Computer simulation of H and He effects in fusion reactor materials

Fusion power is an appealing source of clean and abundant energy. The radiation resistance of reactor materials is one of the greatest obstacles on the path towards commercial fusion power. These materials are subject to a harsh radiation environment, and cannot fail mechanically or contaminate the fusion plasma. Moreover, for a power plant to be economically viable, the reactor materials must withstand long operation times, with little maintenance. The fusion reactor materials will contain hydrogen and helium, due to deposition from the plasma and nuclear reactions because of energetic neutron irradiation. The first wall divertor materials, carbon and tungsten in existing and planned test reactors, will be subject to intense bombardment of low energy deuterium and helium, which erodes and modifies the surface. All reactor materials, including the structural steel, will suffer irradiation of high energy neutrons, causing displacement cascade damage. Molecular dynamics simulation is a valuable tool for studying irradiation phenomena, such as surface bombardment and the onset of primary damage due to displacement cascades. The governing mechanisms are on the atomic level, and hence not easily studied experimentally. In order to model materials, interatomic potentials are needed to describe the interaction between the atoms. In this thesis, new interatomic potentials were developed for the tungsten-carbon-hydrogen system and for iron-helium and chromium-helium. Thus, the study of previously inaccessible systems was made possible, in particular the effect of H and He on radiation damage. The potentials were based on experimental and ab initio data from the literature, as well as density-functional theory calculations performed in this work. As a model for ferritic steel, iron-chromium with 10% Cr was studied. The difference between Fe and FeCr was shown to be negligible for threshold displacement energies. The properties of small He and He-vacancy clusters in Fe and FeCr were also investigated. The clusters were found to be more mobile and dissociate more rapidly than previously assumed, and the effect of Cr was small. The primary damage formed by displacement cascades was found to be heavily influenced by the presence of He, both in FeCr and W. Many important issues with fusion reactor materials remain poorly understood, and will require a huge effort by the international community. The development of potential models for new materials and the simulations performed in this thesis reveal many interesting features, but also serve as a platform for further studies.

Design, modelling and simulation of vibratory micromachined gyroscopes

Among various MEMS sensors, a rate gyroscope is one of the most complex sensors from the design point of view. The gyro normally consists of a proof mass suspended by an elaborate assembly of beams that allow the system to vibrate in two transverse modes. The structure is normally analysed and designed using commercial FEM packages such as ANSYS or MEMS specific commercial tools such as Coventor or Intellisuite. In either case, the complexity in analysis rises manyfolds when one considers the etch hole topography and the associated fluid flow calculation for damping. In most cases, the FEM analysis becomes prohibitive and one resorts to equivalent electrical circuit simulations using tools like SABER in Coventor. Here, we present a simplified lumped parameter model of the tuning fork gyro and show how easily it can be implemented using a generic tool like SIMULINK. The results obtained are compared with those obtained from more elaborate and intense simulations in Coventor. The comparison shows that lumped parameter SIMULINK model gives equally good results with fractional effort in modelling and computation. Next, the performance of a symmetric and decoupled vibratory gyroscope structure is also evaluated using this approach and a few modifications are made in this design to enhance the sensitivity of the device.

Graphics Processing Units for the Real-time Linear Elastostatic Simulation of Liver

Biomedical engineering solutions like surgical simulators need High Performance Computing (HPC) to achieve real-time performance. Graphics Processing Units (GPUs) offer HPC capabilities at low cost and low power consumption. In this work, it is demonstrated that a liver which is discretized by about 2500 finite element nodes, can be graphically simulated in realtime, by making use of a GPU. Present work takes into consideration the time needed for the data transfer from CPU to GPU and back from GPU to CPU. Although behaviour of liver is very complicated, present computer simulation assumes linear elastostatics. One needs to use the commercial software ANSYS to obtain the global stiffness matrix of the liver. Results show that GPUs are useful for the real-time graphical simulation of liver, which in turn is needed in simulators that are used for training surgeons in laparoscopic surgery. Although the computer simulation should involve rendering also, neither rendering, nor the time needed for rendering and displaying the liver on a screen, is considered in the present work. The present work is just a demonstration of a concept; the concept is not really implemented and validated. Future work is to develop software which can accomplish real-time and very realistic graphical simulation of liver, with rendered image of liver on the screen changing in real-time according to the position of the surgical tool tip approximated as the mouse cursor in 3D.

Towards formal verification of analog mixed signal designs using SPICE circuit simulation traces

An extension to a formal verification approach of hybrid systems is proposed to verify analog and mixed signal (AMS) designs. AMS designs can be formally modeled as hybrid systems and therefore lend themselves to the formal analysis and verification techniques applied to hybrid systems. The proposed approach employs simulation traces obtained from an actual design implementation of AMS circuit blocks (for example, in the form of SPICE netlists) to carry out formal analysis and verification. This enables the same platform used for formally validating an abstract model of an AMS design, to be also used for validating its different refinements and design implementation; thereby, providing a simple route to formal verification at different levels of implementation. The feasibility of the proposed approach is demonstrated with a case study based on a tunnel diode oscillator. Since the device characteristic of a tunnel diode is highly non-linear with a negative resistance region, dynamic behavior of circuits in which it is employed as an element is difficult to model, analyze and verify within a general hybrid system formal verification tool. In the case study presented the formal model and the proposed computational techniques have been incorporated into CheckMate, a formal verification tool based on MATLAB and Simulink-Stateflow Framework from MathWorks.

Numerical simulation of nano-indentation on rough surfaces

Nano-indentation is a technique used to measure various mechanical properties like hardness, Young's modulus and the adherence of thin films and surface layers. It can be used as a quality control tool for various surface modification techniques like ion-implantation, film deposition processes etc. It is important to characterise the increasing scatter in the data measured at lower penetration depths observed in the nano-indentation, for the technique to be effectively applied. Surface roughness is one of the parameters contributing for the scatter. This paper is aimed at quantifying the nature and the amount of scatter that will be introduced in the measurement due to the roughness of the surface on which the indentation is carried out. For this the surface is simulated using the Weierstrass-Mandelbrot function which gives a self-affine fractal. The contact area of this surface with a conical indenter with a spherical cap at the tip is measured numerically. The indentation process is simulated using the spherical cavity model. This eliminates the indentation size effect observed at the micron and sub-micron scales. It has been observed that there exists a definite penetration depth in relation to the surface roughness beyond which the scatter is reduced such that reliable data could be obtained.

Monte Carlo simulation of light transport in turbid medium with embedded object-spherical, cylindrical, ellipsoidal, or cuboidal objects embedded within multilayered tissues

Monte Carlo modeling of light transport in multilayered tissue (MCML) is modified to incorporate objects of various shapes (sphere, ellipsoid, cylinder, or cuboid) with a refractive-index mismatched boundary. These geometries would be useful for modeling lymph nodes, tumors, blood vessels, capillaries, bones, the head, and other body parts. Mesh-based Monte Carlo (MMC) has also been used to compare the results from the MCML with embedded objects (MCML-EO). Our simulation assumes a realistic tissue model and can also handle the transmission/reflection at the object-tissue boundary due to the mismatch of the refractive index. Simulation of MCML-EO takes a few seconds, whereas MMC takes nearly an hour for the same geometry and optical properties. Contour plots of fluence distribution from MCML-EO and MMC correlate well. This study assists one to decide on the tool to use for modeling light propagation in biological tissue with objects of regular shapes embedded in it. For irregular inhomogeneity in the model (tissue), MMC has to be used. If the embedded objects (inhomogeneity) are of regular geometry (shapes), then MCML-EO is a better option, as simulations like Raman scattering, fluorescent imaging, and optical coherence tomography are currently possible only with MCML. (C) 2014 Society of Photo-Optical Instrumentation Engineers (SPIE)

Theoretical simulation studies of pulsed field magnetisation of (RE)BCO bulk superconductors

The magnetisation of bulk high temperature superconductors (HTS), such as RE-Ba-Cu-O [(RE)BCO, where RE is a rare earth element or Y], by a practical technique is essential for their application in high field, permanent magnet-like devices. Research to-date into the pulsed field magnetisation (PFM) of these materials, however, has been limited generally to experimental techniques, with relatively little progress in the development of theoretical models. This is because not only is a multi-physics approach needed to take account of the heating of the samples but also the high electric fields generated are well above the regime in which there are reliable experimental results. This paper describes a framework of theoretical simulation using the finite element method (FEM) that is applicable to both single- and multi-pulse magnetisation processes of (RE)BCO bulk superconductors. The model incorporates the heat equation and provides a convenient way of determining the distribution of trapped field, current density and temperature change within a bulk superconductor at each stage of the magnetisation process. An example of the single-pulse magnetisation of a (RE)BCO bulk is described. Potentially, the model may serve as a cost-effective tool for the optimisation of the bulk geometry and the magnetisation profile in multi-pulse magnetisation processes. © 2010 IOP Publishing Ltd.

Md Simulation Of Dislocation Mobility During Cutting With Diamond Tip On Silicon

By means of Tersoff and Morse potentials, a three-dimensional molecular dynamics simulation is performed to study atomic force microscopy cutting on silicon monocrystal surface. The interatomic forces between the workpiece and the pin tool and the atoms of workpiece themselves are simulated. Two partial edge dislocations are introduced into workpiece Si, it is found that the motion of dislocations does not occur during the atomic force microscopy cutting processing. Simulation results show that the shear stress acting on dislocations is far below the yield strength of Si. (c) 2008 Elsevier Ltd. All rights reserved.

Control of Large-size SiC Growth Process Using Modeling tool

Large size bulk silicon carbide (SiC) crystals are commonly grown by the physical vapor transport (PVT) method. The PVT growth of SiC crystals involves sublimation and condensation, chemical reactions, stoichiometry, mass transport, induced thermal stress, as well as defect and micropipes generation and propagation. The quality and polytype of as-grown SiC crystals are related to the temperature distribution inside the growth chamber during the growth process, it is critical to predict the temperature distribution from the measured temperatures outside the crucible by pyrometers. A radio-frequency induction-heating furnace was used for the growth of large-size SiC crystals by the PVT method in the present study. Modeling and simulation have been used to develop the SiC growth process and to improve the SiC crystal quality. Parameters such as the temperature measured at the top of crucible, temperature measured at the bottom of the crucible, and inert gas pressure are used to control the SiC growth process. By measuring the temperatures at the top and bottom of the crucible, the temperatures inside the crucible were predicted with the help of modeling tool. SiC crystals of 6H polytype were obtained and characterized by the Raman scattering spectroscopy and SEM, and crystals of few millimeter size grown inside the crucible were found without micropipes. Expansion of the crystals were also performed with the help of modeling and simulation.

Online exercise for the design and simulation of PCR and PCR-RFLP experiments

[EN] Background: Polymerase Chain Reaction (PCR) and Restriction Fragment Length Polymorphism of PCR products (PCR-RFLP) are extensively used molecular biology techniques. An exercise for the design and simulation of PCR and PCR-RFLP experiments will be a useful educational tool. Findings: An online PCR and PCR-RFLP exercise has been create that requires users to find the target genes,compare them, design primers, search for restriction endonucleases, and finally to simulate the experiment. Each user of the service is randomly assigned a gene from Escherichia coli; to complete the exercise, users must design an experiment capable of distinguishing among E. coli strains. By applying the experimental procedure to all completely sequenced E. coli, a basic understanding of strain comparison and clustering can also be acquired. Comparison of results obtained in different experiments is also very instructive. Conclusions: The exercise is freely available at http://insilico.ehu.es/edu.

Subgrid scale fluid velocity timescales seen by inertial particles in large-eddy simulation of particle-laden turbulence

Large-eddy simulation (LES) has emerged as a promising tool for simulating turbulent flows in general and, in recent years,has also been applied to the particle-laden turbulence with some success (Kassinos et al., 2007). The motion of inertial particles is much more complicated than fluid elements, and therefore, LES of turbulent flow laden with inertial particles encounters new challenges. In the conventional LES, only large-scale eddies are explicitly resolved and the effects of unresolved, small or subgrid scale (SGS) eddies on the large-scale eddies are modeled. The SGS turbulent flow field is not available. The effects of SGS turbulent velocity field on particle motion have been studied by Wang and Squires (1996), Armenio et al. (1999), Yamamoto et al. (2001), Shotorban and Mashayek (2006a,b), Fede and Simonin (2006), Berrouk et al. (2007), Bini and Jones (2008), and Pozorski and Apte (2009), amongst others. One contemporary method to include the effects of SGS eddies on inertial particle motions is to introduce a stochastic differential equation (SDE), that is, a Langevin stochastic equation to model the SGS fluid velocity seen by inertial particles (Fede et al., 2006; Shotorban and Mashayek, 2006a; Shotorban and Mashayek, 2006b; Berrouk et al., 2007; Bini and Jones, 2008; Pozorski and Apte, 2009).However, the accuracy of such a Langevin equation model depends primarily on the prescription of the SGS fluid velocity autocorrelation time seen by an inertial particle or the inertial particle–SGS eddy interaction timescale (denoted by $\delt T_{Lp}$ and a second model constant in the diffusion term which controls the intensity of the random force received by an inertial particle (denoted by C_0, see Eq. (7)). From the theoretical point of view, dTLp differs significantly from the Lagrangian fluid velocity correlation time (Reeks, 1977; Wang and Stock, 1993), and this carries the essential nonlinearity in the statistical modeling of particle motion. dTLp and C0 may depend on the filter width and particle Stokes number even for a given turbulent flow. In previous studies, dTLp is modeled either by the fluid SGS Lagrangian timescale (Fede et al., 2006; Shotorban and Mashayek, 2006b; Pozorski and Apte, 2009; Bini and Jones, 2008) or by a simple extension of the timescale obtained from the full flow field (Berrouk et al., 2007). In this work, we shall study the subtle and on-monotonic dependence of $\delt T_{Lp}$ on the filter width and particle Stokes number using a flow field obtained from Direct Numerical Simulation (DNS). We then propose an empirical closure model for $\delta T_{Lp}$. Finally, the model is validated against LES of particle-laden turbulence in predicting single-particle statistics such as particle kinetic energy. As a first step, we consider the particle motion under the one-way coupling assumption in isotropic turbulent flow and neglect the gravitational settling effect. The one-way coupling assumption is only valid for low particle mass loading.

Temperature and composition profile during double-track laser cladding of H13 tool steel

Multi-track laser cladding is now applied commercially in a range of industries such as automotive, mining and aerospace due to its diversified potential for material processing. The knowledge of temperature, velocity and composition distribution history is essential for a better understanding of the process and subsequent microstructure evolution and properties. Numerical simulation not only helps to understand the complex physical phenomena and underlying principles involved in this process, but it can also be used in the process prediction and system control. The double-track coaxial laser cladding with H13 tool steel powder injection is simulated using a comprehensive three-dimensional model, based on the mass, momentum, energy conservation and solute transport equation. Some important physical phenomena, such as heat transfer, phase changes, mass addition and fluid flow, are taken into account in the calculation. The physical properties for a mixture of solid and liquid phase are defined by treating it as a continuum media. The velocity of the laser beam during the transition between two tracks is considered. The evolution of temperature and composition of different monitoring locations is simulated.

Modelling and Simulation of ERTMS for Current and Future Mobile Technologies

Nowadays, train control in-lab simulation tools play a crucial role in reducing extensive and expensive on-site railway testing activities. In this paper, we present our contribution in this arena by detailing the internals of our European Railway Train Management System in-lab demonstrator. This demonstrator is built over a general-purpose simulation framework, Riverbed Modeler, previously Opnet Modeler. Our framework models both ERTMS subsystems, the Automatic Train Protection application layer based on movement authority message exchange and the telecommunication subsystem based on GSM-R communication technology. We provide detailed information on our modelling strategy. We also validate our simulation framework with real trace data. To conclude, under current industry migration scenario from GSM-R legacy obsolescence to IP-based heterogeneous technologies, our simulation framework represents a singular tool to railway operators. As an example, we present the assessment of related performance indicators for a specific railway network using a candidate replacement technology, LTE, versus current legacy technology. To the best of our knowledge, there is no similar initiative able to measure the impact of the telecommunication subsystem in the railway network availability.

Analysis and simulation of combustion oscillations in a laboratory spray combustor

The unstable combustion that can occur in combustion chambers is a major problem for aeroengines and ground-based industrial gas turbines. Nowadays, CFD provides a flexible, low cost tool to supplement direct measurement. This paper presents simulations of combustion oscillations in a liquid-fuelled experimental rig at the University of Cambridge. Linear acoustic theory was used to describe the acoustic waves propagating upstream and downstream of the combustion zone and to develop inlet and outlet boundary conditions just upstream and downstream of the combustion region enabling the CFD calculation to be efficiently concentrated on the combustion zone. A combustion oscillation was found to occur with its predicted frequency in good agreement with experimental measurements. More details about the unstable combustion can be obtained from the simulation results. The approach developed here is expected to provide a powerful tool for the design and operation of stable combustion systems. Copyright © 2009 by ASME.