Elinvar effect in β−\beta-Ti simulated by on-the-fly trained moment tensor potential

A combination of quantum mechanics calculations with machine learning (ML) techniques can lead to a paradigm shift in our ability to predict materials properties from first principles. Here we show that on-the-fly training of an interatomic potential described through moment tensors provides the same accuracy as state-of-the-art {\it ab inito} molecular dynamics in predicting high-temperature elastic properties of materials with two orders of magnitude less computational effort. Using the technique, we investigate high-temperature bcc phase of titanium and predict very weak, Elinvar, temperature dependence of its elastic moduli, similar to the behavior of the so-called GUM Ti-based alloys [T. Sato {\ it et al.}, Science {\bf 300}, 464 (2003)]. Given the fact that GUM alloys have complex chemical compositions and operate at room temperature, Elinvar properties of elemental bcc-Ti observed in the wide temperature interval 1100--1700 K is unique.Comment: 15 pages, 4 figure

Experimental manifestations of the Nb^{4+}-O^{-} polaronic excitons in KTa_{0.988}Nb_{0.012}O_{3}

The formation of the photo-polaronic excitons in ABO_{3} perovskite type oxides has been detected experimentally by means of the photoinduced electron paramagnetic resonance studies of KTa_{0.998}Nb_{0.012}O_{3} crystals. The corresponding microwave X-band spectrum at T < 10 K consists of a narrow, nearly isotropic signal located at g ~ 2 and a strongly anisotropic component. The first signal, which has a rich structure due to hyperfine interactions with the lattice nuclei, is attributed to the single trapped charge carriers: the electrons and/or the holes. The anisotropic spectrum is caused by the axial centers oriented along the C_{4} pseudo-cubic principal crystalline axes. The spectrum angular dependence can be described well by an axial center with S = 1, g_{\parallel) = 0.82, g_{\perp} = 0.52 and D = 0.44 cm^{-1}. The anisotropic spectrum is attributed to the Nb^{4+}-O^{-} polaronic excitons. The temperature dependence of the anisotropic component is characterized by two activation energies: the internal dynamics activation E_{a1} = 3.7\pm0.5 meV, which makes the EPR spectrum unobservable above 10 K, and the destruction energy E_{a2} = 52\pm4 meV. By comparing the anisotropic photo-EPR spectrum and the photoinduced optical absorption temperature dependencies, we found that the Nb^{4+}-O^{-} polaronic excitons also manifested themselves via the ~0.7 eV wide absorption band arising under UV light excitation in the weakly concentrated KTaO_{3}:Nb crystals.Comment: PDF, 15 pages, 6 figures (submitted to Physical review B

Experimental manifestations of the Nb4+-O- polaronic excitons in KTa0.988Nb0.012O3

The formation of the photopolaronic excitons in ABO3 perovskite-type oxides has been detected experimentally by means of the photoinduced electron paramagnetic resonance (EPR) studies of KTa 0.988Nb0.012O3 crystals. The corresponding microwave x-band spectrum at T< 10 K consists of a narrow, nearly isotropic signal located at g ∼ 2 and a strongly anisotropic component. The first signal, which has a rich structure due to hyperfine interactions with the lattice nuclei, is attributed to the single trapped charge carriers: the electrons and/or the holes. The anisotropic spectrum is caused by the axial centers oriented along the C4 pseudocubic principal crystalline axes. The spectrum angular dependence can be described well by an axial center with S = 1, g = 0.82, g = 0.52, and D = 0.44 cm-1. The anisotropic spectrum is attributed to the Nb4+-O- polaronic excitons. The temperature dependence of the anisotropic component is characterized by two activation energies: the internal dynamics activation Ea1 = 3.7 ± 0.5 meV, which makes the EPR spectrum unobservable above 10K, and the destruction energy Ea2 = 52 ± 4 meV. By comparing the anisotropic photo-EPR spectrum and the photoinduced optical absorption temperature dependencies, we found that the Nb4+-O - polaronic excitons also manifested themselves via the wide absorption band at ∼0.7 eV arising under ultraviolet light excitation in the weakly concentrated KTaO3:Nb crystals. © 2011 American Physical Society

Transcriptome profiling helps to identify potential and true molecular switches of stealth to brute force behavior in Pectobacterium atrosepticum during systemic colonization of tobacco plants

© 2018, Koninklijke Nederlandse Planteziektenkundige Vereniging. In the present study, we have monitored the process of systemic plant colonization by the plant pathogenic bacterium Pectobacterium atrosepticum (Pba) using RNA-Seq analysis in order to compare bacterial traits under in planta and in vitro conditions and to reveal potential players that participate in switching from stealth to brute force strategy of the pathogen. Two stages of tobacco plant colonization have been assayed: i) the initial one associated with visually symptomless spread of bacteria throughout the host body via primary xylem vessels where bacterial emboli were formed (stealth strategy), and ii) the advanced stage coupled with an extensive colonization of core parenchyma and manifestation of soft rot symptoms (brute force strategy). Plant-inducible genes in Pba and potential players switching the pathogen’s behavior were revealed. Genes from the cfa locus responsible for the production of coronafacic acid displayed the strongest induction in the asymptomatic zone relative to the symptomatic one and were shown experimentally to act as the true strategy “switchers” of Pba behavior in planta. Surprisingly, cfa genes appeared to be unnecessary for establishment of the asymptomatic stage of plant colonization but were required for the transition to soft-rot-associated symptomatic stage coupled with over-induction of jasmonate-mediated pathway in the plant

Structural Insights into the Quinolone Resistance Mechanism of Mycobacterium tuberculosis DNA Gyrase

Mycobacterium tuberculosis DNA gyrase, an indispensable nanomachine involved in the regulation of DNA topology, is the only type II topoisomerase present in this organism and is hence the sole target for quinolone action, a crucial drug active against multidrug-resistant tuberculosis. To understand at an atomic level the quinolone resistance mechanism, which emerges in extensively drug resistant tuberculosis, we performed combined functional, biophysical and structural studies of the two individual domains constituting the catalytic DNA gyrase reaction core, namely the Toprim and the breakage-reunion domains. This allowed us to produce a model of the catalytic reaction core in complex with DNA and a quinolone molecule, identifying original mechanistic properties of quinolone binding and clarifying the relationships between amino acid mutations and resistance phenotype of M. tuberculosis DNA gyrase. These results are compatible with our previous studies on quinolone resistance. Interestingly, the structure of the entire breakage-reunion domain revealed a new interaction, in which the Quinolone-Binding Pocket (QBP) is blocked by the N-terminal helix of a symmetry-related molecule. This interaction provides useful starting points for designing peptide based inhibitors that target DNA gyrase to prevent its binding to DNA

Phosphine catalyzed addition of long-chain dialkyl phosphites to electron-deficient alkenes

© 2020 Taylor & Francis Group, LLC. Conjugate addition of the long chain dialkyl phosphites to electron-deficient alkenes under PBu3 catalysis afforded the corresponding phosphonates in good yields in a short reaction time. Long chain alkyl groups in the phosphites were well tolerated in this transformation. The products of this reaction are of particular interest as components of lubrication oil composition

Electrophysiological and genetic aspects of predisposition to development of paroximal av node reentry tachycardia. The role of connexin

In the last decade developing of human's molecular genetics has also touched genetic aspects of regulation and functioning of heart conducting system. The complex analysis of comparison of the genetic and clinical data shows the existence of a direct link between the genetic defect, features of a clinical picture and the forecast of disease. Fibers of connexin which are now examined as one of the key molecular substrate of intercellular pulse transmitters represent a particular interest in this area

Photo-EPR studies of KTN-1.2: Evidences of the Nb 4+-O - polaronic excitons

Strongly anisotropic photoinduced electron paramagnetic resonance spectrum was found in the KTa 1-xNb xO 3 crystals with x = 0.012 at T < 10 K, which is described well within the model of the center with S = 1, g ∥ = 0.82 ±0.04, g ⊥ = 0.52 ±0.04, and D = 0.44 ±0.03 cm -1. Analysis shows that this spectrum originates from the Nb 4+-O - polaronic exciton in the triplet state

Frontiers in atomistic simulations of high entropy alloys

The field of atomistic simulations of multicomponent materials and high entropy alloys is progressing rapidly, with challenging problems stimulating new creative solutions. In this Perspective, we present three topics that emerged very recently and that we anticipate will determine the future direction of research of high entropy alloys: the usage of machine-learning potentials for very accurate thermodynamics, the exploration of short-range order and its impact on macroscopic properties, and the more extensive exploitation of interstitial alloying and high entropy alloy surfaces for new technological applications. For each of these topics, we briefly summarize the key achievements, point out the aspects that still need to be addressed, and discuss possible future improvements and promising directions. © 2020 Author(s)

Experimental manifestations of the Nb4+-O- polaronic excitons in KTa0.988Nb0.012O3

The formation of the photopolaronic excitons in ABO3 perovskite-type oxides has been detected experimentally by means of the photoinduced electron paramagnetic resonance (EPR) studies of KTa 0.988Nb0.012O3 crystals. The corresponding microwave x-band spectrum at T< 10 K consists of a narrow, nearly isotropic signal located at g ∼ 2 and a strongly anisotropic component. The first signal, which has a rich structure due to hyperfine interactions with the lattice nuclei, is attributed to the single trapped charge carriers: the electrons and/or the holes. The anisotropic spectrum is caused by the axial centers oriented along the C4 pseudocubic principal crystalline axes. The spectrum angular dependence can be described well by an axial center with S = 1, g = 0.82, g = 0.52, and D = 0.44 cm-1. The anisotropic spectrum is attributed to the Nb4+-O- polaronic excitons. The temperature dependence of the anisotropic component is characterized by two activation energies: the internal dynamics activation Ea1 = 3.7 ± 0.5 meV, which makes the EPR spectrum unobservable above 10K, and the destruction energy Ea2 = 52 ± 4 meV. By comparing the anisotropic photo-EPR spectrum and the photoinduced optical absorption temperature dependencies, we found that the Nb4+-O - polaronic excitons also manifested themselves via the wide absorption band at ∼0.7 eV arising under ultraviolet light excitation in the weakly concentrated KTaO3:Nb crystals. © 2011 American Physical Society