Crack mechanical failure in ceramic materials under ion irradiation: case of lithium niobate crystal

Swift heavy ion irradiation (ions with mass heavier than 15 and energy exceeding MeV/amu) transfer their energy mainly to the electronic system with small momentum transfer per collision. Therefore, they produce linear regions (columnar nano-tracks) around the straight ion trajectory, with marked modifications with respect to the virgin material, e.g., phase transition, amorphization, compaction, changes in physical or chemical properties. In the case of crystalline materials the most distinctive feature of swift heavy ion irradiation is the production of amorphous tracks embedded in the crystal. Lithium niobate is a relevant optical material that presents birefringence due to its anysotropic trigonal structure. The amorphous phase is certainly isotropic. In addition, its refractive index exhibits high contrast with those of the crystalline phase. This allows one to fabricate waveguides by swift ion irradiation with important technological relevance. From the mechanical point of view, the inclusion of an amorphous nano-track (with a density 15% lower than that of the crystal) leads to the generation of important stress/strain fields around the track. Eventually these fields are the origin of crack formation with fatal consequences for the integrity of the samples and the viability of the method for nano-track formation. For certain crystal cuts (X and Y), these fields are clearly anisotropic due to the crystal anisotropy. We have used finite element methods to calculate the stress/strain fields that appear around the ion- generated amorphous nano-tracks for a variety of ion energies and doses. A very remarkable feature for X cut-samples is that the maximum shear stress appears on preferential planes that form +/-45º with respect to the crystallographic planes. This leads to the generation of oriented surface cracks when the dose increases. The growth of the cracks along the anisotropic crystal has been studied by means of novel extended finite element methods, which include cracks as discontinuities. In this way we can study how the length and depth of a crack evolves as function of the ion dose. In this work we will show how the simulations compare with experiments and their application in materials modification by ion irradiation.

In-situ optical reflectance characterization of ion beam irradiation damage on crystalline (quartz) and amorphous (silica) SiO2

Outline: • Motivation, aim • Complement waveguide data on silica • Optical data in quartz • Detailed analysis, i.e. both fluence kinetics and resolution • Efficiency of irradiation and analysis, samples, time... • Experimental set-up description • Reflectance procedure • Options: light source (lasers, white light..), detectors, configurations • Results and discussion • Comparative of amorphous and crystalline phases

Comparative study of ion beam-irradiation effects on silica and α-quartz: evidences for excitonic mechanisms

Introduction - SiO 2 •Simple composition and structure; Crystalline and amorphous phases •Adequate for atomistic simulations •Abundant in nature. Relevant for many technologies -Irradiation with swift heavy ions: •They provide EXTREME physical conditions •Very high excitation densities similar to high power lasers •Very high local temperatures •By playing with high energy and heavy mass (SHI) : •One can go from low electronic excitations (collisions regime) to high electronic excitations (electronic regime

A molecular dynamics study of swift heavy ion irradiation of amorphous silica: the role of thermal effects

Irradiation with swift heavy ions (SHI), roughly defined as those having atomic masses larger than 15 and energies exceeding 1 MeV/amu, may lead to significant modification of the irradiated material in a nanometric region around the (straight) ion trajectory (latent tracks). In the case of amorphous silica, SHI irradiation originates nano-tracks of higher density than the virgin material (densification). As a result, the refractive index is increased with respect to that of the surroundings. Moreover, track overlapping leads to continuous amorphous layers that present a significant contrast with respect to the pristine substrate. We have recently demonstrated that SHI irradiation produces a large number of point defects, easily detectable by a number of experimental techniques (work presented in the parallel conference ICDIM). The mechanisms of energy transfer from SHI to the target material have their origin in the high electronic excitation induced in the solid. A number of phenomenological approaches have been employed to describe these mechanisms: coulomb explosion, thermal spike, non-radiative exciton decay, bond weakening. However, a detailed microscopic description is missing due to the difficulty of modeling the time evolution of the electronic excitation. In this work we have employed molecular dynamics (MD) calculations to determine whether the irradiation effects are related to the thermal phenomena described by MD (in the ps domain) or to electronic phenomena (sub-ps domain), e.g., exciton localization. We have carried out simulations of up to 100 ps with large boxes (30x30x8 nm3) using a home-modified version of MDCASK that allows us to define a central hot cylinder (ion track) from which heat flows to the surrounding cold bath (unirradiated sample). We observed that once the cylinder has cooled down, the Si and O coordination numbers are 4 and 2, respectively, as in virgin silica. On the other hand, the density of the (cold) cylinder increases with respect to that of silica and, furthermore, the silica network ring size decreases. Both effects are in agreement with the observed densification. In conclusion, purely thermal effects do not explain the generation of point defects upon irradiation, but they do account for the silica densification.

MMonCa: A flexible and powerful new Kinetic Monte Carlo simulator

Kinetic Monte Carlo (KMC) is a widely used technique to simulate the evolution of radiation damage inside solids. Despite de fact that this technique was developed several decades ago, there is not an established and easy to access simulating tool for researchers interested in this field, unlike in the case of molecular dynamics or density functional theory calculations. In fact, scientists must develop their own tools or use unmaintained ones in order to perform these types of simulations. To fulfil this need, we have developed MMonCa, the Modular Monte Carlo simulator. MMonCa has been developed using professional C++ programming techniques and has been built on top of an interpreted language to allow having a powerful yet flexible, robust but customizable and easy to access modern simulator. Both non lattice and Lattice KMC modules have been developed. We will present in this conference, for the first time, the MMonCa simulator. Along with other (more detailed) contributions in this meeting, the versatility of MMonCa to study a number of problems in different materials (particularly, Fe and W) subject to a wide range of conditions will be shown. Regarding KMC simulations, we have studied neutron-generated cascade evolution in Fe (as a model material). Starting with a Frenkel pair distribution we have followed the defect evolution up to 450 K. Comparison with previous simulations and experiments shows excellent agreement. Furthermore, we have studied a more complex system (He-irradiated W:C) using a previous parametrization [1]. He-irradiation at 4 K followed by isochronal annealing steps up to 500 K has been simulated with MMonCa. The He energy was 400 eV or 3 keV. In the first case, no damage is associated to the He implantation, whereas in the second one, a significant Frenkel pair concentration (evolving into complex clusters) is associated to the He ions. We have been able to explain He desorption both in the absence and in the presence of Frenkel pairs and we have also applied MMonCa to high He doses and fluxes at elevated temperatures. He migration and trapping dominate the kinetics of He desorption. These processes will be discussed and compared to experimental results. [1] C.S. Becquart et al. J. Nucl. Mater. 403 (2010) 75

The use of the ESS Bilbao installations for laser fusion studies

In this work the use of ESS-Bilbao fast neutron lines for irradiation of materials for nuclear fusion is studied. For the comparison of ESS-Bilbao with an inertial fusion facility a simplified model of HiPER chamber has been used. Several positions for irradiation at ESS-Bilbao have been also compared. The material chosen for the damage analysis is silica due to its importance on IFC optics. In this work a detailed comparison between the two facilities for silica irradiation is given. The comparison covers the neutron fluxes, doses, defect production and PKA spectra. This study is also intended as a methodological approach or guideline for future works on other materials.

Comparative assessment of global irradiation from a satellite estimate model (CM SAF) and on-ground measurements (SIAR): a Spanish case study

An analysis and comparison of daily and yearly solar irradiation from the satellite CM SAF database and a set of 301 stations from the Spanish SIAR network is performed using data of 2010 and 2011. This analysis is completed with the comparison of the estimations of effective irradiation incident on three different tilted planes (fixed, two axis tracking, north-south hori- zontal axis) using irradiation from these two data sources. Finally, a new map of yearly values of irradiation both on the horizontal plane and on inclined planes is produced mixing both sources with geostatistical techniques (kriging with external drift, KED) The Mean Absolute Difference (MAD) between CM SAF and SIAR is approximately 4% for the irradiation on the horizontal plane and is comprised between 5% and 6% for the irradiation incident on the inclined planes. The MAD between KED and SIAR, and KED and CM SAF is approximately 3% for the irradiation on the horizontal plane and is comprised between 3% and 4% for the irradiation incident on the inclined planes. The methods have been implemented using free software, available as supplementary ma- terial, and the data sources are freely available without restrictions.

Evaluation and improvement of empirical models of global solar irradiation: Case study northern Spain

This paper presents a new methodology to build parametric models to estimate global solar irradiation adjusted to specific on-site characteristics based on the evaluation of variable im- portance. Thus, those variables higly correlated to solar irradiation on a site are implemented in the model and therefore, different models might be proposed under different climates. This methodology is applied in a study case in La Rioja region (northern Spain). A new model is proposed and evaluated on stability and accuracy against a review of twenty-two already exist- ing parametric models based on temperatures and rainfall in seventeen meteorological stations in La Rioja. The methodology of model evaluation is based on bootstrapping, which leads to achieve a high level of confidence in model calibration and validation from short time series (in this case five years, from 2007 to 2011). The model proposed improves the estimates of the other twenty-two models with average mean absolute error (MAE) of 2.195 MJ/m2 day and average confidence interval width (95% C.I., n=100) of 0.261 MJ/m2 day. 41.65% of the daily residuals in the case of SIAR and 20.12% in that of SOS Rioja fall within the uncertainty tolerance of the pyranometers of the two networks (10% and 5%, respectively). Relative differences between measured and estimated irradiation on an annual cumulative basis are below 4.82%. Thus, the proposed model might be useful to estimate annual sums of global solar irradiation, reaching insignificant differences between measurements from pyranometers.

Comparative assessment of global irradiation from a satellite estimate model (CM SAF) and on-ground measurements (SIAR): a Spanish case study

An analysis and comparison of daily and yearly solar irradiation from the satellite CM SAF database and a set of 301 stations from the Spanish SIAR network is performed using data of 2010 and 2011. This analysis is completed with the comparison of the estimations of effective irradiation incident on three different tilted planes (fixed, two axis tracking, north-south hori- zontal axis) using irradiation from these two data sources. Finally, a new map of yearly values of irradiation both on the horizontal plane and on inclined planes is produced mixing both sources with geostatistical techniques (kriging with external drift, KED) The Mean Absolute Difference (MAD) between CM SAF and SIAR is approximately 4% for the irradiation on the horizontal plane and is comprised between 5% and 6% for the irradiation incident on the inclined planes. The MAD between KED and SIAR, and KED and CM SAF is approximately 3% for the irradiation on the horizontal plane and is comprised between 3% and 4% for the irradiation incident on the inclined planes. The methods have been implemented using free software, available as supplementary ma- terial, and the data sources are freely available without restrictions.

Downscaling of global solar irradiation in R

A methodology for downscaling solar irradiation from satellite-derived databases is described using R software. Different packages such as raster, parallel, solaR, gstat, sp and rasterVis are considered in this study for improving solar resource estimation in areas with complex topography, in which downscaling is a very useful tool for reducing inherent deviations in satellite-derived irradiation databases, which lack of high global spatial resolution. A topographical analysis of horizon blocking and sky-view is developed with a digital elevation model to determine what fraction of hourly solar irradiation reaches the Earth's surface. Eventually, kriging with external drift is applied for a better estimation of solar irradiation throughout the region analyzed. This methodology has been implemented as an example within the region of La Rioja in northern Spain, and the mean absolute error found is a striking 25.5% lower than with the original database.

Nonuniform irradiation of laser targets

Smoothing of plasma ablated from a laser target under weakly nonuniform irradiation is discussed. Conduction is assumed restricted to a quasisteady layer enclosing the critical surface (large pellet or focal spot, and long, low-intensity, short-wavelength pulse). Light refraction can make the ablated plasma unstable.

Low-cost irradiance sensors for irradiation assessments inside tree canopies.

The solar irradiation that a crop receives is directly related to the physical and biological processes that affect the crop. However, the assessment of solar irradiation poses certain problems when it must be measured through fruit inside the canopy of a tree. In such cases, it is necessary to check many test points, which usually requires an expensive data acquisition system. The use of conventional irradiance sensors increases the cost of the experiment, making them unsuitable. Nevertheless, it is still possible to perform a precise irradiance test with a reduced price by using low-cost sensors based on the photovoltaic effect. The aim of this work is to develop a low-cost sensor that permits the measurement of the irradiance inside the tree canopy. Two different technologies of solar cells were analyzed for their use in the measurement of solar irradiation levels inside tree canopies. Two data acquisition system setups were also tested and compared. Experiments were performed in Ademuz (Valencia, Spain) in September 2011 and September 2012 to check the validity of low-cost sensors based on solar cells and their associated data acquisition systems. The observed difference between solar irradiation at high and low positions was of 18.5% ± 2.58% at a 95% confidence interval. Large differences were observed between the operations of the two tested sensors. In the case of a-Si cells based mini-modules, an effect of partial shadowing was detected due to the larger size of the devices, the use of individual c-Si cells is recommended over a-Si cells based mini-modules.

Preliminary approach to neutron instrument selecction at ESSB-Bilbao based on experience at ISIS molecular spectroscopy group

Collaborative efforts between the Neutronics and Target Design Group at the Instituto de Fusión Nuclear and the Molecular Spectroscopy Group at the ISIS Pulsed Neutron and Muon Source date back to 2012 in the context of the ESS-Bilbao project. The rationale for these joint activities was twofold, namely: to assess the realm of applicability of the low-energy neutron source proposed by ESS-Bilbao - for details; and to explore instrument capabilities for pulsed-neutron techniques in the range 0.05-3 ms, a time range where ESS-Bilbao and ISIS could offer a significant degree of synergy and complementarity. As part of this collaboration, J.P. de Vicente has spent a three-month period within the ISIS Molecular Spectroscopy Group, to gain hands-on experience on the practical aspects of neutron-instrument design and the requisite neutron-transport simulations. To date, these activities have resulted in a joint MEng thesis as well as a number of publications and contributions to national and international conferences. Building upon these previous works, the primary aim of this report is to provide a self-contained discussion of general criteria for instrument selection at ESS-Bilbao, the first accelerator-driven, low-energy neutron source designed in Spain. To this end, Chapter 1 provides a brief overview of the current design parameters of the accelerator and target station. Neutron moderation is covered in Chapter 2, where we take a closer look at two possible target-moderator-reflector configurations and pay special attention to the spectral and temporal characteristics of the resulting neutron pulses. This discussion provides a necessary starting point to assess the operation of ESSB in short- and long-pulse modes. These considerations are further explored in Chapter 3, dealing with the primary characteristics of ESS-Bilbao as a short- or long-pulse facility in terms of accessible dynamic range and spectral resolution. Other practical aspects including background suppression and the use of fast choppers are also discussed. The guiding principles introduced in the first three chapters are put to use in Chapter 4 where we analyse in some detail the capabilities of a small-angle scattering instrument, as well as how specific scientific requirements can be mapped onto the optimal use of ESS-Bilbao for condensed-matter research. Part 2 of the report contains additional supporting documentation, including a description of the ESSB McStas component, a detailed characterisation of moderator response and neutron pulses, and estimates ofparameters associated with the design and operation of neutron choppers. In closing this brief foreword, we wish to thank both ESS-Bilbao and ISIS for their continuing encouragement and support along the way.

Neutronic design for ESS-Bilbao neutron source

The European Spallation Source-Bilbao (ESS-Bilbao) project plans to build an accelerator facility compliant with the ESS-AB requirements which will be able to drive several experimental stations for research purposes involving intense proton beams with currents up to 75 mA, 50 MeV of final energy, 1.5 ms of pulse length and up to 50 Hz repetition rate. The accelerator will also drive a compact neutron source which will provide useful neutron beams to carry out experiments on moderator optimization, neutron optics devices and general neutron instrumentation as well as preparation work for experiments to be carried out by neutron beam users at the large facilities.

MMonCa: An Object Kinetic Monte Carlo simulator for damage irradiation evolution and defect diffusion

In this work, we introduce the Object Kinetic Monte Carlo (OKMC) simulator MMonCa and simulate the defect evolution in three different materials. We start by explaining the theory of OKMC and showing some details of how such theory is implemented by creating generic structures and algorithms in the objects that we want to simulate. Then we successfully reproduce simulated results for defect evolution in iron, silicon and tungsten using our simulator and compare with available experimental data and similar simulations. The comparisons validate MMonCa showing that it is powerful and flexible enough to be customized and used to study the damage evolution of defects in a wide range of solid materials.