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Mark R. Gilbert

Publications and source records attributed to Mark R. Gilbert.

10 recordsLinked to original sources

Insights Into Radiation Damage in YBa$_2$Cu$_3$O$_{7-\delta}$ From Machine-Learned Interatomic Potentials

Accurate prediction of radiation damage in YBa$_2$Cu$3$O${7-\delta}$ (YBCO) is essential for assessing the performance of high-temperature superconducting (HTS) tapes in compact fusion reactors. Existing empirical interatomic potentials have been used to model radiation damage in stoichiometric YBCO, but fail to describe oxygen-deficient compositions, which are ubiquitous in industrial Rare-Earth Barium Copper Oxide conductors and strongly influence superconducting properties. In this work, we demonstrate that modern machine-learned interatomic potentials enable predictive modelling of radiation damage in YBCO across a wide range of oxygen stoichiometries, with higher fidelity than previous empirical models. We employ two recently developed approaches: an Atomic Cluster Expansion (ACE) potential and a tabulated Gaussian Approximation Potential (tabGAP). Both models accurately reproduce Density Functional Theory (DFT) energies, forces, and threshold displacement energy distributions, providing a reliable description of atomic-scale collision processes. Molecular dynamics simulations of 5 keV cascades predict enhanced peak defect production and recombination relative to a widely used empirical potential, indicating different cascade evolution. By explicitly varying oxygen deficiency, we show that total defect production depends only weakly on stoichiometry, offering insight into the robustness of radiation damage processes in oxygen-deficient YBCO. Finally, fusion-relevant 300 keV cascade simulations reveal amorphous regions with dimensions comparable to the superconducting coherence length, consistent with electron microscopy observations of neutron-irradiated HTS tapes. These results establish machine-learned interatomic potentials as efficient and predictive tools for investigating radiation damage in YBCO across relevant compositions and irradiation conditions.

cond-mat.supr-con

Machine-Learned Interatomic Potentials for Structural and Defect Properties of YBa$_2$Cu$_3$O$_{7-\delta}$

High-Temperature Superconductors (HTS) such as YBa2Cu3O7-delta (YBCO) are essential for next-generation Tokamak fusion reactors, where Rare-Earth Barium Copper Oxides (REBCO) form the functional layers in HTS magnets. Because YBCO's superconductivity depends strongly on oxygen stoichiometry and defect structure, atomistic simulations can provide crucial insight into radiation-damage mechanisms and pathways to maintain material performance. In this work, we develop and benchmark four Machine-Learned Interatomic Potentials (MLPs) for YBCO: the Atomic Cluster Expansion (ACE), the Message-Passing Atomic Cluster Expansion (MACE), the Gaussian Approximation Potential (GAP), and the Tabulated Gaussian Approximation Potential (tabGAP), trained on an extensive Density Functional Theory (DFT) database explicitly designed to include irradiation-damaged-like configurations. The resulting models achieve DFT-level accuracy across a wide range of atomic environments, faithfully capturing the interatomic forces relevant to radiation damage processes. Among the tested models, MACE delivers the highest accuracy, although at greater computational cost, while ACE and tabGAP provide an excellent balance between efficiency and fidelity. These machine-learned potentials establish a robust foundation for large-scale molecular dynamics simulations of radiation-induced defect evolution in complex superconducting materials

cond-mat.supr-con

Threshold Displacement Energies of Oxygen in YBa$_2$Cu$_3$O$_7$: A Multi-Physics Analysis

Neutron bombardment of high temperature superconducting (HTS) magnets may compromise the integrity of the magnetic confinement in future fusion reactors. The amount of damage produced by a single neutron can be predicted from the threshold displacement energies (TDE) of the constituent ions in the HTS materials, such as the Rare Earth Cuperates. Therefore, in this work a Multiphysics simulation approach is adopted to determine the threshold displacement energies for oxygen in YBa2Cu3O7. Classical molecular dynamics (MD) simulations are employed to determine statistically representative TDEs for all four oxygen sites and these results are validated using Born-Oppenheimer MD employing forces derived from Density Functional Theory (DFT). The simulations were performed at the operational temperature (25 K) and the temperature of existing neutron irradiation studies (360 K) enabling a discussion about the relevance of this data. Overall, these findings enhance our understanding of radiation-induced damage in HTS materials and provide data that can be incorporated into higher order models offering critical insights into shielding design and magnet longevity.

cond-mat.supr-con

First-principles study of the energetics and the local chemical ordering of tungsten-based alloys

Tungsten (W) is considered a leading candidate for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for magnetic and inertial fusion energy reactors are its high melting point, high thermal conductivity, low sputtering yield, and low long-term disposal radioactive footprint. However, tungsten also presents a very low fracture toughness, primarily associated with inter-granular failure and bulk plasticity, limiting its applications. In recent years, several families of tungsten-based alloys have been explored to overcome the aforementioned limitations of pure tungsten. These might include tungsten-based high-entropy alloys (W-HEAs) and the so-called tungsten-based "smart alloys". In this work, we present a computational approach that uses first-principles DFT electronic structure calculations to understand the effect of the chemical environment on tungsten-based alloys. In particular, we compared the Special Quasi-random Structure (SQS) and the DFT-coupled Monte Carlo (MC-DFT) methods when investigating the short-range order and elastic properties of two equimolar WCrTaTi and WVTaTi W-HEAs, and two WCrTi and WCrY W-SAs. We found that structures after MC-DFT calculation have lower cohesive energies than SQS structures, with shorter lattice constants, and large elastic properties values. Furthermore, distinct element segregation was studied by calculating the SRO parameter and radius distribution function. The total density of states suggested that the existence of SRO could improve the stability of the structure.

cond-mat.mtrl-sci

Intense γ-photon and high-energy electron production by neutron irradiation: effects of nuclear excitations on reactor materials

The effects of neutron irradiation on materials are often interpreted in terms of atomic recoils, initiated by neutron impacts and producing crystal lattice defects. In addition, there is a remarkable two-step process, strongly pronounced in the medium-weight and heavy elements. This process involves the generation of energetic γ photons in nonelastic collisions of neutrons with atomic nuclei, achieved via capture and inelastic reactions. Subsequently, high-energy electrons are excited through the scattering of γ photons by the atomic electrons. We derive and validate equations enabling a fast and robust evaluation of photon and electron fluxes produced by the neutrons in the bulk of materials. The two-step n-γ-e scattering creates a nonequilibrium dynamically fluctuating steady-state population of high-energy electrons, with the spectra of photon and electron energies extending well into the mega-electron-volt range. This stimulates vacancy diffusion through electron-triggered atomic recoils, primarily involving vacancy-impurity dissociation, even if thermal activation is ineffective. Tungsten converts the energy of fusion or fission neutrons into a flux of γ radiation at the conversion efficiency approaching 99%, with implications for structural materials, superconductors, and insulators, as well as phenomena like corrosion, and helium and hydrogen isotope retention.

cond-mat.mtrl-sci

Macroscopic elastic stress and strain produced by irradiation

Using the notion of eigenstrain produced by the defects formed in a material exposed to high energy neutron irradiation, we develop a method for computing macroscopic elastic stress and strain arising in components of a fusion power plant during operation. In a microstructurally isotropic material, the primary cause of macroscopic elastic stress and strain fields is the spatial variation of neutron exposure. We show that under traction-free boundary conditions, the volume-average elastic stress always vanishes, signifying the formation of a spatially heterogeneous stress state, combining compressive and tensile elastic deformations at different locations in the same component, and resulting solely from the spatial variation of radiation exposure. Several case studies pertinent to the design of a fusion power plant are analysed analytically and numerically, showing that a spatially varying distribution of defects produces significant elastic stresses in ion-irradiated thin films, pressurised cylindrical tubes and breeding blanket modules.

cond-mat.mtrl-sci

A novel in vitro device to deliver induced electromagnetic fields to cell and tissue cultures

We have developed a novel in vitro instrument that can deliver intermediate frequency (100 - 400 kHz), moderate intensity (up to and exceeding 6.5 V/cm pk-pk) electric fields (EFs) to cell and tissue cultures generated using induced electromagnetic fields (EMFs) in a solenoid coil. A major application of these EFs is as an emerging cancer treatment modality. In vitro studies by Novocure Ltd. reported that intermediate frequency (100 - 300 kHz), low amplitude (1 - 3 V/cm) EFs, which they called "Tumor Treating Fields" (TTFields), had an anti-mitotic effect on glioblastoma multiforme (GBM) cells. The effect was found to increase with increasing EF amplitude. Despite continued theoretical, preclinical, and clinical study, the mechanism of action remains incompletely understood. Previous in vitro studies of "TTFields" have used attached, capacitively coupled electrodes to deliver alternating EFs to cell and tissue cultures. This contacting delivery method suffers from a poorly characterized EF profile and conductive heating that limits the duration and amplitude of the applied EFs. In contrast, our device delivers EFs with a well-characterized radial profile in a non-contacting manner, eliminating conductive heating and enabling thermally regulated EF delivery. To test and demonstrate our system, we generated continuous 200 kHz EMF with an EF amplitude profile spanning 0 - 6.5 V/cm pk-pk and applied them to human thyroid cell cultures for 72 hours. We observed moderate reduction in cell density (< 10%) at low EF amplitudes (< 4 V/cm) and a greater reduction in cell density of up to 25% at higher amplitudes (4 - 6.5 V/cm). Our device can be extended to other EF frequency and amplitude regimes. Future studies with this device should contribute to the ongoing debate about the efficacy and mechanism(s) of action of "TTFields" by better isolating the effects of EFs.

physics.bio-ph

Energy spectra of primary knock-on atoms under neutron irradiation

Materials subjected to neutron irradiation will suffer from a build-up of damage caused by the displacement cascades initiated by nuclear reactions. Previously, the main "measure" of this damage accumulation has been through the displacements per atom (dpa) index. There are known limitations associated with the dpa quantity and its domain of application and therefore this paper describes a more rigorous methodology to calculate the primary atomic recoil events (often called the primary knock-on atoms or PKAs) that lead to cascade damage events as a function of energy and recoiling species for any simulated or measured neutron irradiation scenario. Via examples of fusion relevant materials, it is shown that the PKA spectra can be complex, involving many different recoiling species, potentially differing in both proton and neutron number from the original target nuclei, including high energy recoils of light emitted particles such as alpha-particles and protons. The variations in PKA spectra as a function of time, neutron field, and material are explored. Example PKA spectra are applied to radiation damage quantification using the binary collision approximation and stochastic cluster dynamics, and the results from these different approaches are discussed and compared.

cond-mat.mtrl-sci

Optimising the neutron environment of Radiation Portal Monitors: a computational optimisation study

Efficient and reliable detection of radiological or nuclear threats is a crucial part of national and international efforts to prevent terrorist activities. Radiation Portal Monitors (RPMs), which are deployed worldwide, are intended to interdict smuggled fissile material by detecting emissions of neutrons and gamma rays. However, considering the range and variety of threat sources, vehicular and shielding scenarios, and that only a small signature is present, it is important that the design of the RPMs allows these signatures to be accurately differentiated from the environmental background. Using Monte-Carlo neutron-transport simulations of a model helium-3 detector system we have conducted a parameter study to identify the optimum combination of detector shielding and collimation that maximises the sensitivity of RPMs. These structures, which could be simply and cost-effectively added to existing RPMs, can improve the detector response by more than a factor of two relative to an unmodified, bare design. Furthermore, optimisation of the air gap surrounding the helium tubes also improves detector efficiency.

physics.ins-det

Degenerate transition pathways for screw dislocations: implications for migration

In body-centred-cubic (bcc) metals migrating 1/2<111> screw dislocations experience a periodic energy landscape with a triangular symmetry. Atomistic simulations, such as those performed using the nudged-elastic-band (NEB) method, generally predict a transition-pathway energy-barrier with a double-hump; contradicting Ab Initio findings. Examining the trajectories predicted by NEB for a particle in a Peierls energy landscape representative of that obtained for a screw dislocation, reveals an unphysical anomaly caused by the occurrence of monkey saddles in the landscape. The implications for motion of screws with and without stress are discussed.

cond-mat.mtrl-sci