Compositional optimization of hard-magnetic phases with machine-learning models

Machine Learning (ML) plays an increasingly important role in the discovery and design of new materials. In this paper, we demonstrate the potential of ML for materials research using hard-magnetic phases as an illustrative case. We build kernel-based ML models to predict optimal chemical compositions for new permanent magnets, which are key components in many green-energy technologies. The magnetic-property data used for training and testing the ML models are obtained from a combinatorial high-throughput screening based on density-functional theory calculations. Our straightforward choice of describing the different configurations enables the subsequent use of the ML models for compositional optimization and thereby the prediction of promising substitutes of state-of-the-art magnetic materials like Nd$_2$Fe$_{14}$B with similar intrinsic hard-magnetic properties but a lower amount of critical rare-earth elements.Comment: 12 pages, 6 figure

The prismatic Sigma 3 (10-10) twin bounday in alpha-Al2O3 investigated by density functional theory and transmission electron microscopy

The microscopic structure of a prismatic $\Sigma 3$ $(10\bar{1}0)$ twin boundary in \aal2o3 is characterized theoretically by ab-initio local-density-functional theory, and experimentally by spatial-resolution electron energy-loss spectroscopy in a scanning transmission electron microscope (STEM), measuring energy-loss near-edge structures (ELNES) of the oxygen $K$-ionization edge. Theoretically, two distinct microscopic variants for this twin interface with low interface energies are derived and analysed. Experimentally, it is demonstrated that the spatial and energetical resolutions of present high-performance STEM instruments are insufficient to discriminate the subtle differences of the two proposed interface variants. It is predicted that for the currently developed next generation of analytical electron microscopes the prismatic twin interface will provide a promising benchmark case to demonstrate the achievement of ELNES with spatial resolution of individual atom columns

The EVN view of the highly variable TeV active galaxy IC 310

Very-high-energy $\gamma$-ray observations of the active galaxy IC 310 with the MAGIC telescopes have revealed fast variability with doubling time scales of less than 4.8min. This implies that the emission region in IC 310 is smaller than 20% of the gravitational radius of the central supermassive black hole with a mass of $3\times 10^8 M_\odot$, which poses serious questions on the emission mechanism and classification of this enigmatic object. We report on the first quasi-simultaneous multi-frequency VLBI observations of IC 310 conducted with the EVN. We find a blazar-like one-sided core-jet structure on parsec scales, constraining the inclination angle to be less than $\sim 20^\circ$ but very small angles are excluded to limit the de-projected length of the large-scale radio jet.Comment: 4 pages, proceedings of the 12th European VLBI Network Symposium and Users Meeting - EVN 2014, 7-10 October 2014, Cagliari, Italy. Published online in PoS, ID.10

The Sigma 13 (10-14) twin in alpha-Al2O3: A model for a general grain boundary

The atomistic structure and energetics of the Sigma 13 (10-14)[1-210] symmetrical tilt grain boundary in alpha-Al2O3 are studied by first-principles calculations based on the local-density-functional theory with a mixed-basis pseudopotential method. Three configurations, stable with respect to intergranular cleavage, are identified: one Al-terminated glide-mirror twin boundary, and two O-terminated twin boundaries, with glide-mirror and two-fold screw-rotation symmetries, respectively. Their relative energetics as a function of axial grain separation are described, and the local electronic structure and bonding are analysed. The Al-terminated variant is predicted to be the most stable one, confirming previous empirical calculations, but in contrast with high-resolution transmission electron microscopy observations on high-purity diffusion-bonded bicrystals, which resulted in an O-terminated structure. An explanation of this discrepancy is proposed, based on the different relative energetics of the internal interfaces with respect to the free surfaces

First-principles study of spontaneous polarization in multiferroic BiFeO3_3

The ground-state structural and electronic properties of ferroelectric BiFeO$_3$ are calculated using density functional theory within the local spin-density approximation and the LSDA+U method. The crystal structure is computed to be rhombohedral with space group $R3c$, and the electronic structure is found to be insulating and antiferromagnetic, both in excellent agreement with available experiments. A large ferroelectric polarization of 90-100 $\mu$C/cm$^2$ is predicted, consistent with the large atomic displacements in the ferroelectric phase and with recent experimental reports, but differing by an order of magnitude from early experiments. One possible explanation is that the latter may have suffered from large leakage currents. However both past and contemporary measurements are shown to be consistent with the modern theory of polarization, suggesting that the range of reported polarizations may instead correspond to distinct switching paths in structural space. Modern measurements on well-characterized bulk samples are required to confirm this interpretation.Comment: (9 pages, 5 figures, 5 tables

Parametric excitation of plasma waves by gravitational radiation

We consider the parametric excitation of a Langmuir wave and an electromagnetic wave by gravitational radiation, in a thin plasma on a Minkowski background. We calculate the coupling coefficients starting from a kinetic description, and the growth rate of the instability is found. The Manley-Rowe relations are fulfilled only in the limit of a cold plasma. As a consequence, it is generally difficult to view the process quantum mechanically, i.e. as the decay of a graviton into a photon and a plasmon. Finally we discuss the relevance of our investigation to realistic physical situations.Comment: 5 pages, REVTe

A general lower bound for collaborative tree exploration

We consider collaborative graph exploration with a set of $k$ agents. All agents start at a common vertex of an initially unknown graph and need to collectively visit all other vertices. We assume agents are deterministic, vertices are distinguishable, moves are simultaneous, and we allow agents to communicate globally. For this setting, we give the first non-trivial lower bounds that bridge the gap between small ($k \leq \sqrt n$) and large ($k \geq n$) teams of agents. Remarkably, our bounds tightly connect to existing results in both domains. First, we significantly extend a lower bound of $\Omega(\log k / \log\log k)$ by Dynia et al. on the competitive ratio of a collaborative tree exploration strategy to the range $k \leq n \log^c n$ for any $c \in \mathbb{N}$. Second, we provide a tight lower bound on the number of agents needed for any competitive exploration algorithm. In particular, we show that any collaborative tree exploration algorithm with $k = Dn^{1+o(1)}$ agents has a competitive ratio of $\omega(1)$, while Dereniowski et al. gave an algorithm with $k = Dn^{1+\varepsilon}$ agents and competitive ratio $O(1)$, for any $\varepsilon > 0$ and with $D$ denoting the diameter of the graph. Lastly, we show that, for any exploration algorithm using $k = n$ agents, there exist trees of arbitrarily large height $D$ that require $\Omega(D^2)$ rounds, and we provide a simple algorithm that matches this bound for all trees

Cavity Assisted Nondestructive Laser Cooling of Atomic Qubits

We analyze two configurations for laser cooling of neutral atoms whose internal states store qubits. The atoms are trapped in an optical lattice which is placed inside a cavity. We show that the coupling of the atoms to the damped cavity mode can provide a mechanism which leads to cooling of the motion without destroying the quantum information.Comment: 12 page