Reflection and implantation of low energy helium (He) ions by tungsten (W) substrate are studied using molecular dynamics (MD) simulations. Motivated by the ITER divertor design, our study considers a range of W substrate temperatures (300 K, 1000 K, 1500 K), a range of He atom incidence energies ($\le$100 eV) and a range of angles of incidence ($0^{\circ}$-$75^{\circ}$) with respect to substrate normal. The MD simulations quantify the reflection and implantation function, the integrated moments such as the particle/energy reflection coefficients and average implantation depths. Distributions of implantation depths, reflected energy, polar and azimuthal angles of reflection are obtained, as functions of simulation parameters, such as W substrate temperature, polar angle of incidence, the energy of incident He, and the type of W substrate surface. Comparison between the MD simulation results, the results obtained using SRIM simulation package, and the existing experimental and theoretical results is provided.
Tungsten is the main candidate material for plasma-facing armour components in future fusion reactors. Bombardment with energetic fusion neutrons causes collision cascade damage and defect formation. Interaction of defects with helium, produced by transmutation and injected from the plasma, modifies defect retention and behaviour. Here we investigate the residual lattice strains caused by different doses of helium-ion-implantation into tungsten and tungsten-rhenium alloys. Energy and depth-resolved synchrotron X-ray micro-diffraction uniquely permits the measurement of lattice strain with sub-…
Helium implantation in epitaxial thin films is a way to control the out-of-plane deformation independently from the in-plane strain controlled by epitaxy. In particular, implantation by means of a helium microscope allows for local implantation and patterning down to the nanometer resolution, which is of interest for device applications. We present here a study of bismuth ferrite (BiFeO3) films where strain was patterned locally by helium implantation. Our combined Raman, XRD and TEM study shows that the implantation causes an elongation of the BiFeO3 unit cell and ultimately a transition towa…
The different point defects formed by two hydrogen atoms or two helium atoms in tungsten were investigated through first-principles calculation. The energetically favorable site for a hydrogen atom is tetrahedral interstitial site while substitutional site is the most preferred site for a helium atom. The formation energies of two hydrogen or helium atoms are determined by their positions, and there are not a multiple of a single atom's. After relaxation, two adjacent hydrogen atoms are away from each other while helium atoms are close to. The reasons for the interaction between two hydrogen o…
Helium-ion-induced swelling and blistering of single-crystal tungsten is investigated using a Helium Ion Microscope for site-specific dose-controlled irradiation (at 25 keV) with analysis by Helium Ion Microscopy, Atomic Force Microscopy and Transmission Electron Microscopy (cross-sectioning by Focused Ion Beam milling). Our measurements show that the blister cavity forms at the depth of the helium peak and that nanobubbles coalesce to form nanocracks within the envelope of the ion stopping range, causing swelling of the blister shell. These results provide the first direct experimental eviden…
The formation of helium cavities in coarse-grained materials produces hardening proportional to the number density and size of the cavities and due to the interaction of dislocations with intragranular helium defects. In nanostructured metals containing a high density of interfacial sinks, preferential cavity formation on the grain boundaries instead produces softening and often attributed to enhanced interfacial plasticity. Employing two grades of ultrafine-grained tungsten, we explore this effect using targeted implantation studies to map cavity evolution as a function of the irradiation con…
In this work, we combine Density Functional Theory data with a Thermodynamic and a kinetic model to determine the total concentration of hydrogen implanted in the sub-surface of tungsten exposed to a hydrogen flux. The sub-surface hydrogen concentration is calculated given a flux of hydrogen, a temperature of implantation, and the energy of the incoming hydrogen ions as independent variables. This global model is built step by step; an equilibrium between atomic hydrogen within bulk tungsten and a molecular hydrogen gas phase is first considered, and the calculated solubility is compared with …
Molecular dynamics simulations were performed to study the dependence of migration behaviours of single helium atoms near tungsten surfaces on the surface orientation and temperature. For W{100} and W{110} surfaces, He atoms can quickly escape out near the surface without accumulation even at a temperature of 400 K. The behaviours of helium atoms can be well-described by the theory of continuous diffusion of particles in a semi-infinite medium. For a W{111} surface, the situation is complex. Different types of trap mutations occur within the neighbouring region of the W{111} surface. The trap …
Using X-ray micro-diffraction and surface acoustic wave spectroscopy, we measure lattice swelling and elastic modulus changes in a W-1%Re alloy after implantation with 3110 appm of helium. A fraction of a percent observed lattice expansion gives rise to an order of magnitude larger reduction in the surface acoustic wave velocity. A multiscale elasticity, molecular dynamics, and density functional theory model is applied to the interpretation of observations. The measured lattice swelling is consistent with the relaxation volume of self-interstitial and helium-filled vacancy defects that domina…
Tungsten is the main candidate material for plasma-facing armour components in future fusion reactors. In-service, fusion neutron irradiation creates lattice defects through collision cascades. Helium, injected from plasma, aggravates damage by increasing defect retention. Both can be mimicked using helium-ion-implantation. In a recent study on 3000 appm helium-implanted tungsten (W-3000He), we hypothesized helium-induced irradiation hardening, followed by softening during deformation. The hypothesis was founded on observations of large increase in hardness, substantial pile-up and slip-step f…
The production of energy through nuclear fusion poses serious challenges related to the stability and performance of materials in extreme conditions. In particular, the constant bombardment of the walls of the reactor with high doses of He ions is known to lead to deleterous changes in their microstructures. These changes follow from the aggregation of He into bubbles that can grow and blister, potentially leading to the contamination of the plasma, or to the degradation of their mechanical properties. We computationally study the behavior of small clusters of He atoms in W in conditions relev…
Based on the in-detail tracking of the movements of atoms in a large number of molecular dynamics simulation boxes, we find that the diffusion of H and He atoms in single-crystal W is composed of non-Markovian jumps. The waiting time distribution of the triggering of jumps is not the usually recognized exponential distribution, but a temperature-dependent power-law distribution. The power-law distribution of the waiting time may lead to clear ergodicity-breaking diffusion, a phenomenon that has formerly been reported to only occur in complex systems such as living biological cells or soft matt…
Despite well documented first-principles theoretical determination of the low migration energy (0.06 eV) of a single He in tungsten, fully quantum mechanical calculations on the migration of a He pair still present a challenge due to the complexity of its trajectory. By identifying the six most stable configurations of the He pair in W and decomposing its motion into rotational, translational, and rotational-translational routines, we are able to determine its migration barrier and trajectory. Our density functional theory calculations demonstrate a He pair has three modes of motion: a close o…
Under low energy and high flux/fluence irradiation of helium (He) atoms, the formation and bursting of He bubbles on tungsten (W) surfaces play important roles in the morphological evolution of component surfaces and impurity production in fusion reactors. Microscopically, the bursting of He bubbles is a stochastic process, and He bubbles have statistically average lifetimes. In the present paper, a molecular dynamics-based method was developed to extract, for the first time, the lifetime of He bubbles near tungsten surfaces. It was found that He bubble bursting can be treated as an activated …
Helium implantation in surfaces is of interest for plasma facing materials and other nuclear applications. Vanadium as both a representative bcc material and a material relevant for fusion applications is implanted using a Helium ion beam microscope, and the resulting swelling and nanomechanical properties are quantified. These values are put in correlation to data obtained from micro residual stress measurements using a focused ion beam based ring-core technique. We found that the swelling measured is similar to literature values. Further we are able to measure the surface stress caused by th…
Graph neural network prediction of temperature-dependent hydrogen diffusion and thermal conductivity tensors of tungsten containing helium bubbles and grain boundaries
Graduate School of Science and Engineering, Yamagata University（山形大学理工学研究科）；National Institute for Fusion Science（国立研究開発法人核融合科学研究所）
Molecular dynamics (MD) simulations were performed to study the cumulative bombardments of low-energy (60-200 eV) helium (He) atoms on tungsten (W) surfaces. The behaviour of He and the response of the W surface were investigated. The He incident energy and tungsten temperature play important roles on the formation and growth of He clusters. The temperature can promote the coalescence of He clusters and increase the size of the He clusters. A stratification phenomenon of the He depth distribution has been observed. The rupture of the He clusters and, at the same time, the escape and re-deposit…
We report on the use of helium ion implantation to independently control the out-of-plane lattice constant in epitaxial La0.7Sr0.3MnO3 thin films without changing the in-plane lattice constants. The process is reversible by a vacuum anneal. Resistance and magnetization measurements show that even a small increase in the out-of-plane lattice constant of less than 1% can shift the metal-insulator transition and Curie temperatures by more than 100 °C. Unlike conventional epitaxy-based strain tuning methods which are constrained not only by the Poisson effect but by the limited set of available su…
Developing a comprehensive understanding of the modification of material properties by neutron irradiation is important for the design of future fission and fusion power reactors. Self-ion implantation is commonly used to mimic neutron irradiation damage, however an interesting question concerns the effect of ion energy on the resulting damage structures. The reduction in the thickness of the implanted layer as the implantation energy is reduced results in the significant quandary: Does one attempt to match the primary knock-on atom energy produced during neutron irradiation or implant at a mu…
Properties of point defects resulting from the incorporation of inert-gas atoms in bcc tungsten are investigated systematically using first-principles density functional theory (DFT) calculations. The most stable configuration for the interstitial neon, argon, krypton and xenon atoms is the tetrahedral site, similarly to what was found earlier for helium in W. The calculated formation energies for single inert-gas atoms at interstitial sites as well as at substitutional sites are much larger for Ne, Ar, Kr and Xe than for He. While the variation of the energy of insertion of inert-gas defects …
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and find accurate parameterizations for potentials using traditional approaches. Machine-learning has emerged as an effective alternative approach to develop accurate and robust interatomic potentials. Starting with a very general model form, the potential is learned directly from a database of electronic structure calculations and therefore can be viewed as a mu…
W-O deposits with complex morphologies and significant He contents will growth on the surface of plasma facing components exposed to He discharges. To mimic the re/co-deposition process, W-O-He coatings were produced by implanting He+ ions on W films grown by pulsed laser deposition (PLD). The use of appropriate PLD experimental parameters such as Ar or He background atmospheres induces the deposition of porous or amorphous-like W-O structures, respectively. After multiple ion implantation stages using 150 keV, 100 keV and 50 keV incident He+ ion beams with a total fluence of 5 x 1017 ion/cm^2…
We present experimental results and numerical Finite Element analysis to describe surface swelling due to the creation of buried graphite-like inclusions in diamond substrates subjected to MeV ion implantation. Numerical predictions are compared to experimental data for MeV proton and helium implantations, performed with scanning ion microbeams. Swelling values are measured with white light interferometric profilometry in both cases. Simulations are based on a model which accounts for the through-the-thickness variation of mechanical parameters in the material, as a function of ion type, fluen…
We carry out generalized-ensemble molecular dynamics simulations of the formation of small Helium (He) clusters in bulk Tungsten (W), a process of practical relevance for fusion energy production. We calculate formation free energies of small Helium clusters at temperatures up to the melting point of W, encompassing the whole range of interest for fusion-energy production. From this, parameters like cluster break-up or formation rates can be calculated, which help to refine models of microstructure evolution in He-irradiated Tungsten.
