Non-collinear magnetism is of high interest in the field of magnetoelectrics supplying a convenient mechanism to break inversion symmetry and thereby allowing for a spontaneous electrical polarization. Such "multiferroics of spin origin" are inherently suitable for electric field control of magnetism, offering a route toward low power ICT applications. This study presents element specific evidence for a non-collinear magnetic structure in the single crystal M-type hexaferrite based on vibrating sample magnetometry (VSM) and resonant soft X-ray diffraction (RSXD) measurements. Whilst the Co-Ti substitution is key to transforming the parent compound () from a uniaxial collinear magnet to one with conical order at room temperature, the magnetic moments on the ions, within the detection limit, do not contribute to the periodic non-collinear order, which is primarily driven by the Fe moments.

The interaction between conduction electrons and spin textures gives rise to remarkable phenomena associated with the Berry phase. The Berry phase acquired by conduction electrons acts as an emergent electromagnetic field, facilitating phenomena analogous to classical electromagnetism, such as the Lorentz force and electromagnetic induction. Magnetic skyrmions, spin vortices with non-trivial topology, serve as a key platform for such studies. For example, non-trivial transport responses are recognized as being induced by the emergent Lorentz force and the emergent electromagnetic induction. Despite remarkable progress in skyrmion physics, emergent reactance, in which the phase of an applied AC current is modified by emergent electromagnetism, has not been thoroughly investigated. Here, we report emergent reactance in the prototypical skyrmion-hosting material, MnSi. We observe longitudinal and Hall reactance signals as the skyrmion lattice undergoes creep motion, in which the skyrmions deform while moving. The Hall reactance is attributed to the emergent electric field associated with the inertial translational motion arising from the skyrmion effective mass. In contrast, the longitudinal reactance results from the emergent electric fields generated by the phason and spin-tilting modes excited by their deformation. Our findings shed light on the internal deformation degrees of freedom in skyrmions as a important factor for efficient generation of the emergent electric field.

Chemically complex materials (CCMs) exhibit extraordinary functional properties but pose significant challenges for atomistic modeling due to their vast configurational heterogeneity. We introduce Hop-Decorate (HopDec), a high-throughput, Python-based atomistic workflow that automates the generation of defect transport data in CCMs. HopDec integrates accelerated molecular dynamics with a novel redecoration algorithm to efficiently sample migration pathways across chemically diverse local environments. The method constructs a defect-state graph in which transitions are associated with distributions of kinetic and thermodynamic parameters, enabling direct input into kinetic Monte Carlo and other mesoscale models. We demonstrate HopDec's capabilities through applications to a Cu-Ni alloy and the spinel oxide (Fe,Ni)Cr2O4, revealing simple predictive relationships in the former and complex migration behaviors driven by cation disorder in the latter. These results highlight HopDec's ability to extract physically meaningful trends and support reduced-order or machine-learned models of defect kinetics, bridging atomic-scale simulations and mesoscale predictions in complex material systems.

The intertwined nature of magnetic and electric degrees of freedom in magnetoelectric (ME) materials is well described by ME-coupling theory. When an external electric field is applied to a ME material, the ME coupling induces unique and intriguing magnetic responses. Such responses underpin the utilisation of ME materials across diverse applications, ranging from electromagnetic sensing to low-energy digital memory technologies. Here, we use small angle neutron scattering and discover a novel magnetic response within an archetypal chiral ME material, Cu2OSeO3. We find that the propagation direction of an incommensurate magnetic spiral is deterministically actuated and deflected along controllable trajectories. Furthermore, we predict the emergence of distinct non-linear regimes of spiral-deflection behaviour with external electric and magnetic fields, unlocking innovative devices that leverage controlled and customisable variations in macroscopic polarisation and magnetisation.

The accumulation of gas atoms in tungsten is a topic of long-standing interest to the plasma-facing materials community due the metal's use as a divertor material in some tokamak fusion reactors. The nucleation and growth of He/H gas bubbles (along with their isotopes) can result from impinging fluxes of these gases which give rise to damage at the W divertor surface. The inclusion of He or H in W has been studied extensively by the community, finding that He bubbles modify the surface through periodic dislocation punching and bursting mechanisms while H bubbles impact the metal through plastic-strain induced material failure. However, the mechanisms which are present during the combined flux of both He and H is not well-studied atomistically. Motivated by this, an atomistic modeling study is conducted using molecular dynamics to assess the behavior of mixed concentration He:H bubbles in W. We find that the introduction of H into a growing He bubble results in a dramatic change in the nature and presence of dislocation loops which are typically generated via dislocation punching in over-pressurized He bubbles. Most notably, at high H concentrations, there is a switchover in energetic favorability from glissile 1/2<111> dislocations to sessile <100> dislocations. This thermodynamic crossover could imply a significant reduction in W surface morphology changes than with pure He bubbles and, additionally, we show this to have implications on the trapping of H in the bubbles and their associated dislocations.

All plasma facing surfaces in a fusion reactor, whether initially pure or an alloy, will rapidly evolve into a mixed material due to plasma-induced erosion, migration and redeposition. Beryllium (Be) erosion from the main chamber, and its transport and deposition on to a tungsten (W) divertor results in the growth of mixed Be-W layers, which can evolve to form beryllides. These Be-W mixed materials exhibit generally less desirable properties than pure tungsten or pure beryllium, such as lower melting points. In order to better understand the parameter space for growth of these alloys, this paper reviews the literature on Be-W mixed material formation experiments—in magnetically confined fusion reactors, in linear plasma test stands, and during thin-film deposition—and on computational modeling of Be-W interactions, as well as briefly assesses the Be-W growth kinetics. We conclude that the following kinetic steps drive the material mixing: adsorption of the implanted/deposited ion on the metal surface; diffusion of the implanted/deposited ion from surface into the bulk, which is accelerated by defects; and loss of deposited material through erosion. Adsorption dominates (or prevents) material mixing in thin-film deposition experiments, whereas diffusion drives material mixing in plasma exposures due to the energetic ion implantation.

Chiral magnets with Dzyaloshinskii-Moriya interactions feature a rich phase diagram with a variety of thermodynamical phases. These include helical and conical spin arrangements and topologically charged objects such as (anti)Skyrmions. Crucially, due to hysteresis effects, the thermodynamical phases can coexist at any given temperature and external magnetic field, typically leading to metastability of, e.g., the material's topological phase. In this paper, we use Monte Carlo simulations to study these effects. We compute the relative free energies of coexisting states, enabling us to determine the ground state at all values of the external parameters. We also introduce a method to estimate the activation energy, i.e., the height of the energy barrier that separates the topological phase from the ground state. This is one of the key ingredients for the determination of the Skyrmion lifetime, which is relevant for technological applications. Finally, we prescribe predicting the system's evolution through any path in the space of external parameters. This can serve as a guideline to prepare the magnetic material in any desired phase or even trigger a phase transition in an experimental setup.

The accurate computational treatment of polycrystalline materials requires the rigorous generation of grain boundary (GB) structures as many quantities of interest depend strongly on the specifics of the macroscopic and microscopic degrees of freedom (DoFs) used in their creation. In complex materials, containing multiple sublattices and where atomic composition can vary spatially through the system, we introduce a new microscopic DoF based on this compositional variation which we find governs observable properties. In spinel - a wide class of complex oxides where this compositional variation manifests as cation inversion - we exploit this DoF to generate and analyze low-energy microstates of two GBs with three spinel chemistries (FeCr2O4, NiCr2O4 and MgAl2O4). This treatment is found to allow for the co-redistribution of cations at the GBs which acts to modify the spatial charge distribution, defect segregation energy and defect transport through these regions. Additionally, we generate low-energy metastable microstates of the GB system with an induced cation disorder, simulating those which may develop as a result of damage events. These are then analyzed to discover their composition and defect transport properties which depend strongly on the amount of induced damage. We conclude that considering this new DoF is important in describing the properties of GBs in complex materials. A new microscopic degree of freedom describing chemical disorder at grain boundaries in compounds is proposed and analyzed in the context of three spinel chemistries.

Spintronic devices incorporating magnetic skyrmions have attracted significant interest recently. Such devices traditionally focus on controlling magnetic textures in 2D thin films. However, enhanced performance of spintronic properties through the exploitation of higher dimensionalities motivates the investigation of variable-thickness skyrmion devices. We report the demonstration of a skyrmion injection mechanism that utilizes charge currents to drive skyrmions across a thickness step and, consequently, a metastability barrier. Our measurements show that under certain temperature and field conditions skyrmions can be reversibly injected from a thin region of an FeGe lamella, where they exist as an equilibrium state, into a thicker region, where they can only persist as a metastable state. This injection is achieved with a current density of 3 × 108 A m-2, nearly 3 orders of magnitude lower than required to move magnetic domain walls. This highlights the possibility to use such an element as a skyrmion source/drain within future spintronic devices.

The growth of He bubbles and the resulting impact on the microstructural evolution of W are of paramount importance to the plasma-facing materials community due to the application of W in Tokamak fusion reactors. Using accelerated molecular dynamics (AMD) techniques, we outline the structural evolution of grain boundaries (GBs) caused by growing He bubbles. It is discovered that when an alternative, low energy, high density GB structure or phase is available, He bubbles can induce a progressive phase transformation of the GB to the higher density phase by the continual nucleation of W Frenkel pairs. We find that the resulting W self-interstitials migrate to sites at the GB which are structurally related to the higher density phase, leading to the transformation. We discuss the implications of this progressive microstructural evolution on the growing He bubble and consider in general how He bubbles will impact the structural evolution of an arbitrary W GB. These findings of GB phase transformation are predicted to impact other damage events in W such as recrystallization, GB migration and defect segregation which must take these findings into account in order to accurately simulate a realistic W microstructure and hence extract experimentally meaningful data.

Mismatched complex oxide thin films and heterostructures have gained significant traction for use as electrolytes in intermediate temperature solid oxide fuel cells, wherein interfaces exhibit variation in ionic conductivity as compared to the bulk.

Magnetic chiral soliton lattices (CSLs) emerge from the helical phase in chiral magnets when magnetic fields are applied perpendicular to the helical propagation vector, and they show great promise for next‐generation magnetic memory applications. These one‐dimensional structures are previously observed at low temperatures in samples with uniaxial symmetry. Here, it is found that in‐plane fields are the key to stabilizing the CSL in cubic Co8Zn10Mn2 over the entire temperature range from 15 K to below the Curie temperature (365 K). Using small‐angle resonant elastic X‐ray scattering, it is observed that the CSL is stabilized with an arbitrary in‐plane propagation vector, while its thin plate geometry plays a deciding role in the soliton wavelength as a function of applied field. This work paves the way for high temperature, real world applications of soliton physics in future magnetic memory devices.

Spinels can exhibit high levels of cation disorder under irradiation. We show that short range order in spinels manifests as chains of nearest neighbor coordinated antisites, which modifies defect transport depending on the spinel chemistry and degree of disorder.

Chiral magnets feature a rich phase diagram with a variety of thermodynamical phases. These include helical and conical spin arrangements and topologically charged objects such as (anti)skyrmions. Crucially, due to hysteresis effects, the thermodynamical phases can co-exist at any given temperature and external magnetic field, typically leading to metastability of, e.g., the material's topological phase. In this work, we use Monte Carlo simulations to study these effects. We compute the relative free energies of co-existing states, enabling us to determine the ground state at all values of the external parameters. We also introduce a method to estimate the activation energy, i.e. the height of the energy barrier that separates the topological phase from the ground state. This allows us to address the skyrmion lifetime, which is relevant for technological applications. Finally, we prescribe predicting the system's evolution through any path in the space of external parameters. This can serve as a guideline to prepare the magnetic material in any desired phase or even trigger a phase transition in an experimental setup.

The doping of CdTe with As is a method which is thought to increase cell efficiency by increasing electron hole concentrations. This doping relies on the diffusion of As through CdTe resulting in AsTesubstitution. The potential effectiveness of this is considered through kinetic and electronic properties calculations in both bulk and Σ3 and Σ9 grain boundaries using Density Functional Theory. In bulk zinc-blende CdTe, isolated As diffuses with barriers <0.5 eV and with similar barriers through wurtzite structured CdTe, generated by stacking faults, suggesting that As will not be trapped at the stacking faults and hence the transport of isolated As will be unhindered in bulk CdTe. Substitutional arsenic in bulk CdTe has little effect on the band gap except when it is positively charged in the AX-centre position or occurring as a di-interstitial. However in contrast to the case of chlorine, arsenic present in the grain boundaries introduces defect states into the band gap. This suggests that a doping strategy whereby the grain boundaries are first saturated with chlorine, before single arsenic atoms are introduced, might be more beneficial.

Cation diffusion in fluorite‐structured CeO2, though far slower than anion diffusion, is an important, high‐temperature process because it governs diverse fabrication and degradation phenomena. Herein, cation diffusion is studied by means of classical molecular dynamics and metadynamics simulations. Three different mechanisms are examined: migration involving an isolated cerium vacancy, migration involving a cerium vacancy in a defect associate with an oxygen vacancy, and migration involving a cation divacancy. For each mechanism, defect diffusion coefficients are calculated as a function of temperature, from which the respective activation enthalpy of defect migration is obtained. Through comparisons with experimental cation diffusion data (specifically, of the absolute magnitude of the cation diffusivity as well as its activation enthalpy), it is concluded that cation diffusion takes place predominantly neither by isolated vacancies nor by cation vacancy–oxygen vacancy associates but by cation divacancies.

Magnetic skyrmions are meta-stable spin structures that naturally emerge in magnetic materials. While a vast amount of effort has gone into the study of their properties, their counterpart of opposite topological charge, the anti-skyrmion, has not received as much attention. We aim to close this gap by deploying Monte Carlo simulations of spin-lattice systems in order to investigate which interactions support anti-skyrmions, as well as skyrmions of Bloch and Néel type. We find that the combination of ferromagnetic exchange and Dzyaloshinskii–Moriya (DM) interactions is able to stabilize each of the three types, depending on the specific structure of the DM interactions. Considering a three-dimensional spin lattice model, we provide a finite-temperature phase diagram featuring a stable anti-skyrmion lattice phase for a large range of temperatures. In addition, we also shed light on the creation and annihilation processes of these anti-skyrmion tubes and study the effects of the DM interaction strength on their typical size.

Beryllium and Tungsten are promising candidates for use as plasma facing materials (PFMs) in upcoming fusion reactors. Many complex and competing phenomena however complicate the understanding and development of materials that operate in the harsh conditions of the reactor. In particular, redeposition of Be onto the W divertor must be considered due to the expected erosion of the Be first wall under exposure to the plasma. It is known that a build up of Be on W allows for the formation of BeW alloys which can harm the longevity and performance of the fusion divertor. In an effort to understand the interaction of Be with W surfaces, a study of Be structures on W(110) and W(211) as a function of Be coverage has been carried out using Density Functional Theory. We have found that both W surfaces develop monolayers of Be characterized by a densely packed hexagonal structure. Below this monolayer coverage, Be structures are found to have two motifs of coverage, a densely packed hexagonal pattern punctuated by areas of low-density coverage. The structures found here produce work function values and trends in good agreement with experimental measurements.

Research into practical applications of magnetic skyrmions, nanoscale solitons with interesting topological and transport properties, has traditionally focused on two dimensional (2D) thin-film systems. However, the recent observation of novel three dimensional (3D) skyrmion-like structures, such as hopfions, skyrmion strings (SkS), skyrmion bundles, and skyrmion braids, motivates the investigation of new designs, aiming to exploit the third spatial dimension for more compact and higher performance spintronic devices in 3D or curvilinear geometries. A crucial requirement of such device schemes is the control of the 3D magnetic structures via charge or spin currents, which has yet to be experimentally observed. In this work, we utilise real-space imaging to investigate the dynamics of a 3D SkS within a nanowire of Co8Zn9Mn3 at room temperature. Utilising single current pulses, we demonstrate current-induced nucleation of a single SkS, and a toggle-like positional switching of an individual Bloch point at the end of a SkS. The observations highlight the possibility to locally manipulate 3D topological spin textures, opening up a range of design concepts for future 3D spintronic devices.