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Artificial spin ices are arrays of coupled nanomagnets, which exhibit a variety of fascinating collective behaviour including emergent magnetic monopoles, charge screening, and novel phase transitions. However, they have mainly been confined to two dimensions due to the challenges inherent to their fabrication and characterisation in three dimensions. Exploiting the third dimension offers new degrees of freedom leading to, for example, topological effects that arise from the curvature. Here, using numerical simulations, we uncover the low-temperature magnetic behaviour of a finite three-dimensional spin lattice: the buckyball artificial spin ice, where the spins are located on the edges of a regular buckyball. This frustrated system has a non-trivial structural topology that results in a rich spectrum of thermal magnetic behaviour, beginning with a crossover from paramagnetism to a Spin-Ice sector followed by the formation of an imperfect charge crystal, before partial spin order is established in three separate steps. The final ground state configuration is described by a pair of robust topological magnetic defects that arise because of the finite curved nature of the spatial-spin interaction. Our work uncovers the intricate thermodynamics of the buckyball artificial spin ice. In doing so, we pave the way to designing unusual magnetic textures in other curved three-dimensional nanomagnetic systems by exploiting the interplay between structural topology and the dipolar interaction., Comment: 18 pages, 4 figures

Recent experimental investigations of individual magnetic nanoparticles reveal a diverse range of magnetic relaxation times which cannot be explained by considering their size, shape, and surface anisotropy, suggesting other factors associated with the internal microstructure of the particles are at play. In this letter, we apply Langer's theory of thermal activation to single magnetic domain fcc Co nanoparticles, whose experimental microstructures are characterized by planar defects, and derive an analytic expression for the relaxation time. The obtained Arrhenius exponential and its prefactor, which is often assumed to be a constant, are here found to both depend exponentially on system size and the number of defects. Together they provide a quantitative prediction of the experimental findings, and more generally highlight the importance of structural defects when considering magnetic stability., Comment: 8 pages, 5 figures

Magnetic systems can exhibit thermally activated transitions whose timescales are often described by an Arrhenius law. However, robust predictions of such timescales are only available for certain cases. Inspired by the harmonic theory of Langer, we derive a general activation rate for multi-dimensional spin systems. Assuming local thermal equilibrium in the initial minimum and deriving an expression for the flow of probability density along the real unstable dynamical mode at the saddle point, we obtain the expression for the activation rate that is a function of the Gilbert damping parameter, $\alpha$. We find that this expression remains valid for the physically relevant regime of $\alpha\ll1$. When the activation is characterized by a coherent reorientation of all spins, we gain insight into the prefactor of the Arrhenius law by writing it in terms of spin wave frequencies and, for the case of a finite antiferromagnetic spin chain, obtain an expression that depends exponentially on the square of the system size indicating a break-down of the Meyer-Neldel rule., Comment: 14 pages, 7 figures

In this combined experimental and simulation study, we utilize bond-order topology to quantitatively match particle volume fraction in mechanically uniformly compressed colloidal suspensions with temperature in atomistic simulations. The obtained mapping temperature is above the dynamical glass transition temperature, indicating that the colloidal systems examined are structurally most like simulated undercooled liquids. Furthermore, the structural mapping procedure offers a unifying framework for quantifying relaxation in arrested colloidal systems., Comment: Main: 6 pages, 3 figures. Supplementary Material: 10 pages, 14 figures

The microstructural evolution at and near pre-existing grain boundaries (GBs) and dislocations in materials under high radiation doses is still poorly understood. In this work, we use the creation relaxation algorithm (CRA) developed for atomistic modeling of high-dose irradiation in bulk materials to probe the athermal limit of saturation of GB and dislocation core regions under irradiation in FCC Ni. We find that, upon continuously subjecting a single dislocation or GB to Frenkel pair creation in the athermal limit, a local steady state disordered defect structure is reached with excess properties that fluctuate around constant values. Case studies are given for a straight screw dislocation which elongates into a helix under irradiation and several types of low and high angle GBs, which exhibit coupled responses such as absorption of extrinsic dislocations, roughening and migration. A positive correlation is found between initial GB energy and the local steady state GB energy under irradiation across a wide variety of GB types. Metastable GB structures with similar density in the defect core region but different initial configurations are found to converge to the same limiting structure under CRA. The mechanical responses of pristine and irradiated dislocations and GB structures are compared under an applied shear stress. Irradiated screw and edge dislocations are found to exhibit a hardening response, migrating at larger flow stresses than their pristine counterparts. Mobile GBs are found to exhibit softening or hardening responses depending on GB character. Although some GBs recover their initial pristine structures upon migration outside of the radiation zone, many GBs sustain different flow stresses corresponding to altered mobile core structures.

Van der Waals (vdW) magnets are an ideal platform for tailoring two-dimensional (2D) magnetism with immense potential for spintronics applications and are intensively investigated. However, little is known about the microscopic origin of magnetic order in these antiferromagnetic systems. We used X-ray photoemission electron microscopy to address the electronic and magnetic properties of the vdW antiferromagnet FePS3 down to the monolayer. Our experiments reveal a giant out-of-plane magnetic anisotropy of 22 meV per Fe ion, accompanied by unquenched magnetic orbital moments. Moreover, our calculations suggest that the Ising magnetism in FePS3 is a visible manifestation of spin-orbit entanglement of the Fe 3d electron system.

Combining spatially resolved X-ray Laue diffraction with atomic-scale simulations, we observe how ion-irradiated tungsten undergoes a series of non-linear structural transformations with increasing irradiation exposure. Nanoscale defect-induced deformations accumulating above 0.02 displacements per atom (dpa) lead to highly fluctuating strains at ~0.1 dpa, collapsing into a driven quasi-steady structural state above ~1 dpa. The driven asymptotic state is characterized by finely dispersed vacancy defects coexisting with an extended dislocation network, and exhibits positive volumetric swelling due to the creation of new crystallographic planes through self-interstitial coalescence, but negative lattice strain., Comment: 9 pages, 9 figures, in print with PRL

Laser-induced manipulation of magnetism at the nanoscale is a rapidly growing research topic with potential for applications in spintronics. In this work, we address the role of the scattering cross section, thermal effects, and laser fluence on the magnetic, structural, and chemical stability of individual magnetic nanoparticles excited by single femtosecond laser pulses. We find that the energy transfer from the fs laser pulse to the nanoparticles is limited by the Rayleigh scattering cross section, which in combination with the light absorption of the supporting substrate and protective layers determines the increase in the nanoparticle temperature. We investigate individual Co nanoparticles (8 to 20 nm in size) as a prototypical model system, using x-ray photoemission electron microscopy and scanning electron microscopy upon excitation with single femtosecond laser pulses of varying intensity and polarization. In agreement with calculations, we find no deterministic or stochastic reversal of the magnetization in the nanoparticles up to intensities where ultrafast demagnetization or all-optical switching is typically reported in thin films. Instead, at higher fluences, the laser pulse excitation leads to photo-chemical reactions of the nanoparticles with the protective layer, which results in an irreversible change in the magnetic properties. Based on our findings, we discuss the conditions required for achieving laser-induced switching in isolated nanomagnets., Comment: 36 pages, 7 figures

We argue that frequent sampling of the fraction of infected people (either by random testing or by analysis of sewage water), is central to managing the COVID-19 pandemic because it both measures in real time the key variable controlled by restrictive measures, and anticipates the load on the healthcare system due to progression of the disease. Knowledge of random testing outcomes will (i) significantly improve the predictability of the pandemic, (ii) allow informed and optimized decisions on how to modify restrictive measures, with much shorter delay times than the present ones, and (iii) enable the real-time assessment of the efficiency of new means to reduce transmission rates. Here we suggest, irrespective of the size of a suitably homogeneous population, a conservative estimate of 15000 for the number of randomly tested people per day which will suffice to obtain reliable data about the current fraction of infections and its evolution in time, thus enabling close to real-time assessment of the quantitative effect of restrictive measures. Still higher testing capacity permits detection of geographical differences in spreading rates. Furthermore and most importantly, with daily sampling in place, a reboot could be attempted while the fraction of infected people is still an order of magnitude higher than the level required for a relaxation of restrictions with testing focused on symptomatic individuals. This is demonstrated by considering a feedback and control model of mitigation where the feed-back is derived from noisy sampling data., Comment: 18 pages, 6 figures, 2 appendices. Phys. Biol. (2020)

It is now possible to routinely perform atomistic simulations at the microsecond timescale. In the present work, we exploit this for a model binary Lennard-Jones glass to study structural relaxation at a timescale spanning up to 80 microseconds. It is found that at these longer time-scales, significant mobility and relaxation occurs, demonstrating a reproducible relaxation trajectory towards a class of asymptotic structural states which are strongly heterogeneous. These structures are discussed both in terms of the ideal glass state and a production route towards novel amorphous crystalline nano-composite micro-structures with strong interface stability.

Dipolar interactions are crucial in the modeling of many complex magnetic systems, such as the pyrochlores and artificial spin systems. Remarkably, many classical dipolar coupled spin systems exhibit a continuous ground-state degeneracy, which is unexpected as the Hamiltonian does not possess a continuous symmetry. In this paper, we explain, how such a finite point-symmetry leads to a continuous ground-state degeneracy of specific classical dipolar-coupled systems. This work, therefore, provides new insight into the theory of classical dipolar-coupled spin-systems and opens the way to understand more complex dipolar coupled systems.

Amorphous solids, like metallic glasses, exhibit an excess of low frequency vibrational states reflecting the break-up of sound due to the strong structural disorder inherent to these materials. Referred to as the boson peak regime of frequencies, how the corresponding eigenmodes relate to the underlying atomic-scale disorder remains an active research topic. In this paper we investigate the use of a polynomial filtered eigensolver for the computation and study of low frequency eigenmodes of a Hessian matrix located in a specific interval close to the boson peak regime. A distributed-memory parallel implementation of a polynomial filtered eigensolver is presented. Our implementation, based on the Trilinos framework, is then applied to Hessian matrices of different atomistic bulk metallic glass structures derived from molecular dynamics simulations for the computation of eigenmodes close to the boson peak. In addition, we demonstrate the parallel scalability of our implementation on multicore nodes. Our resulting calculations successfully concur with previous atomistic results, and additionally demonstrate a broad cross-over of boson peak frequencies within which sound is seen to break-up., Comment: 20 pages

The effects of dilution disorder and random-displacement disorder are analyzed for dipolar-coupled magnetic moments confined in a plane, which were originally placed on the square lattice. In order to distinguish the different phases, new order parameters are derived and parallel tempering Monte Carlo simulations are performed for a truncated dipolar Hamiltonian to obtain the phase diagrams for both types of disorder. We find that both dilution disorder and random-displacement disorder give similar phase diagrams, namely disorder at small enough temperatures favors a so-called microvortex phase. This can be understood in terms of the flux closure present in dipolar-coupled systems., Comment: Version published in PRB

Magnetic nanoparticles are important building blocks for future technologies ranging from nano-medicine to spintronics. Many related applications require nanoparticles with tailored magnetic properties. However, despite significant efforts undertaken towards this goal, a broad and poorly-understood dispersion of magnetic properties is reported, even within mono-disperse samples of the canonical ferromagnetic 3d transition metals. We address this issue by investigating the magnetism of a large number of size- and shape-selected, individual nanoparticles of Fe, Co, and Ni using a unique set of complementary characterization techniques. At room temperature only superparamagnetic behavior is observed in our experiments for all Ni nanoparticles within the investigated sizes, which range from 8 to 20 nm. However, Fe and Co nanoparticles can exist in two distinct magnetic states at any size in this range: (i) a superparamagnetic state as expected from the bulk and surface anisotropies known for the respective materials and as observed for Ni; and (ii) a state with unexpected stable magnetization at room temperature. This striking state is assigned to significant modifications of the magnetic properties arising from metastable lattice defects in the core of the nanoparticles as concluded by calculations and atomic structural characterization. Also related with the structural defects, we find that the magnetic state of Fe and Co nanoparticles can be tuned by thermal treatment enabling one to tailor their magnetic properties for applications. This work demonstrates the importance of complementary single particle investigations for a better understanding of nanoparticle magnetism and for full exploration of their potential for applications., Comment: 38 pages, 6 figures, Supplementary Material

We perform density functional calculations to investigate the structure of the inter-metallic alloy FeRh under epitaxial strain. Bulk FeRh exhibits a metamagnetic transition from a low-temperature antiferromagnetic (AFM) phase to a ferromagnetic (FM) phase at 350K, and its strain dependence is of interest for tuning the transition temperature to the room-temperature operating conditions of typical memory devices. We find an unusually strong dependence of the structural energetics on the choice of exchange-correlation functional, with the usual local density approximation (LDA) yielding the wrong ground-state structure, and generalized gradient (GGA) extensions being in better agreement with the bulk experimental structure. Using the GGA we show the existence of a metastable face-centered-cubic (fcc)-like AFM structure that is reached from the ground state body-centered-cubic (bcc) AFM structure by following the epitaxial Bain path. We predict that this metastable fcc-like structure has a significantly higher conductivity than the bcc AFM phase. We show that the behavior is well described using non-linear elasticity theory, which captures the softening and eventual sign change of the orthorhombic shear modulus under compressive strain, consistent with this structural instability. Finally, we predict the existence of an additional unit-cell-doubling lattice instability, which should be observable at low temperature., Comment: 10 pages, 7 figures

Frustrated systems exhibit remarkable properties due to the high degeneracy of their ground states. Stabilised by competing interactions, a rich diversity of typically nanometre-sized phase structures appear in polymer and colloidal systems, while the surface of ice pre-melts due to geometrically frustrated interactions. Atomic spin systems where magnetic interactions are frustrated by lattice geometry provide a fruitful source of emergent phenomena, such as fractionalised excitations analogous to magnetic monopoles. The degeneracy inherent in frustrated systems may prevail all the way down to absolute zero temperature, or it may be lifted by small perturbations or entropic effects. In the geometrically frustrated Ising--like magnet Ca3Co2O6, we follow the temporal and spatial evolution of nanoscale magnetic fluctuations firmly embedded inside the spin--density--wave magnetic structure. These fluctuations are a signature of a competing ferrimagnetic phase with an incommensurability that is different from, but determined by the host. As the temperature is lowered, the fluctuations slow down into a super-paramagnetic regime of stable spatiotemporal nano-structures.

In this work, the well known power-law relation between strength and sample size, $d^{-n}$, is derived from the knowledge that a dislocation network exhibits scale-free behaviour and the extreme value statistical properties of an arbitrary distribution of critical stresses. This approach yields $n=(\tau+1)/(\alpha+1)$, where $\alpha$ reflects the leading order algebraic exponent of the low stress regime of the critical stress distribution and $\tau$ is the scaling exponent for intermittent plastic strain activity. This quite general derivation supports the experimental observation that the size effect paradigm is applicable to a wide range of materials, differing in crystal structure, internal microstructure and external sample geometry., Comment: 22 pages, 4 figures, to be published in Phil. Mag

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., Comment: 6 pages, 10 figures, 2011 first draft

We refit the NRL tight binding parameterization for Aluminium by Mehl \emph{et al} [Phys. Rev. B, 61, 4894 (2000)], to a database generated via full potential Linearized Augmented Plane Wave (LAPW) Density Functional Theory (DFT) calculations. This is performed using a global optimization algorithm paying particular attention to reproducing the correct order of the angular symmetries of the tight binding fcc and bcc bandstructure. The resulting parameterization is found to better predict the hcp phase and both the stable and unstable planar stacking fault defect energies., Comment: 4 pages, 3 figures, submitted to Phys. Rev. B