Monte Carlo study of the relation between vacancy diffusion and domain growth in two-dimensional binary alloys

Domain growth in a two-dimensional binary alloy is studied by means of Monte Carlo simulation of an ABV model. The dynamics consists of exchanges of particles with a small concentration of vacancies. The influence of changing the vacancy concentration and finite-size effects has been analyzed. Features of the vacancy diffusion during domain growth are also studied. The anomalous character of the diffusion due to its correlation with local order is responsible for the obtained fast-growth behavior.

Monte Carlo simulation of interface alloying

An Ising-like model, with interactions ranging up to next-nearest-neighbor pairs, is used to simulate the process of interface alloying. Interactions are chosen to stabilize an intermediate "antiferromagnetic" ordered structure. The dynamics proceeds exclusively by atom-vacancy exchanges. In order to characterize the process, the time evolution of the width of the intermediate ordered region and the diffusion length is studied. Both lengths are found to follow a power-law evolution with exponents depending on the characteristic features of the model.

Monte Carlo Study of the Growth of L12 ordered domains in fcc A3B binary alloys

A Monte Carlo study of the late time growth of L12-ordered domains in a fcc A3B binary alloy is presented. The energy of the alloy has been modeled by a nearest-neighbor interaction Ising Hamiltonian. The system exhibits a fourfold degenerated ground state and two kinds of interfaces separating ordered domains: flat and curved antiphase boundaries. Two different dynamics are used in the simulations: the standard atom-atom exchange mechanism and the more realistic vacancy-atom exchange mechanism. The results obtained by both methods are compared. In particular we study the time evolution of the excess energy, the structure factor and the mean distance between walls. In the case of atom-atom exchange mechanism anisotropic growth has been found: two characteristic lengths are needed in order to describe the evolution. Contrarily, with the vacancyatom exchange mechanism scaling with a single length holds. Results are contrasted with existing experiments in Cu3Au and theories for anisotropic growth.

Modeling premartensitic effects in Ni2MnGa: A mean-field and Monte Carlo simulation study

ic first-order transition line ending in a critical point. This critical point is responsible for the existence of large premartensitic fluctuations which manifest as broad peaks in the specific heat, not always associated with a true phase transition. The main conclusion is that premartensitic effects result from the interplay between the softness of the anomalous phonon driving the modulation and the magnetoelastic coupling. In particular, the premartensitic transition occurs when such coupling is strong enough to freeze the involved mode phonon. The implication of the results in relation to the available experimental data is discussed.

Comparison between molecular dynamics abd Monte Carlo simulations of an ordering process in a binary alloy

Ordering in a binary alloy is studied by means of a molecular-dynamics (MD) algorithm which allows to reach the domain growth regime. Results are compared with Monte Carlo simulations using a realistic vacancy-atom (MC-VA) mechanism. At low temperatures fast growth with a dynamical exponent x>1/2 is found for MD and MC-VA. The study of a nonequilibrium ordering process with the two methods shows the importance of the nonhomogeneity of the excitations in the system for determining its macroscopic kinetics.

Magnetic phase separation in ordered alloys

We present a lattice model to study the equilibrium phase diagram of ordered alloys with one magnetic component that exhibits a low temperature phase separation between paramagnetic and ferromagnetic phases. The model is constructed from the experimental facts observed in Cu3-xAlMnx and it includes coupling between configurational and magnetic degrees of freedom that are appropriate for reproducing the low temperature miscibility gap. The essential ingredient for the occurrence of such a coexistence region is the development of ferromagnetic order induced by the long-range atomic order of the magnetic component. A comparative study of both mean-field and Monte Carlo solutions is presented. Moreover, the model may enable the study of the structure of ferromagnetic domains embedded in the nonmagnetic matrix. This is relevant in relation to phenomena such as magnetoresistance and paramagnetism

Two-dimensional clusters of liquid 4He

The binding energies of two-dimensional clusters (puddles) of¿4He are calculated in the framework of the diffusion Monte Carlo method. The results are well fitted by a mass formula in powers of x=N-1/2, where N is the number of particles. The analysis of the mass formula allows for the extraction of the line tension, which turns out to be 0.121 K/Å. Sizes and density profiles of the puddles are also reported.

Quantum metric spaces as a model for pregeometry

A new arena for the dynamics of spacetime is proposed, in which the basic quantum variable is the two-point distance on a metric space. The scaling dimension (that is, the Kolmogorov capacity) in the neighborhood of each point then defines in a natural way a local concept of dimension. We study our model in the region of parameter space in which the resulting spacetime is not too different from a smooth manifold.

Vortices in atomic Bose-Einstein condensates in the large-gas-parameter region

In this work we compare the results of the Gross-Pitaevskii and modified Gross-Pitaevskii equations with ab initio variational Monte Carlo calculations for Bose-Einstein condensates of atoms in axially symmetric traps. We examine both the ground state and excited states having a vortex line along the z axis at high values of the gas parameter and demonstrate an excellent agreement between the modified Gross-Pitaevskii and ab initio Monte Carlo methods, both for the ground and vortex states.

Front dynamics in turbulent media

A study of a stable front propagating in a turbulent medium is presented. The front is generated through a reaction-diffusion equation, and the turbulent medium is statistically modeled using a Langevin equation. Numerical simulations indicate the presence of two different dynamical regimes. These regimes appear when the turbulent flow either wrinkles a still rather sharp propagating interfase or broadens it. Specific dependences of the propagating velocities on stirring intensities appropriate to each case are found and fitted when possible according to theoretically predicted laws. Different turbulent spectra are considered.

Diffusion of passive scalars under stochastic convection

The diffusion of passive scalars convected by turbulent flows is addressed here. A practical procedure to obtain stochastic velocity fields with well¿defined energy spectrum functions is also presented. Analytical results are derived, based on the use of stochastic differential equations, where the basic hypothesis involved refers to a rapidly decaying turbulence. These predictions are favorable compared with direct computer simulations of stochastic differential equations containing multiplicative space¿time correlated noise.

Elastic constants of the beta-Cu-Zn alloy system: A Monte Carlo study

Monte Carlo calculations of the isothermal elastic constants of the beta-CuxZn1-x alloy system as a function of the composition have been carried out. We assume the atoms interact via a two-body Morse potential function and use numerical values for the potential parameters evaluated taking into account experimental data. We find a quite good agreement between our results and the expected experimental behavior.

Closure of the Monte Carlo dynamical equation in the spherical Sherrington-Kirkpatrick model

We study the analytical solution of the Monte Carlo dynamics in the spherical Sherrington-Kirkpatrick model using the technique of the generating function. Explicit solutions for one-time observables (like the energy) and two-time observables (like the correlation and response function) are obtained. We show that the crucial quantity which governs the dynamics is the acceptance rate. At zero temperature, an adiabatic approximation reveals that the relaxational behavior of the model corresponds to that of a single harmonic oscillator with an effective renormalized mass.