Fixed-node diffusion Monte Carlo computations for closed-shell jellium spheres

Fixed-node diffusion Monte Carlo computations are used to determine the ground state energy and electron density for jellium spheres with up to N = 106 electrons and background densities corresponding to the electron gas parameter 1 less than or equal to r(s)less than or equal to5.62. We analyze the density and size dependence of the surface energy, and we extrapolate our data to the thermodynamic limit. The results agree well with the predictions of density functional computations using the local density approximation. In the case of N = 20, we extend our computation to higher densities and identify a transition between atomic- and jelliumlike nodal structures occurring at the background density corresponding to r(s)=0.13. In this case the local density approximation is unable to reproduce the changes in the correlation energy due to the discontinuous transition in the ground state nodal structure. We discuss the relevance of our results for nonlocal approximations to density functional theory.

Kinetic Monte Carlo study of electrochemical growth in a heteroepitaxial system

Structural and kinetic aspects of 2-D irreversible metal deposition under potentiostatic conditions are analyzed by means of dynamic Monte Carlo simulations employing embedded atom potentials for a model system. Three limiting models, all considering adatom diffusion, were employed to describe adatom deposition. The first model (A) considers adatom deposition on any free substrate site on the surface at the same rate. The second model (B) considers adatom deposition only on substrate sites which exhibit no neighboring sites occupied by adatoms. The third model (C) allows deposition at higher rates on sites presenting neighboring sites occupied by adatoms. Under the proper conditions, the coverage (theta) versus time (t) relationship for the three cases can be heuristically fitted to the functional form theta = 1 - exp(-betat(alpha)), where alpha and beta are parameters. We suggest that the value of the parameter alpha can be employed to distinguish experimentally between the three cases. While model A trivially delivers a = 1, models B and C are characterized by alpha 1, respectively.

The application of a Trous wave filtering and Monte Carlo analysis on secis 2001 solar eclipse observations

Eight thousand images of the solar corona were captured during the June 2001 total solar eclipse. New software for the alignment of the images and an automated technique for detecting intensity oscillations using multi-scale wavelet analysis were developed. Large areas of the images covered by the Moon and the upper corona were scanned for oscillations and the statistical properties of the atmospheric effects were determined. The a Trous wavelet transform was used for noise reduction and Monte Carlo analysis as a significance test of the detections. The effectiveness of those techniques is discussed in detail.

Atomic ordering in nano-layered FePt: Multiscale Monte Carlo simulation

Nano- and meso-scale simulation of chemical ordering kinetics in nano-layered L1(0)-AB binary intermetallics was performed. In the nano- (atomistic) scale Monte Carlo (MC) technique with vacancy mechanism of atomic migration implemented with diverse models for the system energetics was used. The meso-scale microstructure evolution was, in turn, simulated by means of a MC procedure applied to a system built of meso-scale voxels ordered in particular L1(0) variants. The voxels were free to change the L1(0) variant and interacted with antiphase-boundary energies evaluated within the nano-scale simulations. The study addressed FePt thin layers considered as a material for ultra-high-density magnetic storage media and revealed metastability of the L1(0) c-variant superstructure with monoatomic planes parallel to the (001)-oriented layer surface and off-plane easy magnetization. The layers, originally perfectly ordered in the c-variant, showed discontinuous precipitation of a- and b-L1(0)-variant domains running in parallel with homogeneous disordering (i.e. generation of antisite defects). The domains nucleated heterogeneously on the free monoatomic Fe surface of the layer, grew inwards its volume and relaxed towards an equilibrium microstructure of the system. Two

Is the pinning of ordinary dislocations in γ-TiAl intrinsic or extrinsic in nature? A combined atomistic and kinetic Monte Carlo approach

We address the question of the observed pinning of 1/2