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DOE OSTI2020

Materials Data on AlIO by Materials Project

AlOI crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one AlOI sheet oriented in the (0, 0, 1) direction. Al3+ is bonded to three equivalent O2- and one I1- atom to form distorted corner-sharing AlIO3 tetrahedra. There is one shorter (1.83 Å) and two longer (1.85 Å) Al–O bond length. The Al–I bond length is 2.48 Å. O2- is bonded in a trigonal planar geometry to three equivalent Al3+ atoms. I1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Modeling of the metal–insulator transition temperature in alio-valently doped VO 2 through symbolic regression

The correlated semiconductor vanadium dioxide (VO 2 ) exhibits an insulator–metal transition (IMT) near room temperature, which is of interest in various device applications. Precise IMT temperature control is crucial to determine the use cases across technologies such as thermochromic windows, actuators for robots or neuronal oscillators. Doping the cation or anion sites can modulate the IMT by several tens of degrees and control hysteresis. However, modeling the effects of control parameters (e.g., doping concentration, type of dopants) is challenging due to complex experimental procedures and limited data, hindering the use of traditional data-driven machine learning approaches. Symbolic regression (SR) can bridge this gap by identifying nonlinear expressions connecting key input parameters to target properties, even with small data sets. In this work, we develop SR models to capture the IMT trends in VO 2 influenced by different dopant parameters. Using experimental data from the literature, our study reveals a dual nature of the IMT temperature with varying tungsten (W) doping concentrations. The symbolic model captures data trends and accounts for experimental variability, providing a complementary approach to first-principles calculations. Our feature-driven analysis across a broader class of dopants informs selectivity and provides qualitative insights into tuning phase transition properties valuable for neuromorphic computing and thermochromic windows.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Erratum to: Search for single top-quark production via flavour-changing neutral currents at 8 TeV with the ATLAS detector

One correction is noted for the paper. The branching fraction ($\mathcal{B}$($W →{ℓv}$) = 0.3246 was not included in the conversion of the observed cross-section limit, σ x $\mathcal{B}$( $t →Wb$) x ($\mathcal{B}$($W →{ℓv}$) < 2.9to the coupling constants $κ_{ugt}$ and $κ_{cgt}$ and the branching fractions $\mathcal{B}$( $t →ug$) and $\mathcal{B}$( $t →cg$). The inclusion leads to weaker observed exclusion limits on the coupling constants divided by the scale of new physics of $k_{ugt}$/ Λ <10 x 10 -3 TeV -1 and $k_{cgt}$/Λ <23 x 10 -3 TeV -1 and on the branching fractions $\mathcal{B}$( $t →ug$) < 1.2 x10 -4 and $\mathcal{B}$( $t →cg$) < 6.4 x 10 -4 . The predicted exclusion limits on the coupling constants divided by the scale of new physics are $k_{ugt}$/ Λ < 9.5 x 10 -3 TeV -1 and $\mathcal{B}$( $t →cg$)/ Λ < 22 x 10 -3 TeV -1 and on the branching fractions $\mathcal{B}$( $t →ug$) < 1.1 x 10 -4 and $\mathcal{B}$( $t →cg$) < 5.7 x 10 -4 . Updated distributions of the observed upper limits on the coupling constants for combinations of cgt and ugt channels are shown in Figure 10a and on the branching fractions in Figure 10b.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1986

Predatory prokaryotes: predation and primary consumption evolved in bacteria

Two kinds of predatory bacteria have been observed and characterized by light and electron microscopy in samples from freshwater sulfurous lakes in northeastern Spain. The first bacterium, named Vampirococcus, is Gram-negative and ovoidal (0.6 micrometer wide). An anaerobic epibiont, it adheres to the surface of phototrophic bacteria (Chromatium spp.) by specific attachment structures and, as it grows and divides by fission, destroys its prey. An important in situ predatory role can be inferred for Vampirococcus from direct counts in natural samples. The second bacterium, named Daptobacter, is a Gram-negative, facultatively anaerobic straight rod (0.5 x 1.5 micrometers) with a single polar flagellum, which collides, penetrates, and grows inside the cytoplasm of its prey (several genera of Chromatiaceae). Considering also the well-known case of Bdellovibrio, a Gram-negative, aerobic curved rod that penetrates and divides in the periplasmic space of many chemotrophic Gram-negative bacteria, there are three types of predatory prokaryotes presently known (epibiotic, cytoplasmic, and periplasmic). Thus, we conclude that antagonistic relationships such as primary consumption, predation, and scavenging had already evolved in microbial ecosystems prior to the appearance of eukaryotes. Furthermore, because they represent methods by which prokaryotes can penetrate other prokaryotes in the absence of phagocytosis, these associations can be considered preadaptation for the origin of intracellular organelles.

Non-NASA Center↗