Thermodynamics of impurity-enhanced vacancy formation in metals

Hydrogen induced vacancy formation in metals and metal alloys has been of great interest during the past couple of decades. The main reason for this phenomenon, often referred to as the superabundant vacancy formation, is the lowering of vacancy formation energy due to the trapping of hydrogen. By means of thermodynamics, we study the equilibrium vacancy formation in fcc metals (Pd, Ni, Co, and Fe) in correlation with the H amounts. The results of this study are compared and found to be in good agreement with experiments. For the accurate description of the total energy of the metal-hydrogen system, we take into account the binding energies of each trapped impurity, the vibrational entropy of defects, and the thermodynamics of divacancy formation. We demonstrate the effect of vacancy formation energy, the hydrogen binding, and the divacancy binding energy on the total equilibrium vacancy concentration. We show that the divacancy fraction gives the major contribution to the total vacancy fraction at high H fractions and cannot be neglected when studying superabundant vacancies. Our results lead to a novel conclusion that at high hydrogen fractions, superabundant vacancy formation takes place regardless of the binding energy between vacancies and hydrogen. We also propose the reason of superabundant vacancy formation mainly in the fcc phase. The equations obtained within this work can be used for any metal-impurity system, if the impurity occupies an interstitial site in the lattice. Published by AIP Publishing.Peer reviewe

Antimicrobial‐Resistant Enterococcus spp. in Wild Avifauna from Central Italy

Bacteria of the genus Enterococcus are opportunistic pathogens, part of the normal intestinal microflora of animals, able to acquire and transfer antimicrobial resistance genes. The aim of this study was to evaluate the possible role of wild avifauna as a source of antimicrobial‐resistant enterococci. To assess this purpose, 103 Enterococcus spp. strains were isolated from the feces of wild birds of different species; they were tested for antimicrobial resistance against 21 molecules, vancomycin resistance, and high‐level aminoglycosides resistance (HLAR). Furthermore, genes responsible for vancomycin, tetracycline, and HLAR were searched. E. faecium was the most frequently detected species (60.20% of isolates), followed by E. faecalis (34.95% of isolates). Overall, 99.02% of the isolated enterococci were classified as multidrug‐resistant, with 19.41% extensively drug‐resistant, and 2.91% possible pan drug-resistant strains. Most of the isolates were susceptible to amoxicillin/clavulanic acid (77.67%) and ampicillin (75.73%), with only 5.83% of isolates showing an ampicillin MIC ≥ 64 mg/L. HLAR was detected in 35.92% of isolates, mainly associated with the genes ant(6)‐Ia and aac(6′)‐Ie‐aph(2′’)‐Ia. Few strains (4.85%) were resistant to vancomycin, and the genes vanA and vanB were not detected. A percentage of 54.37% of isolates showed resistance to tetracycline; tet(M) was the most frequently detected gene in these strains. Wild birds may contribute to the spreading of antimicrobial‐resistant enterococci, which can affect other animals and humans. Constant monitoring is essential to face up to the evolving antimicrobial resistance issue, and monitoring programs should include wild avifauna, to

Observation of a Spin-Peierls Transition in a Heisenberg Antiferromagnetic Linear-Chain System

Magnetic-susceptibility and EPR measurements are reported which provide the first unambiguous evidence for a spin-Peierls transition in a system of linear one-dimensional antiferromagnetic Heisenberg chains. The material studied is TTFCuS4C4(CF3)4 (TFF stands for tetrathiafulvalinium). At 12 K, the spin-lattice system undergoes a second-order phase transition to a singlet ground state

Spin-Peierls transitions in magnetic donor-acceptor compounds of tetrathiafulvalene (TTF) with bisdithiolene metal complexes

The spin-Peierls transition is considered as a progressive spin-lattice dimerization occurring below a transition temperature in a system of one-dimensional antiferromagnetic Heisenberg chains. In the simplest theories, the transition is second order and the ground state is a singlet with a magnetic gap. The historical origins and theoretical development of the concept are examined. Magnetic susceptibility and EPR measurements on the π-donor-acceptor compounds TTF·MS4C4(CF3)4 (M=Cu, Au; TTF is tetrathiafulvalene) are reported. These compounds exhibit clearly the characteristics of the spin-Peierls transition in reasonably good agreement with a mean-field theory. The susceptibility of each compound has a broad maximum near 50 K, while the transitions occur at 12 and 2.1 K for M=Cu and Au, respectively. EPR linewidth observations over a broad temperature range are examined. Areas for further experimental and theoretical work are indicated, and a critical comparison is made of related observations on other materials

Evaluation and compilation of DOE waste package test data: Biannual report, August 1987--January 1988

This report summarizes results of the National Bureau of Standards (NBS) evaluations on waste packages designed for containment of radioactive high-level nuclear waste (HLW). The waste package is a proposed engineered barrier that is part of a permanent repository for HLW. Metal alloys are the principal barriers within the engineered system. Since enactment of the Budget Reconciliation Act for Fiscal Year 1988, the Yucca Mountain, Nevada, site (in which tuff is the geologic medium) is the only site that will be characterized for use as high-level nuclear waste repository. During the reporting period of August 1987 to January 1988, five reviews were completed for tuff, and these were grouped into the categories: ferrous alloys, copper, groundwater chemistry, and glass. Two issues are identified for the Yucca Mountain site: the approach used to calculate corrosion rates for ferrous alloys, and crevice corrosion was observed in a copper-nickel alloy. Plutonium can form pseudo-colloids that may facilitate transport. NBS work related to the vitrification of HLW borosilicate glass at the West Valley Demonstration Project (WVDP) and the Defense Waste Processing Facility (DWPF) and activities of the DOE Materials Characterization Center (MCC) for the 6-month reporting period are also included. 27 refs., 3 figs

Thermal and magnetic study of exchange in the quasi-1-D molecular compound, TTF⋅PtS\u3csub\u3e4\u3c/sub\u3eC\u3csub\u3e4\u3c/sub\u3e(CF\u3csub\u3e3\u3c/sub\u3e)\u3csub\u3e4\u3c/sub\u3e

Single crystalmagnetic susceptibility results from 2.5 K to 270 K and specific heat results from 3 K to 16 K are reported for TTF⋅PtS4C4(CF3)4, (TTF=tetrathiafulvalene). The combined results are analyzed using a simple model which ignores differences between the two types of S=1/2 spin carriers and involves a system of ferromagnetic chains treated ’’exactly’’, with interchain antiferromagnetic interaction evaluated in a mean field approximation. Above an apparent ordering transition at 8 K, the susceptibility is well described by the model irrespective of whether the ferromagnetic exchange is Heisenberg, Ising or intermediate to these. The magnetic contribution to the specific heat is obtained using earlier results for the isostructural Au compound. Comparison with specific heat calculations for the Heisenberg, Ising and intermediate cases successfully narrows the ambiguity to an intermediate anisotropic exchange close to the Heisenberg limit

Practice Considerations for Adapting In-Person Groups to Telerehabilitation

The Coronavirus-2019 (COVID-19) pandemic has shifted research and healthcare system priorities, stimulating literature on implementation and evaluation of telerehabilitation for a variety of patient populations. While there is substantial literature on individual telerehabilitation, evidence about group telerehabilitation remains limited despite its increasing use by rehabilitation providers. Therefore, the purpose of this manuscript is to describe our expert team’s consensus on practice considerations for adapting in-person group rehabilitation to group telerehabilitation to provide rapid guidance during a pandemic and create a foundation for sustainability of group telerehabilitation beyond the pandemic’s end. &nbsp

Probing the structural and electronic response of Magnus green salt compounds [Pt(NH2R)4][PtCl4] (R = H, CH3) to pressure

Despite possessing the desirable crystal packing and short Pt⋯Pt stacking distances required for a large piezoresistive response, the conductivity-pressure response of the Magnus green salt [Pt(NH3)4][PtCl4] is extremely sluggish. Through a combination of high-pressure X-ray diffraction and hybrid-DFT solid state calculations this study demonstrates that the poor conductivity-pressure response is due to a low volumetric compression anisotropy, a relatively large ambient pressure band gap and a lack of dispersion in the conduction band. Ligand modification (from NH3 to NH2CH3) does not enhance the piezoresistive response, causing even lower anisotropy of the volumetric compression and an unexpected phase transition at above 2 GPa. This study demonstrates that consideration of frontier band dispersion is a key design criterion, alongside crystal packing and Pt⋯Pt stacking distances, for piezoresistive materials