Accurate screened exchange band structures for the transition metal monoxides MnO, FeO, CoO and NiO.

We report calculations of the band structures and density of states of the four transition metal monoxides MnO, FeO, CoO and NiO using the hybrid density functional sX-LDA ('screened exchange local density approximation'). Late transition metal oxides are prototypical examples of strongly correlated materials, which pose challenges for electronic structure methods. We compare our results with available experimental data and show that our calculations generally yield accurate predictions for the fundamental band gaps and valence bands, in favourable agreement with previously reported theoretical studies. For MnO, the band gaps are still underestimated, suggesting additional many-body effects that are not captured by our screened hybrid functional approach.

Numerical stability of the predictor-corrector method in Monte Carlo burnup calculations of critical reactors

Monte Carlo burnup codes use various schemes to solve the coupled criticality and burnup equations. Previous studies have shown that the simplest methods, such as the beginning-of-step and middle-of-step constant flux approximations, are numerically unstable in fuel cycle calculations of critical reactors. Here we show that even the predictor-corrector methods that are implemented in established Monte Carlo burnup codes can be numerically unstable in cycle calculations of large systems. © 2013 Elsevier Ltd. All rights reserved.

Comparison among MCNP-based depletion codes applied to burnup calculations of pebble-bed HTR lattices

The double-heterogeneity characterising pebble-bed high temperature reactors (HTRs) makes Monte Carlo based calculation tools the most suitable for detailed core analyses. These codes can be successfully used to predict the isotopic evolution during irradiation of the fuel of this kind of cores. At the moment, there are many computational systems based on MCNP that are available for performing depletion calculation. All these systems use MCNP to supply problem dependent fluxes and/or microscopic cross sections to the depletion module. This latter then calculates the isotopic evolution of the fuel resolving Bateman's equations. In this paper, a comparative analysis of three different MCNP-based depletion codes is performed: Montburns2.0, MCNPX2.6.0 and BGCore. Monteburns code can be considered as the reference code for HTR calculations, since it has been already verified during HTR-N and HTR-N1 EU project. All calculations have been performed on a reference model representing an infinite lattice of thorium-plutonium fuelled pebbles. The evolution of k-inf as a function of burnup has been compared, as well as the inventory of the important actinides. The k-inf comparison among the codes shows a good agreement during the entire burnup history with the maximum difference lower than 1%. The actinide inventory prediction agrees well. However significant discrepancy in Am and Cm concentrations calculated by MCNPX as compared to those of Monteburns and BGCore has been observed. This is mainly due to different Am-241 (n,γ) branching ratio utilized by the codes. The important advantage of BGCore is its significantly lower execution time required to perform considered depletion calculations. While providing reasonably accurate results BGCore runs depletion problem about two times faster than Monteburns and two to five times faster than MCNPX. © 2009 Elsevier B.V. All rights reserved.

Efficient generation of one-group cross sections for coupled Monte Carlo depletion calculations

Coupled Monte Carlo depletion systems provide a versatile and an accurate tool for analyzing advanced thermal and fast reactor designs for a variety of fuel compositions and geometries. The main drawback of Monte Carlo-based systems is a long calculation time imposing significant restrictions on the complexity and amount of design-oriented calculations. This paper presents an alternative approach to interfacing the Monte Carlo and depletion modules aimed at addressing this problem. The main idea is to calculate the one-group cross sections for all relevant isotopes required by the depletion module in a separate module external to Monte Carlo calculations. Thus, the Monte Carlo module will produce the criticality and neutron spectrum only, without tallying of the individual isotope reaction rates. The onegroup cross section for all isotopes will be generated in a separate module by collapsing a universal multigroup (MG) cross-section library using the Monte Carlo calculated flux. Here, the term "universal" means that a single MG cross-section set will be applicable for all reactor systems and is independent of reactor characteristics such as a neutron spectrum; fuel composition; and fuel cell, assembly, and core geometries. This approach was originally proposed by Haeck et al. and implemented in the ALEPH code. Implementation of the proposed approach to Monte Carlo burnup interfacing was carried out through the BGCORE system. One-group cross sections generated by the BGCORE system were compared with those tallied directly by the MCNP code. Analysis of this comparison was carried out and led to the conclusion that in order to achieve the accuracy required for a reliable core and fuel cycle analysis, accounting for the background cross section (σ0) in the unresolved resonance energy region is essential. An extension of the one-group cross-section generation model was implemented and tested by tabulating and interpolating by a simplified σ0 model. A significant improvement of the one-group cross-section accuracy was demonstrated.

Application of axial discontinuity factors for high conversion water reactors

The paper shows that generating cross sections using three-dimensional geometry and application of axial discontinuity factors are essential requirements for obtaining accurate prediction of criticality and zone average reaction rates in highly heterogeneous RBWR-type systems using computer codes based on diffusion theory approximation. The same methodology as presented here will be used to generate discontinuity factors for each axial interface between fuel assembly zones to ensure preservation of reaction rates in each zone and global multiplication factor. The use of discontinuity factors and three-dimensional cross sections may allow for a coarser energy group structure which is desirable to simplify and speed up transient calculations.

Communication: energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water.

We show the feasibility of using quantum Monte Carlo (QMC) to compute benchmark energies for configuration samples of thermal-equilibrium water clusters and the bulk liquid containing up to 64 molecules. Evidence that the accuracy of these benchmarks approaches that of basis-set converged coupled-cluster calculations is noted. We illustrate the usefulness of the benchmarks by using them to analyze the errors of the popular BLYP approximation of density functional theory (DFT). The results indicate the possibility of using QMC as a routine tool for analyzing DFT errors for non-covalent bonding in many types of condensed-phase molecular system.

Modelling the vibration of tyre sidewalls

The dynamical behaviour of the sidewall has an important influence on tyre vibration characteristics. Nonetheless, it remains crudely represented in many existing models. The current work considers a geometrically accurate, two-dimensional, sidewall description, with a view to identifying potential shortcomings in the approximate formulations and identifying the physical characteristics that must be accounted for. First, the mean stress state under pressurisation and centrifugal loading is investigated. Finite-Element calculations show that, while the loaded sidewall shape remains close to a toroid, its in-plane tensions differ appreciably from the associated analytical solution. This is largely due to the inability of the anisotropic sidewall material to sustain significant azimuthal stress. An approximate analysis, based on the meridional tension alone, is therefore developed, and shown to yield accurate predictions. In conjunction with a set of formulae for the 'engineering constants' of the sidewall material, the approximate solutions provide a straightforward and efficient means of determining the base state for the vibration analysis. The latter is implemented via a 'waveguide' discretisation of a variational formulation. Its results show that, while the full geometrical description is necessary for a complete and reliable characterisation of the sidewall's vibrational properties, a one-dimensional approximation will often be satisfactory in practice. Meridional thickness variations only become important at higher frequencies (above 500 Hz for the example considered here), and rotational inertia effects appear to be minor at practical vehicle speeds. © 2013 Elsevier Ltd. All rights reserved.

IGBT converters conducted EMI analysis by controlled multiple-slope switching waveform approximation

IGBTs realise high-performance power converters. Unfortunately, with fast switching of the IGBT-free wheel diode chopper cell, such circuits are intrinsic sources of high-level EMI. Therefore, costly EMI filters or shielding are normally needed on the load and supply side. In order to design these EMI suppression components, designers need to predict the EMI level with reasonable accuracy for a given structure and operating mode. Simplifying the transient IGBT switching current and voltage into a multiple slope switching waveform approximation offers a feasible way to estimate conducted EMI with some accuracy. This method is dependent on the availability of high-fidelity measurements. Also, that multiple slope approximation needs careful and time-costly IGBT parameters optimisation process to approach the real switching waveform. In this paper, Active Voltage Control Gate Drive(AVC GD) is employed to shape IGBT switching into several defined slopes. As a result, Conducted EMI prediction by multiple slope switching approximation could be more accurate, less costly but more friendly for implementation. © 2013 IEEE.

Dynamic compression of foam supported plates impacted by high velocity soil

The response of back-supported buffer plates comprising a solid face sheet and foam core backing impacted by a column of high velocity particles (sand slug) is investigated via a lumped parameter model and coupled discrete/continuum simulations. The buffer plate is either resting on (unattached) or attached to a rigid stationary foundation. The lumped parameter model is used to construct maps of the regimes of behaviour with axes of the ratio of the height of the sand slug to core thickness and the normalised core strength. Four regimes of behaviour are identified based on whether the core compression ends prior to the densification of the sand slug or vice versa. Coupled discrete/continuum simulations are also reported and compared with the lumped parameter model. While the model predicted regimes of behaviour are in excellent agreement with numerical simulations, the lumped parameter model is unable to predict the momentum transmitted to the supports as it neglects the role of elasticity in both the buffer plate and the sand slug. The numerical calculations show that the momentum transfer is minimised for intermediate values of the core strength when the so-called "soft-catch" mechanism is in play. In this regime the bounce-back of the sand slug is minimised which reduces the momentum transfer. However, in this regime, the impulse reduction is small (less than 10% of that transferred to a rigid structure). For high values of the core strength, the response of the buffer plate resembles a rigid plate with nearly no impulse mitigation while at low values of core strength, a slap event occurs when the face sheet impinges against the foundation due to full densification of the foam core. This slap event results in a significant enhancement of the momentum transfer to the foundation. The results demonstrate that appropriately designed buffer plates have potential as impulse mitigators in landmine loading situations. © 2013 Elsevier Ltd. All rights reserved.

First-principles energetics of water clusters and ice: a many-body analysis.

Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for cluster, solid, and liquid forms of water. Recent work has stressed the importance of DFT errors in describing dispersion, but we note that errors in other parts of the energy may also contribute. We obtain information about the nature of DFT errors by using a many-body separation of the total energy into its 1-body, 2-body, and beyond-2-body components to analyze the deficiencies of the popular PBE and BLYP approximations for the energetics of water clusters and ice structures. The errors of these approximations are computed by using accurate benchmark energies from the coupled-cluster technique of molecular quantum chemistry and from quantum Monte Carlo calculations. The systems studied are isomers of the water hexamer cluster, the crystal structures Ih, II, XV, and VIII of ice, and two clusters extracted from ice VIII. For the binding energies of these systems, we use the machine-learning technique of Gaussian Approximation Potentials to correct successively for 1-body and 2-body errors of the DFT approximations. We find that even after correction for these errors, substantial beyond-2-body errors remain. The characteristics of the 2-body and beyond-2-body errors of PBE are completely different from those of BLYP, but the errors of both approximations disfavor the close approach of non-hydrogen-bonded monomers. We note the possible relevance of our findings to the understanding of liquid water.