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9 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbBr by Materials Project

RbBr is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Br1- atoms to form a mixture of edge and corner-sharing RbBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.51 Å. Br1- is bonded to six equivalent Rb1+ atoms to form a mixture of edge and corner-sharing BrRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBr by Materials Project

RbBr is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent Br1- atoms. All Rb–Br bond lengths are 3.64 Å. Br1- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Extreme ultraviolet quantum detection efficiency of rubidium bromide opaque photocathodes

Measurements are presented of the quantum detection efficiency (QDE) of three samples of RbBr photocathode layers over the 44-150-A wavelength range. The QDE of RbBr-coated microchannel plate (MCP) was measured using a back-to-back Z-stack MCP configuration in a detector with a wedge and strip position-sensitive anode, of the type described by Siegmund et al. (1984). To assess the stability of RbBr layer, the RbBr photocathode was exposed to air at about 30 percent humidity for 20 hr. It was found that the QDE values for the aged cathode were within the QDE measurement errors of the original values. A simple QDE model was developed, and it was found that its predictions are in accord with the QDE measurements.

Siegmund, Oswald H. W.↗
DOE OSTI2023

Direct Experimental Observations of Ion Distributions during Overcharging at the Muscovite–Water Interface by Adsorption of Rb + and Halides (Cl – , Br – , I – ) at High Salinity

Classical electric double layer (EDL) models have been widely used to describe ion distributions at charged solid-water interfaces in dilute electrolytes. However, the chemistry of EDLs remains poorly constrained at high ionic strength where ion-ion correlations control non-classical behavior such as overcharging, i. e., the accumulation of counter-ions in amounts exceeding the substrate's surface charge. Here, we provide direct experimental observations of correlated cation and anion distributions adsorbed at the muscovite (001)-aqueous electrolyte interface as a function of dissolved RbBr concentration ([RbBr]=0.01–5.8 M) using resonant anomalous X-ray reflectivity. Our results show alternating cation-anion layers in the EDL when [RbBr]≳100 mM, whose spatial extension (i. e., ~20 Å from the surface) far exceeds the dimension of the classical Stern layer. Comparison to RbCl and RbI electrolytes indicates that these behaviors are sensitive to the choice of co-ion. This new in-depth molecular-scale understanding of the EDL structure during transition from classical to non-classical regimes supports the development of realistic EDL models for technologies operating at high salinity such as water purification applications or modern electrochemical storage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on RbBr3 by Materials Project

RbBr(Br)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Br sheets oriented in the (0, 0, 1) direction and two RbBr sheets oriented in the (0, 0, 1) direction. In each Br sheet, Br is bonded in a distorted square co-planar geometry to four equivalent Br atoms. All Br–Br bond lengths are 3.17 Å. In each RbBr sheet, Rb is bonded in a square co-planar geometry to four equivalent Br atoms. All Rb–Br bond lengths are 3.17 Å. Br is bonded in a square co-planar geometry to four equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A series of Rb 4 Ln 2 (P 2 S 6 )(PS 4 ) 2 (Ln = La, Ce, Pr, Nd, Sm, Gd) rare earth thiophosphates with two distinct thiophosphate units [P V S 4 ] 3- and [P IV 2 S 6 ] 4-

A series of rubidium rare earth thiophosphates with the formula Rb 4 Ln 2 (P 2 S 6 )(PS 4 ) 2 (Ln = La, Ce, Pr, Nd, Sm, and Gd) were synthesized using the high temperature molten flux crystal growth method utilizing a RbBr flux. Single crystals of all title compounds, as well as phase pure powders of the La-, Ce-, and Sm-containing compositions, were obtained. Single crystals of the title compounds were characterized by single crystal and powder X-ray diffraction for structure and phase identification. Rb 4 Ln 2 (P 2 S 6 )(PS 4 ) 2 crystallizes in the monoclinic crystal system adopting the P2 1 /n space group for the large rare earths (Ln = La, Ce, Pr) and the C2/c space group for the smaller rare earths (Ln = Nd, Sm, Gd). This Rb 4 Ln 2 (P 2 S 6 )(PS 4 ) 2 series is a rare example of thiophosphates containing both tetrahedral [P V S 4 ] 3– and dimeric [P IV 2 S 6 ] 4– thiophosphate units that, in this structural family, link corrugated rare earth sulfide chains into sheets. Here, the band gaps of the materials were determined from UV–Vis data and the fluorescence spectrum of Rb 4 Ce 2 (P 2 S 6 )(PS 4 ) 2 was collected. Optical band gaps were estimated to be 2.9 and 2.4 for the Nd and Sm analogues, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Phonon Olympics: Phonon property and lattice thermal conductivity benchmarking from open-source packages

Three widely used open-source packages for determining phonon properties and lattice thermal conductivities (ALAMODE, phono3py, and ShengBTE) are benchmarked by teams of expert users and the package developers. The phonons for Ge, RbBr, monolayer MoSe 2 , and AlN are modeled at zero temperature, and they scatter through three-phonon and phonon-isotope processes, with thermal conductivities obtained from the linearized Peierls–Boltzmann transport equation with input from density functional theory calculations. Over a wide range of temperatures, the thermal conductivities calculated by the teams fall within at most ±15% of their mean values for each of the four materials. The phonon frequencies, obtained from the harmonic force constants, do not show large differences between the calculations, indicating that the modal heat capacities and group velocities are not responsible for the thermal conductivity variations. It is the lifetimes associated with three-phonon scattering, obtained from the cubic force constants, that drive the variations. The many decisions required to calculate the cubic force constants (e.g., supercell size, atomic displacement, neighbor cutoff, and application of symmetries) make identification of the precise origin of the thermal conductivity variations challenging. The calculated thermal conductivities do not generally show agreement with experimental measurements, which is attributed to the limitations of the density functional theory calculations. Guidance for the development of best practices is provided, which will help to standardize protocols needed for building thermal conductivity databases. The results provide a baseline for future benchmarking of other packages and more advanced calculations.

McGaughey, Alan J. H. [Carnegie Mellon Univ., Pitt↗
NASA NTRS1990

Photoelectron energy spectra of opaque photocathodes in the extreme and far ultraviolet

Measurements of the EUV quantum detection efficiency (QDE) of opaque RbBr, CsBr, and KBr photocathodes are described and investigations of their photoemission characteristics over the 44-1560 A wavelength range are reported. The results show that high QDEs can be obtained in the EUV. Narrow QDE peaks at soft X-ray wavelengths occur at slightly different wavelengths for each of the materials studied. The long-wavelength thresholds vary according to the material band gap. Data on the photoemission from the photocathode layer on the microchannel plate interchannel web area are used to determine the number and energy distribution of the emitted photoelelectrons as a function of wavelength.

Siegmund, Oswald H. W.↗