Interatomic potentials for fusion reactor material simulations

Fusion energy is a clean and safe solution for the intricate question of how to produce non-polluting and sustainable energy for the constantly growing population. The fusion process does not result in any harmful waste or green-house gases, since small amounts of helium is the only bi-product that is produced when using the hydrogen isotopes deuterium and tritium as fuel. Moreover, deuterium is abundant in seawater and tritium can be bred from lithium, a common metal in the Earth's crust, rendering the fuel reservoirs practically bottomless. Due to its enormous mass, the Sun has been able to utilize fusion as its main energy source ever since it was born. But here on Earth, we must find other means to achieve the same. Inertial fusion involving powerful lasers and thermonuclear fusion employing extreme temperatures are examples of successful methods. However, these have yet to produce more energy than they consume. In thermonuclear fusion, the fuel is held inside a tokamak, which is a doughnut-shaped chamber with strong magnets wrapped around it. Once the fuel is heated up, it is controlled with the help of these magnets, since the required temperatures (over 100 million degrees C) will separate the electrons from the nuclei, forming a plasma. Once the fusion reactions occur, excess binding energy is released as energetic neutrons, which are absorbed in water in order to produce steam that runs turbines. Keeping the power losses from the plasma low, thus allowing for a high number of reactions, is a challenge. Another challenge is related to the reactor materials, since the confinement of the plasma particles is not perfect, resulting in particle bombardment of the reactor walls and structures. Material erosion and activation as well as plasma contamination are expected. Adding to this, the high energy neutrons will cause radiation damage in the materials, causing, for instance, swelling and embrittlement. In this thesis, the behaviour of a material situated in a fusion reactor was studied using molecular dynamics simulations. Simulations of processes in the next generation fusion reactor ITER include the reactor materials beryllium, carbon and tungsten as well as the plasma hydrogen isotopes. This means that interaction models, {\it i.e. interatomic potentials}, for this complicated quaternary system are needed. The task of finding such potentials is nonetheless nearly at its end, since models for the beryllium-carbon-hydrogen interactions were constructed in this thesis and as a continuation of that work, a beryllium-tungsten model is under development. These potentials are combinable with the earlier tungsten-carbon-hydrogen ones. The potentials were used to explain the chemical sputtering of beryllium due to deuterium plasma exposure. During experiments, a large fraction of the sputtered beryllium atoms were observed to be released as BeD molecules, and the simulations identified the swift chemical sputtering mechanism, previously not believed to be important in metals, as the underlying mechanism. Radiation damage in the reactor structural materials vanadium, iron and iron chromium, as well as in the wall material tungsten and the mixed alloy tungsten carbide, was also studied in this thesis. Interatomic potentials for vanadium, tungsten and iron were modified to be better suited for simulating collision cascades that are formed during particle irradiation, and the potential features affecting the resulting primary damage were identified. Including the often neglected electronic effects in the simulations was also shown to have an impact on the damage. With proper tuning of the electron-phonon interaction strength, experimentally measured quantities related to ion-beam mixing in iron could be reproduced. The damage in tungsten carbide alloys showed elemental asymmetry, as the major part of the damage consisted of carbon defects. On the other hand, modelling the damage in the iron chromium alloy, essentially representing steel, showed that small additions of chromium do not noticeably affect the primary damage in iron. Since a complete assessment of the response of a material in a future full-scale fusion reactor is not achievable using only experimental techniques, molecular dynamics simulations are of vital help. This thesis has not only provided insight into complicated reactor processes and improved current methods, but also offered tools for further simulations. It is therefore an important step towards making fusion energy more than a future goal.Världens energibehov ökar konstant och de icke-förnybara energikällorna befaras sina inom en inte alltför avlägsen framtid. Fusion är en säker och ren energikälla och kan därmed utgöra lösningen på energiproblemen utan att jorden töms på resurser eller atmosfären skadas. Den enklaste fusionsreaktionen är sammanslagning av väteisotoperna deuterium och tritium, vilket bildar helium och neutroner med energin 14 MeV. Tack vare extrema förhållanden kan denna reaktion ske konstant i solen, men att åstadkomma fusion under kontrollerade former här på jorden är en utmaning. Inom termisk fusion används hundratals miljoner grader celsius för att få till stånd de önskade reaktionerna, vilket innebär att fusionsbränslet kommer att bilda ett plasma. I en reaktor kontrolleras detta plasma med hjälp av starka magneter, och de energetiska neutronerna absorberas i vatten som därmed värms upp och förångas. Vattenångan i sin tur driver turbiner som genererar elektricitet, såsom i dagens fissionsreaktorer. Att hålla plasmat hett och kontrollerat en längre tid är komplicerat, liksom även att minimera de skador som sker i reaktorns väggar, eftersom en liten andel plasmapartiklar samt neutronerna undslipper magnetfälten och bombarderar dem. Bombardemanget kan resultera i erosion och aktivering av väggmaterialen, i strålningsskador i strukturmaterialen och/eller i plasmakontaminering. För att kunna utveckla optimala material för en fusionsreaktor måste vi förstå de processer som sker i reaktorn. Denna avhandling behandlar molekyldynamiska simuleringar av strålningsskador i materialen i olika delar av både nuvarande och planerade reaktorer. Hit hör de strukturella materialen järn, järnkrom och vanadium, väggmaterialet beryllium samt materialen i divertorn (reaktorns utpumpningsområde), wolfram, kol och blandningen wolframkarbid. Strålningsskadorna i wolframkarbid sågs mestadels bestå av felplacerade kolatomer, medan kromatomerna inte nämnvärt påverkade skadorna i järnkrom i jämförelse med rent järn. Simuleringarna visade att de materialdefekter som uppkommer på grund av kollisionskaskader, som i sin tur orsakas av partikelbestrålning, är starkt beroende av de växelverkningsmodeller som används, nämligen de interatomiska potentialerna. Därför modifierades potentialer för järn, vanadium och wolfram för att bättre kunna modellera kollisionskaskader. I denna avhandling utvecklades även potentialer som möjliggör simulering av processer i komplicerade system bestående av plasmapartiklar samt ett eller flera väggmaterial. Med hjälp av dessa förklarades varför och i hur stor utsträckning molekyler bestående av både beryllium och deuterium eroderas från berylliumytor, då dessa exponeras för ett deuteriumplasma. Eftersom varken dagens fusions- och fissionsreaktorer eller experimentella faciliteter kan ge en heltäckande bild av vad som kan ske i framtida storskaliga fusionsreaktorer, är molekyldynamiska simuleringar till stor hjälp. Denna avhandling förbättrar nuvarande simuleringsmodeller, utvecklar nya modeller för fortsatta simuleringar samt ger insikt i komplicerade reaktorprocesser. Vi är således ett steg närmare en varaktig och trygg energikälla

Global scaling of the heat transport in fusion plasmas

A global heat flux model based on a fractional derivative of plasma pressure is proposed for the heat transport in fusion plasmas. The degree of the fractional derivative of the heat flux, a, is defined through the power balance analysis of the steady state. The model was used to obtain the experimental values of a for a large database of the Joint European Torus (JET) carbon-wall as well as ITER like-wall plasmas. The fractional degrees of the electron heat flux are found to be alpha < 2, for all the selected pulses in the database, suggesting a deviation from the diffusive paradigm. Moreover, the results show that as the volume integrated input power is increased, the fractional degree of the electron heat flux converges to alpha similar to 0.8, indicating a global scaling between the net heating and the pressure profile in the high-power JET plasmas. The model is expected to provide insight into the proper kinetic description for the fusion plasmas and improve the accuracy of the heat transport predictions.Peer reviewe

Temperature dependence of underdense nanostructure formation in tungsten under helium irradiation

Recently, tungsten has been found to form a highly underdense nanostructured morphology ("W fuzz") when bombarded by an intense flux of He ions, but only in the temperature window 900-2000 K. Using object kinetic Monte Carlo simulations (pseudo-3D simulations) parameterized from first principles, we show that this temperature dependence can be understood based on He and point defect clustering, cluster growth, and detrapping reactions. At low temperatures (2300 K), all He is detrapped from clusters, preventing the formation of the large clusters that lead to fuzz growth in the intermediate temperature range. (C) 2017 Elsevier B.V. All rights reserved.Peer reviewe

Chemical sputtering of Be due to D bombardment

Peer reviewe

Scenario development for D-T operation at JET

The JET exploitation plan foresees D-T operations in 2020 (DTE2). With respect to the first D-T campaign in 1997 (DTE1), when JET was equipped with a carbon wall, the experiments will be conducted in presence of a beryllium-tungsten ITER-like wall and will benefit from an extended and improved set of diagnostics and higher additional heating power (32 MW neutral beam injection + 8 MW ion cyclotron resonance heating). There are several challenges presented by operations with the new wall: a general deterioration of the pedestal confinement; the risk of heavy impurity accumulation in the core, which, if not controlled, can cause the radiative collapse of the discharge; the requirement to protect the divertor from excessive heat loads, which may damage it permanently. Therefore, an intense activity of scenario development has been undertaken at JET during the last three years to overcome these difficulties and prepare the plasmas needed to demonstrate stationary high fusion performance and clear alpha particle effects. The paper describes the status and main achievements of this scenario development activity, both from an operational and plasma physics point of view.Peer reviewe

Beryllium melting and erosion on the upper dump plates in JET during three ITER-like wall campaigns

Data on erosion and melting of beryllium upper limiter tiles, so-called dump plates (DP), are presented for all three campaigns in the JET tokamak with the ITER-like wall. High-resolution images of the upper wall of JET show clear signs of flash melting on the ridge of the roofshaped tiles. The melt layers move in the poloidal direction from the inboard to the outboard tile, ending on the last DP tile with an upward going waterfall-like melt structure. Melting was caused mainly by unmitigated plasma disruptions. During three ILW campaigns, around 15% of all 12376 plasma pulses were catalogued as disruptions. Thermocouple data from the upper dump plates tiles showed a reduction in energy delivered by disruptions with fewer extreme events in the third campaign, ILW-3, in comparison to ILW-1 and ILW-2. The total Be erosion assessed via precision weighing of tiles retrieved from JET during shutdowns indicated the increasing mass loss across campaigns of up to 0.6 g from a single tile. The mass of splashed melted Be on the upper walls was also estimated using the high-resolution images of wall components taken after each campaign. The results agree with the total material loss estimated by tile weighing (similar to 130 g). Morphological and structural analysis performed on Be melt layers revealed a multilayer structure of re-solidified material composed mainly of Be and BeO with some heavy metal impurities Ni, Fe, W. IBA analysis performed across the affected tile ridge in both poloidal and toroidal direction revealed a low D concentration, in the range 1-4 x 10(17) D atoms cm(-2).Peer reviewe

Role of the pedestal position on the pedestal performance in AUG, JET-ILW and TCV and implications for ITER

The role of the pedestal position on the pedestal performance has been investigated in AUG, JET-ILW and TCV. When the pedestal is peeling-ballooning (PB) limited, the three machines show a similar behaviour. The outward shift of the pedestal density relative to the pedestal temperature can lead to the outward shift of the pedestal pressure which, in turns, reduces the PB stability, degrades the pedestal confinement and reduces the pedestal width. Once the experimental density position is considered, the EPED model is able to correctly predict the pedestal height. An estimate of the impact of the density position on a ITER baseline scenario shows that the maximum reduction in the pedestal height is 10% while the reduction in the fusion power is between 10% and 40% depending on the assumptions for the core transport model usedIn other plasmas, where the pedestal density is shifted even more outwards relative to the pedestal temperature, the pedestal does not seem PB limited and a different behaviour is observed. The outward shift of the density is still empirically correlated with the pedestal degradation but no change in the pressure position is observed and the PB model is not able to correctly predict the pedestal height. On the other hand, the outward shift of the density leads to a significant increase of eta(e) and eta(i) (where eta(e,i) is the ratio of density to temperature scale lengths, eta(e,i) = L-eta e,L-i/L-Te,L-i) which leads to the increase of the growth rate of microinstabilities (mainly ETG and ITG) by 50%. This suggests that, in these plasmas, the increase in the turbulent transport due to the outward shift of the density might play an important role in the decrease of the pedestal performance.Peer reviewe

Efficient generation of energetic ions in multi-ion plasmas by radio-frequency heating

We describe a new technique for the efficient generation of high-energy ions with electromagnetic ion cyclotron waves in multi-ion plasmas. The discussed three-ion scenarios are especially suited for strong wave absorption by a very low number of resonant ions. To observe this effect, the plasma composition has to be properly adjusted, as prescribed by theory. We demonstrate the potential of the method on the world-largest plasma magnetic confinement device, JET (Joint European Torus, Culham, UK), and the high-magnetic-field tokamak Alcator C-Mod (Cambridge, USA). The obtained results demonstrate efficient acceleration of He-3 ions to high energies in dedicated hydrogendeuterium mixtures. Simultaneously, effective plasma heating is observed, as a result of the slowing-down of the fast He-3 ions. The developed technique is not only limited to laboratory plasmas, but can also be applied to explain observations of energetic ions in space-plasma environments, in particular, He-3-rich solar flares.Peer reviewe

Effect of collision cascades on dislocations in tungsten: A molecular dynamics study

Tungsten (W) is the prime candidate material for the divertor and other plasma-facing components in DEMO. The point defects (i.e. vacancies and self-interstitials) produced in collision cascades caused by incident neutrons aggregate into dislocation loops (and voids), which strongly affect the mechanical properties. The point defects also interact with existing microstructural features, and understanding these processes is crucial for modelling the long term microstructural evolution of the material under fusion conditions. In this work, we performed molecular dynamics simulations of cascades interacting with initially straight edge dislocation dipoles. It was found that the residual vacancy number usually exceeds the residual interstitial number for cascades interacting with vacancy type dipoles, but for interstitial type dipoles these are close. We observed that a cascade near a dislocation promotes climb, i.e. it facilitates the movement of point defects along the climb direction. We also observed that the dislocations move easily along the glide direction, and that kinks are formed near the centre of the cascade, which then facilitate the movement of the dipoles. Some dipoles are sheared off by the cascade, and this is dependent on PKA energy, position, direction, and the width of dipole

RF sheath modeling of experimentally observed plasma surface interactions with the JET ITER-Like Antenna

Waves in the Ion Cyclotron Range of Frequencies (ICRF) enhance local Plasma-Surface Interactions (PSI) near the wave launchers and magnetically-connected objects via Radio-Frequency (RF) sheath rectification. ITER will use 20MW of ICRF power over long pulses, questioning the long-term impact of RF-enhanced localized erosion on the lifetime of its Beryllium (Be) wall. Recent dedicated ICRF-heated L-mode discharges documented this process on JET for different types of ICRF antennas. Using visible spectroscopy in JET ICRF-heated L-mode discharges, poloidally-localized regions of enhanced (by similar to 2-4x) Be I and Be II light emission were observed on two outboard limiters magnetically connected to the bottom of the active ITER-Like Antenna (ILA). The observed RF-PSI induced by the ILA was qualitatively comparable to that induced by the JET standard, type-A2 antennas, for similar strap toroidal phasing and connection geometries. The Be II line emission was found more intense when powering the bottom half of the ILA rather than its top half. Conversely, more pronounced SOL density modifications were observed with only top array operation, on field lines connected to the top half of the ILA. So far the near-field modeling of the ILA with antenna code TOPICA (Torino Polytechnic Ion Cyclotron Antenna), using curved antenna model, was partially able to reproduce qualitatively the observed phenomena. A quantitative discrepancy persisted between the observed Be source amplification and the calculated, corresponding increases in E-// field at the magnetically connected locations to the ILA when changing from only top to only bottom half antenna operation. This paper revisits these current drive phased and half-ILA powered cases using for the new simulations flat model of the ILA and more realistic antenna feeding to calculate the E-// field maps with TOPICA code. Further, the Self-consistent Sheaths and Waves for Ion Cyclotron Heating Slow Wave (SSWICH-SW) code, which couples slow wave evanescence with DC Scrape-Off Layer (SOL) biasing, is used to estimate the poloidal distribution of rectified RF-sheath Direct Current (DC) potential V-DC in the private SOL between the ILA poloidal limiters. The approach so far was limited to correlating the observed, enhanced emission regions at the remote limiters to the antenna near-electric fields, as calculated by TOPICA. The present approach includes also a model for the rectification of these near-fields in the private SOL of the ILA. With the improved approach, when comparing only top and only bottom half antenna feeding, we obtained good qualitative correlation between all experimental measurements and the calculated local variations in the E-// field and V-DC potential.Peer reviewe