We develop a machine-learned interatomic potential for AlCrCuFeNi high-entropy alloys (HEA) using a diverse set of structures from density functional theory calculated including magnetic effects. The potential is based on the computationally efficient tabulated version of the Gaussian approximation potential method (tabGAP) and is a general-purpose model for molecular dynamics simulation of the HEA system, with additional emphasis on radiation damage effects. We use the potential to study key properties of AlCrCuFeNi HEAs at different compositions, focusing on the FCC/BCC phase stability. Monte Carlo swapping simulations are performed to understand the stability and segregation of the HEA and reveal clear FeCr and Cu segregation. Close to equiatomic composition, a transition from FCC to BCC is detected, following the valence electron concentration stability rule. Furthermore, we perform overlapping cascade simulations to investigate radiation damage production and tolerance. Different alloy compositions show significant differences in defect concentrations, and all alloy compositions show enrichment of some elements in or around defects. We find that, generally, a lower Al content corresponds to lower defect concentrations during irradiation. Furthermore, clear short-range ordering is observed as a consequence of continued irradiation.

The high-energy repulsive interaction between nuclei at distances much smaller than the equilibrium bond length is the key quantity determining the nuclear stopping power and atom scattering in keV and MeV radiation events. This interaction is traditionally modeled within orbital-free density functional theory with frozen atomic electron densities, following the Ziegler-Biersack-Littmark (ZBL) model. In this work, we calculate atom pair-specific repulsive interatomic potentials with the ZBL model, and compare them to two kinds of quantum chemical calculations (second-order M & oslash;ller-Plesset perturbation theory in flexible Gaussian basis sets as well as density functional theory with numerical atomic orbital basis sets) which go well beyond the limitations in the ZBL model, allowing the density to relax in the calculations. We show that the repulsive interatomic potentials predicted by the two quantum chemical models agree within similar to 1% for potential energies above 30 eV, while the ZBL pair-specific potentials and universal ZBL potentials differ much more from either of these calculations. We provide pair-specific fits of the screening functions in terms of three exponentials to the calculations for all pairs Z1-Z2 for 1 Zi 92, and show that they agree within similar to 2% with the raw data. We use these potentials to simulate ion implantation depth profiles in single-crystalline Si and show very good agreement with experiment. However, we also show that under channeling conditions, the attractive part of the potential can affect the depth profiles.

Disordering of solids often leads to amorphization, but polymorph transitions, facilitated by favorable atomic rearrangements, may temporarily help to maintain long-range periodicity in the solid state. In far-from-equilibrium situations, such as atomic collision cascades, these rearrangements may not necessarily follow a thermodynamically gainful path, but may be kinetically limited. In this Letter, we focus on such crystallization instead of amorphization in collision cascades in gallium oxide (Ga_{2}O_{3}). We determine the disorder threshold for irreversible β→γ polymorph transition and explained why it results in elevating energy to that of the γ polymorph, which exhibits the highest polymorph energy in the system below the amorphous state. Specifically, we demonstrate that upon reaching the disorder transition threshold, the Ga sublattice kinetically favors transitioning to the γ-like configuration, requiring significantly less migration for Ga atoms to reach the lattice sites during postcascade processes. As such, our data provide a consistent explanation of this remarkable phenomenon and can serve as a toolbox for predictive multipolymorph fabrication.

A series of experiments has been conducted in which thin foils containing large polycrystals of Ni (single crystals from the perspective of transmission electron microscopy) have been irradiated with 300 key Ni ions at temperatures from 25 degrees to 475 degrees C. The aim was to examine the fundamental aspects of the build-up of extended defects in a "simple" system with no implantation of foreign species and without the likelihood of segregation, precipitation or formation of new phases. Experiments were carried out using the MIAMI-2 facility in which the development of radiation damage is observed (and recorded) whilst ion-irradiating in-situ in a transmission electron microscope. Surprisingly, all irradiations of the electrochemically-thinned foils of Ni resulted in the accumulation of dislocations to form low-angle grain boundaries such that single crystal material was converted into a series of grains, each typically less than 200 nm in width but generally more than 1 mu m in length with the long axis approximately parallel to the edge of the foil. The early stages of this process have been modelled using Molecular Dynamics simulations and an interpretation of this process of radiation-induced grain-boundary formation is discussed in terms of the coupled effects of irradiation, temperature and stress induced by the radiation damage. The stress arises due to swelling in the thin irradiated region of the jet-polished specimens (with a wedge-shaped radial cross section) which is constrained by deeper-lying unirradiated material. The position in which a grain boundary forms is determined by the interaction of glisssile dislocations with the stress induced by the radiation-damaged layer and that from a neighbouring boundary.

Machine learning (ML) has become widely used in the development of interatomic potentials for molecular dynamics simulations. However, most ML potentials are still much slower than classical interatomic potentials and are usually trained with near equilibrium simulations in mind. In this work, we develop ML potentials for Cu, Al and Ni using the Gaussian approximation potential (GAP) method. Specifically, we create the low-dimensional tabulated versions (tabGAP) of the potentials, which allow for two orders of magnitude higher computational efficiency than the GAPs, enabling simulations of large multi-million atomic systems. The ML potentials are trained using diverse curated databases of structures and include fixed external repulsive potentials for short-range interactions. The potentials are extensively validated and used to simulate a wide range of fundamental materials properties, such as stacking faults and threshold displacement energies. Furthermore, we use the potentials to simulate single-crystal uniaxial compressive loading in different crystal orientations with both pristine simulation cells and cells containing pre-existing defects.

Radiation-induced defect production in tungsten was studied by a combination of experimental and simulation methods. The analysis of structural defects was performed using multi-energy Rutherford backscattering spectroscopy in channeling configuration (multi-energy C-RBS). To create different microstructures, (111) tungsten (W) single crystals were irradiated with W ions at two different doses (0.02 and 0.2 dpa) at 290 K. Detailed transmission electron microscopy (TEM) analysis of the samples revealed the presence of dislocation lines and loops of different sizes. The RBSADEC code was used to simulate the measured C-RBS spectra, recorded with four different He beam energies along the <111> direction. For the first time for tungsten, molecular dynamics (MD) simulations of overlapping cascades were used as input. The well-known method of randomly displaced atoms (RDA) was applied for comparison. RDA does not provide a satisfactory understanding of the nature of the induced defect structure. With MD, a very good agreement between the simulated and experimental spectra was obtained for the sample prepared at a lower dose, despite the fact that the absolute defect densities are two orders of magnitude higher than those found with TEM. A discrepancy is observed for the high-dose-irradiated sample, which is ascribed to the presence of extended defects such as dislocation lines, which are clearly observed by TEM, but cannot be formed in finite size MD cells. RBSADEC with MD cells as input can describe correctly the response of the RBS signal with analysing beam energy while RDA as input gives the wrong trend.

Retention of hydrogen isotopes (protium, deuterium and tritium) in tungsten is one of the most severe issues in design of fusion power plants, since significant trapping of tritium may cause exceeding radioactivity safety limits in future reactors. Hydrogen isotopes in tungsten can be detected using the nuclear reaction analysis method in channeling mode (NRA/C). However, the information hidden within the experimental spectra is subject to interpretation. In this work, we propose the methodology to interpret the response of the experimental NRA/C spectra to the specific lattice locations of deuterium by simulations of the NRA/C spectra from atomic structures of deuterium lattice locations as obtained from the first principles calculations. We show that trapping conditions, i.e., states of local crystal structures retaining deuterium, affect the lattice locations of deuterium and the change of lattice locations can be detected by ion channeling method. By analyzing the experimental data, we are able to determine specific information on the deuterium trapping conditions, including the number of deuterium atoms trapped by one vacancy as well as the presence of impurity atoms along with deuterium in vacancies.

Injecting high-energy heavy ions in the electronic stopping regime into solids can create cylindrical damage zones called latent ion tracks. Although these tracks form in many materials, none have ever been observed in diamond, even when irradiated with high-energy GeV uranium ions. Here we report the first observation of ion track formation in diamond irradiated with 2–9 MeV C 60 fullerene ions. Depending on the ion energy, the mean track length (diameter) changed from 17 (3.2) nm to 52 (7.1) nm. High resolution scanning transmission electron microscopy (HR-STEM) indicated the amorphization in the tracks, in which π-bonding signal from graphite was detected by the electron energy loss spectroscopy (EELS). Since the melting transition is not induced in diamond at atmospheric pressure, conventional inelastic thermal spike calculations cannot be applied. Two-temperature molecular dynamics simulations succeeded in the reproduction of both the track formation under MeV C 60 irradiations and the no-track formation under GeV monoatomic ion irradiations.

Low-threshold solid-state detectors with single electron excitation sensitivity can probe nuclear recoil energies in the sub-100 eV range, coinciding with the typical threshold displacement energies in the detector material. We investigate the daily and annual modulation of the observable event rate for dark matter mass ranging from 0.2 to 5 GeV/c2 in a silicon detector, considering the energy threshold and the direction of the nuclear recoil. The data for the energy threshold is obtained from a molecular dynamics simulation. It is shown that the directional dependence of the threshold energy and the motion of the laboratory result in the modulation of the interaction event rate. We demonstrate silicon's average annual interaction rate is more considerable than germanium for low-mass dark matter. However, their event rates take a similar trend in large dark matter masses. Thus, silicon can be a reliable target to discriminate low-mass dark matter from backgrounds. We also find 8 h and 12h periodicities in the time series of event rates for silicon detectors due to the 45-degree symmetry in the silicon crystal structure.

The WMoTaNbV alloy has shown promise for applications as a solid state hydrogen storage material. It absorbs significant quantities of H directly from the atmosphere, trapping it with high energy. In this work, the dynamics of the absorption of hydrogen isotopes are studied by determining the activation energy for the solubility and the solution enthalpy of H in the WMoTaNbV alloy. The activation energy was studied by heating samples in a H atmosphere at temperatures ranging from 20 °C to 400 °C and comparing the amounts of absorbed H. The solution activation energy EA of H was determined to be EA=0.22±0.02 eV (21.2 ± 1.9 kJ/mol). The performed density functional theory calculations revealed that the neighbouring host atoms strongly influenced the solution enthalpy, leading to a range of theoretical values from −0.40 eV to 0.29 eV (−38.6 kJ/mol to 28.0 kJ/mol).

Refractory tungsten-based medium- and high-entropy alloys form a promising class of strong, heat- and radiation-resistant materials for nuclear applications. Here, we systematically explore the radiation tolerance of Mo-Nb-Ta-V-W alloys using molecular dynamics simulations and a machine-learned interatomic potential. Going from pure W to W-based equiatomic binaries, ternaries, quaternary, and the quinary high-entropy alloy, we simulate the radiation damage accumulation up to 0.4–0.8 dpa through cumulative collision cascades. We find that the radiation damage and evolution are controlled by a combination of cascade-induced clustering, the balance in migration of vacancies and interstitials, and defect cluster binding energies. These mechanisms are strongly influenced by atom size, among which vanadium as the smallest atom is decisive. In pure W and alloys without V, the microstructure is characterised by large and growing interstitial dislocation loops. In stark contrast, in alloys containing V, vacancy dislocation loops are formed directly in collision cascades and the balanced migration rate of vacancies and interstitials promotes recombination and prevents growth of interstitial loops. The atom size differences also lead to clear segregation, with small atoms (V) in interstitial clusters and larger atoms (Ta, Nb) segregating around vacancy clusters. Furthermore, the small cluster sizes, formation of vacancy loops, segregation, and balanced migration in V-containing alloys lead to low swelling and an exceptionally efficient defect annealing compared to pure W and V-free alloys. Our results highlight WTaV as a promising low-activation material, where almost 90% of defects are annealed at 2000 K during 5 ns compared to <20% in pure W.

β-gallium oxide (β-Ga2O3) shows great promise for electronics applications, particularly, in future space operating devices exposed to harsh radiation environments for extended times. This study focuses on crucial, yet not fully explored, aspects of radiation damage in this material, such as threshold displacement energies and formation of various radiation-induced Frenkel pairs. Analyzing over 5,000 molecular dynamics simulations based on our machine-learning potentials, we conclude that the threshold displacement energies for two Ga sites, the tetrahedral (22.9 eV) and octahedral (20 eV) ones, differ stronger than the same values for three different O sites, which range only between 17 eV and 17.4 eV. Mapping of threshold displacement energies unveils significant differences in displacements for all five atomic sites. Our newly developed defect identification methodology successfully classified multiple Frenkel pair types in β-Ga2O3, with over ten different Ga and two primary O ones with a predominant O split interstitial at the O1 site. Finally, the calculated recombination energy barriers suggest that O Frenkel pairs are more likely to recombine upon annealing than Ga. These insights are pivotal for understanding the radiation damage and defect formation in Ga2O3, providing the basis for design of Ga2O3-based electronics with high radiation resistance.

We consider dark matter velocity distributions with an anisotropic component, and analyze how the velocity structure can be probed in a solid state ionization detector with no directional detection capability using a daily modulation effect due to the anisotropic response function of the target. We show that with an energy resolution of < 10 eV it is possible to identify the presence of an anisotropic component consistent with observations for sub-GeV dark matter, and that introduction of daily modulation information substantially improves the sensitivity in a narrow mass range.

Sputtering of metal surfaces can be both a beneficial phenomenon, for instance in the coating industry, or an undesired side-effect, for instant materials subjected to irradiation. While the average sputtering yields are well known in common metals, recent studies have shown that the yields can depend on the crystallographic orientation of the surface much stronger than commonly appreciated. In this study, we investigate by computational means, molecular dynamics, the sputtering of single crystalline Ag surfaces under various incoming energies. The results at low and high energy are compared to experimental results for single crystalline Ag nanocubes of different orientations. We observe strong differences between the sputtering yields of different surface directions and ion energies. We analyze the results in terms of the atom cluster size of the sputtered materials, and show that the cluster size distribution is a key factor to understand the correspondence between simulations and experiments. At low energies mainly single atoms are sputtered, whereas at higher energies the sputtered material is mainly in atom clusters.

In the present work, Raman spectroscopy measurements and molecular dynamics simulations were used to investigate damage production in suspended single-layer graphene when irradiated by 23 MeV I, 3 MeV Cu and 18 MeV Cu beams. Despite the high energies of the used swift heavy ion beams, we found no evidence of ion track formation, i.e. all damage imparted to graphene was due to elastic collisions between ions and carbon atoms. Comparing experimental results with simulations, we conclude that a significant amount of energy (at least 40 % in the case of 23 MeV I irradiation) is dissipated away from graphene following the ion impact, and is a likely reason for the absence of ion tracks.

The threshold displacement energy in solid state detector materials varies from several eV to \lesssim ≲ 100 eV. If a stable or long lived defect is created as a result of a nuclear recoil event, some part of the recoil energy is stored in the deformed lattice and is therefore not observable in a phonon detector. Thus, an accurate model of this effect is necessary for precise calibration of the recoil energy measurement in low threshold phonon detectors. Furthermore, the sharpness of the defect creation threshold varies between materials. For a hard material such as diamond, the sharp threshold will cause a sudden onset of the energy loss effect, resulting in a prominent peak in the observed recoil spectrum just below the threshold displacement energy. We describe how this effect can be used to discriminate between nuclear and electron recoils using just the measured recoil spectrum.

The angular distributions of atoms sputtered by the noble gas cluster ion beam from metal surfaces are studied. The experimental results on the angular distributions of Cu and W atoms sputtered by 10 keV Ar, Kr, and Xe GCIB are presented. The deviation from the conventional << lateral >> angular distribution, found in previous works was studied in detail with new experimental data.The molecular dynamics simulations are performed for the detailed study of the mechanisms that affect the angular distributions. The simulation of consequent impacts considered the effects of the bombarding cluster ion fluence and cluster size distribution. The significant effect of energy per cluster atom on the angular distributions was revealed and explained. Both the cluster size distribution and the surface topography were found to affect the angular distributions of sputtered atoms. The mechanisms of these effects were analyzed.

Nano-porosity in amorphous Ge formed by swift heavy ion irradiation displays a peculiar self-organisation process. Initially almost randomly distributed pores grow with increasing irradiation fluence and segregate in layers orientated parallel to the sample surface. This self-organisation mechanism depends on the ion energy, thickness of the amorphous Ge layer and the angle of ion incidence and shows a characteristic length depending on ion energy and irradiation angle. Molecular dynamics simulations of individual ion tracks show that voids form due to the transition from the low-density amorphous to the high-density liquid phase, which also gives rise to a flow directed away from large pores and surfaces. The flow results in a characteristic distance from surfaces and larger pores, below which new voids do not form, and supports the formation of voids at the amorphous/ crystalline interface. Simulations also demonstrate that, while direct impacts can reposition small voids, partial or nearby impacts promote their growth at the same location. These processes are plausible drivers for the self -organization.

Nuclear fusion is one of the most promising concepts for future energy production, due to the almost endless source of fuel and the lack of greenhouse effects during operation. However, to successfully build a fusion reactor, the development of new materials and knowledge of their behavior are needed. One important structural part of the reactor and the reactor vessel is the wall facing the plasma. The wall will be bombarded by the products of the nuclear reaction, which will erode and degrade its performance. In this work, we study the sputtering of different tungsten surfaces under various conditions, obtaining a deeper understanding of the process using molecular dynamics simulations. Additionally, we present the evolution of W fuzz cells and the effect of surface feature height on the erosion and sputtering of the surfaces under ion irradiation.