of KNO$_3$, an unusual ferroelectric material in which the nitrate groups rotate during polarization reversal. This material was one of…