A first-principles study of helium storage in oxides and at oxide--iron interfaces

Density-functional theory calculations based on conventional as well as hybrid exchange-correlation functionals have been carried out to study the properties of helium in various oxides (Al2O3, TiO2, Y2O3, YAP, YAG, YAM, MgO, CaO, BaO, SrO) as well as at oxide-iron interfaces. Helium interstitials in bulk oxides are shown to be energetically more favorable than substitutional helium, yet helium binds to existing vacancies. The solubility of He in oxides is systematically higher than in iron and scales with the free volume at the interstitial site nearly independently of the chemical composition of the oxide. In most oxides He migration is significantly slower and He--He binding is much weaker than in iron. To quantify the solubility of helium at oxide-iron interfaces two prototypical systems are considered (Fe|MgO, Fe|FeO|MgO). In both cases the He solubility is markedly enhanced in the interface compared to either of the bulk phases. The results of the calculations allow to construct a schematic energy landscape for He interstitials in iron. The implications of these results are discussed in the context of helium sequestration in oxide dispersion strengthened steels, including the effects of interfaces and lattice strain.Comment: 13 pages, 10 figures, 4 table

Effect of local chemistry and structure on thermal transport in doped GaAs

Using a first-principles approach, we analyze the impact of \textit{DX} centers formed by S, Se, and Te dopant atoms on the thermal conductivity of GaAs. Our results are in good agreement with experiments and unveil the physics behind the drastically different effect of each kind of defect. We establish a causal chain linking the electronic structure of the dopants to the thermal conductivity of the bulk solid, a macroscopic transport coefficient. Specifically, the presence of lone pairs leads to the formation of structurally asymmetric \textit{DX} centers that cause resonant scattering of incident phonons. The effect of such resonances is magnified when they affect the part of the spectrum most relevant for thermal transport. We show that these resonances are associated with localized vibrational modes in the perturbed phonon spectrum. Finally, we illustrate the connection between flat adjacent minima in the energy landscape and resonant phonon scattering through detailed analyses of the energy landscape of the defective structures.Comment: 7 pages, 7 figure

Short-range order and precipitation in Fe-rich Fe-Cr alloys: Atomistic off-lattice Monte Carlo simulations

Short-range order (SRO) in Fe-rich Fe-Cr alloys is investigated by means of atomistic off-lattice Monte Carlo simulations in the semi-grand canonical ensemble using classical interatomic potentials. The SRO parameter defined by Cowley [Phys. Rev. B 77, 669 (1950)] is used to quantify the degree of ordering. In agreement with experiments a strong ordering tendency in the Cr distribution at low Cr concentrations (~< 5%) is observed, as manifested in negative values of the SRO parameters. For intermediate Cr concentrations (5% ~< c_Cr ~< 15%) the SRO parameter for the alpha-phase goes through a minimum, but at the solubility limit the alpha-phase still displays a rather strong SRO. In thermodynamic equilibrium for concentrations within the two-phase region the SRO parameter measured over the entire sample therefore comprises the contributions from both the alpha and alpha-prime phases. If both of these contributions are taken into account, it is possible to quantitatively reproduce the experimental results and interpret their physical implications. It is thereby shown that the inversion of the SRO observed experimentally is due to the formation of stable (supercritical) alpha-prime precipitates. It is not related to the loss of SRO in the alpha-phase or to the presence of unstable (subcritical) Cr precipitates in the alpha-phase.Comment: 9 pages, 8 figure

Inhomogeneity of the intrinsic magnetic field in superconducting YBa2Cu3OX compounds as revealed by rare-earth EPR-probe

X-band electron paramagnetic resonance on doped Er3+ and Yb3+ ions in Y0.99(Yb,Er)0.01Ba2Cu3OX compounds with different oxygen contents in the wide temperature range (4-120)K have been made. In the superconducting species, the strong dependencies of the linewidth and resonance line position from the sweep direction of the applied magnetic field are revealed at the temperatures significantly below TC. The possible origins of the observed hysteresis are analyzed. Applicability of the presented EPR approach to extract information about the dynamics of the flux-line lattice and critical state parameters (critical current density, magnetic penetration depth, and characteristic spatial scale of the inhomogeneity) is discussedComment: 17 pages, 5 Figures. Renewed versio

Heterologous Gln/Asn-Rich Proteins Impede the Propagation of Yeast Prions by Altering Chaperone Availability

Prions are self-propagating conformations of proteins that can cause heritable phenotypic traits. Most yeast prions contain glutamine (Q)/asparagine (N)-rich domains that facilitate the accumulation of the protein into amyloid-like aggregates. Efficient transmission of these infectious aggregates to daughter cells requires that chaperones, including Hsp104 and Sis1, continually sever the aggregates into smaller “seeds.” We previously identified 11 proteins with Q/N-rich domains that, when overproduced, facilitate the de novo aggregation of the Sup35 protein into the [PSI +] prion state. Here, we show that overexpression of many of the same 11 Q/N-rich proteins can also destabilize pre-existing [PSI+] or [URE3] prions. We explore in detail the events leading to the loss (curing) of [PSI+] by the overexpression of one of these proteins, the Q/N-rich domain of Pin4, which causes Sup35 aggregates to increase in size and decrease in transmissibility to daughter cells. We show that the Pin4 Q/N-rich domain sequesters Hsp104 and Sis1 chaperones away from the diffuse cytoplasmic pool. Thus, a mechanism by which heterologous Q/N-rich proteins impair prion propagation appears to be the loss of cytoplasmic Hsp104 and Sis1 available to sever [PSI+]

Nationwide Investigation of the Pyrethroid Susceptibility of Mosquito Larvae Collected from Used Tires in Vietnam

Pyrethroid resistance is envisioned to be a major problem for the vector control program since, at present, there are no suitable chemical substitutes for pyrethroids. Cross-resistance to knockdown agents, which are mainly used in mosquito coils and related products as spatial repellents, is the most serious concern. Since cross-resistance is a global phenomenon, we have started to monitor the distribution of mosquito resistance to pyrethroids. The first pilot study was carried out in Vietnam. We periodically drove along the national road from the north end to the Mekong Delta in Vietnam and collected mosquito larvae from used tires. Simplified susceptibility tests were performed using the fourth instar larvae of Aedes aegypti, Aedes albopictus, and Culex quinquefasciatus. Compared with the other species, Ae. aegypti demonstrated the most prominent reduction in susceptibility. For Ae. aegypti, significant increases in the susceptibility indices with a decrease in the latitude of collection points were observed, indicating that the susceptibility of Ae. aegypti against d-allethrin was lower in the southern part, including mountainous areas, as compared to that in the northern part of Vietnam. There was a significant correlation between the susceptibility indices in Ae. aegypti and the sum of annual pyrethroid use for malaria control (1998–2002). This might explain that the use of pyrethroids as residual treatment inside houses and pyrethroid-impregnated bed nets for malaria control is attributable to low pyrethroid susceptibility in Ae. aegypti. Such insecticide treatment appeared to have been intensively administered in the interior and along the periphery of human habitation areas where, incidentally, the breeding and resting sites of Ae. aegypti are located. This might account for the strong selection pressure toward Ae. aegypti and not Ae. albopictus

Exploring CEvNS with NUCLEUS at the Chooz Nuclear Power Plant

Coherent elastic neutrino-nucleus scattering (CE$\nu$NS) offers a unique way to study neutrino properties and to search for new physics beyond the Standard Model. Nuclear reactors are promising sources to explore this process at low energies since they deliver large fluxes of (anti-)neutrinos with typical energies of a few MeV. In this paper, a new-generation experiment to study CE$\nu$NS is described. The NUCLEUS experiment will use cryogenic detectors which feature an unprecedentedly low energy threshold and a time response fast enough to be operated in above-ground conditions. Both sensitivity to low-energy nuclear recoils and a high event rate tolerance are stringent requirements to measure CE$\nu$NS of reactor antineutrinos. A new experimental site, denoted the Very-Near-Site (VNS) at the Chooz nuclear power plant in France is described. The VNS is located between the two 4.25 GW$_{\mathrm{th}}$ reactor cores and matches the requirements of NUCLEUS. First results of on-site measurements of neutron and muon backgrounds, the expected dominant background contributions, are given. In this paper a preliminary experimental setup with dedicated active and passive background reduction techniques is presented. Furthermore, the feasibility to operate the NUCLEUS detectors in coincidence with an active muon-veto at shallow overburden is studied. The paper concludes with a sensitivity study pointing out the promising physics potential of NUCLEUS at the Chooz nuclear power plant