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Magnetic interactions and spin dynamics in the bond-disordered pyrochlore fluoride NaCaCo 2 F 7
We report high-frequency/high-field electron spin resonance (ESR) and high-field magnetization studies on single crystals of the bond-disordered pyrochlore NaCaCo 2 F 7 . Frequency- and temperature-dependent ESR investigations above the freezing temperature T f ~ 2.4 K reveal the coexistence of two distinct magnetic phases. Here, a cooperative paramagnetic phase, evidenced by a gapless excitation mode, is found along with a spin-glass phase developing below 20 K which is associated with a gapped low-energy excitation. Effective g factors close to 2 are obtained for both modes, in line with pulsed high-field magnetization measurements which show an unsaturated isotropic behavior up to 58 T at 2 K. In order to describe the field-dependent magnetization in high magnetic fields, we propose an empirical model accounting for highly anisotropic ionic g tensors expected for this material and taking into account the strongly competing interactions between the spins which lead to a frustrated ground state. As a detailed quantitative relation between effective g factors as determined from ESR and the local g tensors obtained by neutron scattering is still sought after, our work motivates further theoretical investigations of the low-energy excitations in bond-disordered pyrochlores.
First-principles simulations of warm dense lithium fluoride
Here we perform first-principles path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of LiF. Our simulations cover a wide density-temperature range of 2.08–15.70g cm -3 and 10 4 –10 9 K. Since PIMC and DFT-MD accurately treat effects of atomic shell structure, we find a pronounced compression maximum and a shoulder on the principal Hugoniot curve attributed to K-shell and L-shell ionization. The results provide a benchmark for widely used EOS tables, such as SESAME, LEOS, and models. In addition, we compute pair-correlation functions that reveal an evolving plasma structure and ionization process that is driven by thermal and pressure ionization. Finally, we compute electronic density of states of liquid LiF from DFT-MD simulations and find that the electronic gap can remain open with increasing density and temperature to at least 15.7 g cm -3 .
Comment on “Colossal Pressure-Induced Softening in Scandium Fluoride”
Not Available
Real-space investigation of short-range magnetic correlations in fluoride pyrochlores NaCaCo 2 F 7 and NaSrCo 2 F 7 with magnetic pair distribution function analysis
Here, we present time-of-flight neutron total scattering and polarized neutron scattering measurements of the magnetically frustrated compounds NaCaCo 2 F 7 and NaSrCo 2 F 7 , which belong to a class of recently discovered pyrochlore compounds based on transition metals and fluorine. The magnetic pair distribution function (mPDF) technique is used to analyze and model the total scattering data in real space. We find that a previously-proposed model of short-range XY-like correlations with a length scale of 10-15 Å, combined with nearest-neighbor collinear antiferromagnetic correlations, accurately describes the mPDF data at low temperature, confirming the magnetic ground state in these materials. This model is further verified by the polarized neutron scattering data. From an analysis of the temperature dependence of the mPDF and polarized neutron scattering data, we find that short-range correlations persist on the nearest-neighbor length scale up to 200 K, approximately two orders of magnitude higher than the spin freezing temperatures of these compounds. These results highlight the opportunity presented by these new pyrochlore compounds to study the effects of geometric frustration at relatively high temperatures, while also advancing the mPDF technique and providing a novel opportunity to investigate a genuinely short-range-ordered magnetic ground state directly in real space.
High-Throughput Computation of Thermal Conductivity of High-Temperature Solid Phases: The Case of Oxide and Fluoride Perovskites
Not Available
The Impact of Deposition Temperature on Sodium Fluoride Recrystallization in Cu(In,Ga)Se 2 Solar Cells
Deposited CIGS layers typically undergo a NaF post deposition treatment (PDT) to improve the electrical properties of the deposited films. Here, these NaF annealing processes can also be used to recrystallize CIGS films. To determine the effect of NaF as a fluxing agent, CIGS was deposited at varying substrate temperatures. In-situ annealing with NaF was then done to determine how the initial grain structure energy impacts recrystallization. Gallium appears to be a significant deterrent to recrystallization; the most crystallized film experienced a phase segregation between CIS and gallium containing compounds. By investigating these phase separations more, it might be feasible that a process of rapidly depositing CIGS at extremely low temperatures could create films of sufficient quality to be economically viable.
Impact of corrosion test container material in molten fluorides
The effects of crucible material choice on alloy corrosion rates in immersion tests in molten LiF–NaF–KF (46.5–11.5-42 mol. %) salt held at 850 °C for 500 hrs are described. Four crucible materials were studied. Molten salt exposures of Incoloy-800H in graphite, Ni, Incoloy-800H, and pyrolytic boron nitride (PyBN) crucibles all led to weight-loss in the Incoloy-800H coupons. Alloy weight loss was ~30 times higher in the graphite and Ni crucibles in comparison to the Incoloy-800H and PyBN crucibles. It is hypothesized galvanic coupling between the alloy coupons and crucible materials contributed to the higher corrosion rates. Alloy salt immersion in graphite and Ni crucibles had similar weight-loss hypothesized to occur due to the rate limiting out diffusion of Cr in the alloys to the surface where it reacts with and dissolves into the molten salt, followed by the reduction of Cr from solution at the molten salt and graphite/Ni interfaces. As a result, both the graphite and the Ni crucibles provided sinks for the Cr, in the formation of a Ni–Cr alloy in the case of the Ni crucible, and Cr carbide in the case of the graphite crucible.
Low-temperature etching of silicon oxide and silicon nitride with hydrogen fluoride
Etching of high aspect ratio features into alternating SiO 2 and SiN layers is an enabling technology for the manufacturing of 3D NAND flash memories. In this paper, we study a low-temperature or cryo plasma etch process, which utilizes HF gas together with other gas additives. Compared with a low-temperature process that uses separate fluorine and hydrogen gases, the etching rate of the SiO 2 /SiN stack doubles. Both materials etch faster with this so-called second generation cryo etch process. Pure HF plasma enhances the SiN etching rate, while SiO 2 requires an additional fluorine source such as PF 3 to etch meaningfully. Further, the insertion of H 2 O plasma steps into the second generation cryo etch process boosts the SiN etching rate by a factor of 2.4, while SiO 2 etches only 1.3 times faster. We observe a rate enhancing effect of H 2 O coadsorption in thermal etching experiments of SiN with HF. Ammonium fluorosilicate (AFS) plays a salient role in etching of SiN with HF with and without plasma. AFS appears weakened in the presence of H 2 O. Density functional theory calculations confirm the reduction of the bonding energy when NH 4 F in AFS is replaced by H 2 O.
Chloride and Fluoride Analysis Methods in Support of the Americium Recovery Program
ide determinations in AmO2. A relevant reference document is ASTM C698-10 Standard Test Methods for Chemical, Mass Spectrometric, and Spectrochemical Analysis of Nuclear-Grade Mixed Oxides ((U, Pu)O2). The main AmO2 analysis goals would be to meet the customers’ specifications with the minimum radiation dose to the analyst. Specifications any more stringent than the MOX program (Cl, F Sum ≤ 500 ppm (No one > 300 ppm)) will limit the methods under consideration. Presented here are the current analysis method along with a specific procedure modification for the analysis of Cl and F in support of the Americium Recovery Program.