Molecular Dynamics Simulations of Lead and Lithium in Liquid Phase

Pb17Li is today a reference breeder material in diverse fusion R&D programs worldwide. Extracting dynamic and structural properties of liquid LiPb mixtures via molecular dynamics simulations, represent a crucial step for multiscale modeling efforts in order to understand the suitability of this compound for future Nuclear Fusion technologies. At present a Li-Pb cross potential is not available in the literature. Here we present our first results on the validation of two semi-empirical potentials for Li and Pb in liquid phase. Our results represent the establishment of a solid base as a previous but crucial step to implement a LiPb cross potential. Structural and thermodynamical analyses confirm that the implemented potentials for Li and Pb are realistic to simulate both elements in the liquid phase.

Uncertainty assessment methodologies applied to Tritium production in fusion lithium breeding blankets

- Need of Tritium production - Neutronic objectives - The Frascati experiment - Measurements of Tritium activity

Liquid lead and Lithium. A Comprehensive molecular dynamics study

Pb17Li is today a reference breeder material in diverse fusion R&D programs worldwide. One of the main issues in these programs is the problem of liquid metals breeder blanket behavior. Structural material of the blanket should meet high requirements because of extreme operating conditions. Therefore the knowledge of eutectic properties like optimal composition, physical and thermodynamic behavior or diffusion coefficients of Tritium are extremely necessary for current designs. In particular, the knowledge of the function linking the tritium concentration dissolved in liquid materials with the tritium partial pressure at a liquid/gas interface in equilibrium, CT=f(PT), is of basic importance because it directly impacts all functional properties of a blanket determining: tritium inventory, tritium permeation rate and tritium extraction efficiency. Nowadays, understanding the structure and behavior of this compound is a real goal in fusion engineering and materials science. Simulations of liquids can provide much information to the community; not only supplementing experimental data, but providing new tests of theories and ideas, making specific predictions that require experimental tests, and ultimately helping to lead to the deeper understanding and better predictive behavior.

Molecular dynamics simulations of lead and lithium in liquid phase

Pb17Li is today a reference breeder material in diverse fusion R&D programs worldwide. Extracting dynamic and structural properties of liquid LiPb mixtures via molecular dynamics simulations, represent a crucial step for multiscale modeling efforts in order to understand the suitability of this compound for future Nuclear Fusion technologies. At present a Li-Pb cross potential is not available in the literature. Here we present our first results on the validation of two semi-empirical potentials for Li and Pb in liquid phase. Our results represent the establishment of a solid base as a previous but crucial step to implement a LiPb cross potential. Structural and thermodynamical analyses confirm that the implemented potentials for Li and Pb are realistic to simulate both elements in the liquid phase.

New simulations to qualify eutectic lithium-lead as breeder material

Pb17Li is today a reference breeder material in diverse fusion R&D programs worldwide. One of the main issues is the problem of liquid metals breeder blanket behavior. The knowledge of eutectic properties like optimal composition, physical and thermodynamic behavior or diffusion coefficients of Tritium are extremely necessary for current designs. In particular, the knowledge of the function linking the tritium concentration dissolved in liquid materials with the tritium partial pressure at a liquid/gas interface in equilibrium, CT =f(PT ), is of basic importance because it directly impacts all functional properties of a blanket determining: tritium inventory, tritium permeation rate and tritium extraction efficiency. Nowadays, understanding the structure and behavior of this compound is a real goal in fusion engineering and materials science. Atomistic simulations of liquids can provide much information; not only supplementing experimental data, but providing new tests of theories and ideas, making specific predictions that require experimental tests, and ultimately helping to a deeper understanding

Simulation model for the study of overhead rail current collector systems dynamics, focused on the design of a new conductor rail

Overhead rigid conductor arrangements for current collection for railway traction have some advantages compared to other, more conventional, energy supply systems. They are simple, robust and easily maintained, not to mention their flexibility as to the required height for installation, which makes them particularly suitable for use in subway infrastructures. Nevertheless, due to the increasing speeds of new vehicles running on modern subway lines, a more efficient design is required for this kind of system. In this paper, the authors present a dynamic analysis of overhead conductor rail systems focused on the design of a new conductor profile with a dynamic behaviour superior to that of the system currently in use. This means that either an increase in running speed can be attained, which at present does not exceed 110 km/h, or an increase in the distance between the rigid catenary supports with the ensuing saving in installation costs. This study has been carried out using simulation techniques. The ANSYS programme has been used for the finite element modelling and the SIMPACK programme for the elastic multibody systems analysis.

Dynamic analysis using finite elements to calculate the critical wear section of the contact wire in suburban railway overhead conductor rails

The purpose of this study is to determine the critical wear levels of the contact wire of the catenary on metropolitan lines. The study has focussed on the zones of contact wire where localised wear is produced, normally associated with the appearance of electric arcs. To this end, a finite element model has been developed to study the dynamics of pantograph-catenary interaction. The model includes a zone of localised wear and a singularity in the contact wire in order to simulate the worst case scenario from the point of view of stresses. In order to consider the different stages in the wire wear process, different depths and widths of the localised wear zone were defined. The results of the dynamic simulations performed for each stage of wear let the area of the minimum resistant section of the contact wire be determined for which stresses are greater than the allowable stress. The maximum tensile stress reached in the contact wire shows a clear sensitivity to the size of the local wear zone, defined by its width and depth. In this way, if the wear measurements taken with an overhead line recording vehicle are analysed, it will be possible to calculate the potential breakage risk of the wire. A strong dependence of the tensile forces of the contact wire has also been observed. These results will allow priorities to be set for replacing the most critical sections of wire, thereby making maintenance much more efficient. The results obtained show that the wire replacement criteria currently borne in mind have turned out to be appropriate, although in some wear scenarios these criteria could be adjusted even more, and so prolong the life cycle of the contact wire.

Improved design of an overhead rail current conductor for application in underground lines

Overhead rail current collector systems for railway traction offer certain features, such as low installation height and reduced maintenance, which make them predominantly suitable for use in underground train infrastructures. Due to the increased demands of modern catenary systems and higher running speeds of new vehicles, a more capable design of the conductor rail is needed. A new overhead conductor rail has been developed and its design has been patented [13]. Modern simulation and modelling techniques were used in the development approach. The new conductor rail profile has a dynamic behaviour superior to that of the system currently in use. Its innovative design permits either an increase of catenary support spacing or a higher vehicle running speed. Both options ensure savings in installation or operating costs. The simulation model used to optimise the existing conductor rail profile included both a finite element model of the catenary and a three-dimensional multi-body system model of the pantograph. The contact force that appears between pantograph and catenary was obtained in simulation. A sensitivity analysis of the key parameters that influence in catenary dynamics was carried out, finally leading to the improved design.

Pantograph wear assesment in overhead conductor rail systems

Wear is the phenomenon that determines the lifetime of the collector strips. Since wear is an inevitable effect on pantograph-catenary systems, it is necessary to determine optimal operating conditions that can mitigate its effects. In this study we have performed a simulation model of the pantograph-overhead conductor rail system which allows the evaluation of the dynamic conditions of the system through the contact force. With these results we have made an evaluation of the quality of current collection, a calculation of the pantograph wear and a definition of the optimal operation conditions of the pantograph-overhead conductor rail system.

Simulation techniques for design of overhead conductor rail lines for speeds over 140 km/h

In overhead conductor rail lines, aluminium beams are usually mounted with support spacing between 8 and 12 meters, to limit the maximum vertical deflection in the center of the span. This small support spacing limits the use of overhead conductor rail to tunnels, therefore it has been used almost exclusively in metropolitan networks, with operation speeds below 110 km/h. Nevertheless, due to the lower cost of maintenance required for this electrification system, some railway administrations are beginning to install it in some tunnels on long-distance lines, requesting higher operation speeds [1]. Some examples are the Barcelona and Madrid suburban networks (Spain), and recent lines in Turkey and Malaysia. In order to adapt the design of the overhead conductor for higher speeds (V > 160 km/h), particular attention must be paid to the geometry of the conductor rail in critical zones as overlaps, crossings and, especially, transitions between conductor rail and conventional catenary, since the use of overhead conductor rail is limited to tunnels, as already mentioned. This paper describes simulation techniques developed in order to take into account these critical zones. Furthermore, some specific simulations results are presented that have been used to analyze and optimizes the geometry of this special zones to get a better current collection quality, in a real suburban network. This paper presents the work undertaken by the Railways Technology Research Centre (CITEF), having over 10 years of experience in railways research [1-4].

Studies of a Self Cooled Lead Lithium blanket for HiPER Reactor

Within the frame of the HiPER reactor, we propose and study a Self Cooled Lead Lithium blanket with two different cooling arrangements of the system First Wall – Blanket for the HiPER reactor: Integrated First Wall Blanket and Separated First Wall Blanket. We compare the two arrangements in terms of power cycle efficiency, operation flexibility in out-off-normal situations and proper cooling and acceptable corrosion. The Separated First Wall Blanket arrangement is superior in all of them, and it is selected as the advantageous proposal for the HiPER reactor blanket. However, it still has to be improved from the standpoint of proper cooling and corrosion rates

Crack mechanical failure in lithium niobate crystal under ion irradiation; novel simulation by extended finite elements

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.

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.

Conceptual design of liquid lithium laboratory in the TECHNOFUSION project

The Technofusion project involves the construction of a relevant set of scientific technical facilities in Madrid, providing new tools to fusion energy community.

Self Cooled Lead Lithium blanket and reactor for HiPER

Within the frame of the HiPER reactor, we propose and study a Self Cooled Lead Lithium blanket with two different cooling arrangements of the system First Wall – Blanket for the HiPER reactor: Integrated First Wall Blanket and Separated First Wall Blanket. We compare the two arrangements in terms of power cycle efficiency, operation flexibility in out-off-normal situations and proper cooling and acceptable corrosion. The Separated First Wall Blanket arrangement is superior in all of them, and it is selected as the advantageous proposal for the HiPER reactor blanket. However, it still has to be improved from the standpoint of proper cooling and corrosion rates