相关论文: Monte Carlo simulation of equilibrium L1_0 orderin…

First, second and third nearest neighbor pair mixing potentials for equiatomic FePt alloys were calculated from first principles by the Connolly-Williams method within the canonical cluster expansion formalism. Using the mixing potentials…

Achieving the compositionally ordered state in a substitutional alloy of two or more species can often be even critical for improving its functional properties. To produce a highly ordered alloy, a longtime high-temperature (up to T=1000 K)…

The kinetics of order-disorder transition of FePt nanoparticles during high temperature annealing is theoretically investigated. A model is developed to address the influence of large surface to volume ratio of nanoparticles on both the…

Ordering processes in fcc-alloys with composition A_3B (like Cu_3Au, Cu_3Pd, CoPt_3 etc.) are investigated by Monte Carlo simulation within a class of lattice models based on nearest-neighbor (NN) and second-neighbor (NNN) interactions.…

The phase stability of NiAl clusters of nanometer size was studied by using the embedded atom model and Monte Carlo simulation techniques. For temperatures of 500 and 1000 K and for a range of compositions below 70 at.% Al, the equilibrium…

Monte Carlo methods are used to study the phase transition in ammonium chloride from the orientationally ordered $\delta$ phase to the orientationally disordered $\gamma$ phase. An effective pair potential is used to model the interaction…

Nd_0.5 Ca_0.5 MnO_3 (NCMO) nanoparticles (average diameter ~ 20 and 40 nm) are synthesized by polymeric precursor sol-gel method and characterized by X- ray diffraction, transmission electron microscopy (TEM), selective area electron…

We report the mechanisms of atomic ordering in Fe$_{1-x}$Pt$_{x}$ alloys using density functional theory (DFT) and machine-learning interatomic potential Monte Carlo (MLIP-MC) simulations. We clarified that the formation enthalpy of the…

We report results of long timescale adaptive kinetic Monte Carlo simulations aimed at identifying possible molecular reordering processes on both proton-disordered and ordered (Fletcher) basal plane (0001) surfaces of hexagonal ice. The…

Electric dipoles of water molecules, enclosed singly in regularly spaced nanopores of a cordierite crystal, become ordered at low temperature due to their mutual interaction and show the frequency dependence of their dielectric…

Performing Monte Carlo simulations we study the temperature dependent self--organization of magnetic moments coupled to itinerant electrons in a finite--size one--dimensional nanostructure proximitized to a superconducting reservoir. At low…

The latent heat (L) associated with the orbital order-disorder transition at T_JT is found to depend significantly on the average particle size (d) of LaMnO3. It rises slowly with the decrease in d down to ~100 nm and then jumps by more…

We study the effect of fluctuations in opening angle of bent-core molecules on stability of the nematic phases. The molecules are built out of two Gay-Berne centers of $\kappa = 4$, $\kappa ' = 5$, $\mu = 1$ and $\nu = 2$, each…

Employing Monte-Carlo simulation techniques we investigate the statistical properties of equally charged particles confined in a one-dimensional box trap and detect a crossover from a crystalline to a cluster phase with increasing…

An extensive equilibrium Monte Carlo simulation is performed on the 3D isotropic Heisenberg SG model with the random nearest-neighbor Gaussian coupling, with particular interest in its chiral-glass (CG) and spin-glass (SG) orderings. For…

A FePd alloy was nanostructured by severe plastic deformation following two different routes: ordered and disordered states were processed by high pressure torsion (HPT). A grain size in a range of 50 to 150 nm is obtained in both cases.…

Magnetic nanoparticles of La0.67Sr0.33MnO3 (LSMO) manganite with mean particle sizes of 13, 16, 18 and 21 nm were prepared by the sol-gel method. The crystal structure and mean particle size of the synthesized powders were estimated by…

FePt nanoparticles are known to exhibit reduced L1$_0$ order with decreasing particle size. The reduction in order reduces the magnetic anisotropy and the thermal stability of the direction of magnetization of the particle. The phenomenon…

We have performed Monte Carlo simulations to investigate the temperature dependence of the ordering of the side chains of the X-shape liquid crystal molecules which are arranged in a hexagonal array. Each hexagon contains six side chains,…

We report nanoscale inter-particle magnetic orderings in self-assemblies of Fe3O4 nanoparticles (NPs), and the emergence of inter-particle antiferromagnetic (AF) (super-antiferromagnetic) correlations near the coercive field at low…