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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Measurement of the $\textit{B}(\textit{E}2 ↑)$ strengths of 36 Ca and 38 Ca

In this work, the $B(E2, 0^+_1 → 2^+_1)$ strengths of 36 Ca and 38 Ca are measured to be 131(20) $e^2\text{fm}^4$ and 101(11) $e^2\text{fm}^4$, respectively. The $\textit{B}(\textit{E}2)$ value for 36 Ca required a measurement of the p/γ branching ratio because the 2 + state is proton unbound. This branching ratio is $B_p$=0.087(8). These $\textit{B}(\textit{E}2)$ and branching-ratio values can be reproduced in the shell-model with the ZMB2 interaction, an interaction that predicts the $\textit{Z} = 20 \textit{sd}$-shell closure is incomplete with large proton pf-shell occupancies in the ground state. These occupancies are at odds with other shell-model and energy-density-functional calculations of 36 Ca. New data are used to provide an update on constraints of the density dependence of the symmetry energy through mirror charge-radii differences as well as to help reduce uncertainties of the astrophysical important 35 K(p,γ) reaction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

40 Ca transverse response function from coupled-cluster theory

Here, we present calculations of the 40 Ca transverse response function obtained from coupled-cluster theory used in conjunction with the Lorentz integral transform method. We employ nuclear forces derived at next-to-next-to leading order in chiral effective field theory with and without Δ degrees of freedom. We first benchmark this approach on the 4 He nucleus and compare both the transverse sum rule and the response function to earlier calculations based on different methods. As expected from the power counting of the chiral expansion of electromagnetic currents and from previous studies, our results retaining only one-body term underestimate the experimental data for 4 He by about 20%. However, when the method is applied to 40 Ca at the same order of the expansion, response functions do not lack strength and agree well with the world electron scattering data. We discuss various sources of theoretical uncertainties and comment on the comparison of our results with the available experiments.

39 ≤ A ≤ 58↗
DOE OSTI2024

High-temperature Raman spectroscopy of K 2 Ca(CO 3 ) 2 bütschliite and Na 2 Ca 2 (CO 3 ) 3 shortite

Raman spectra of Na 2 Ca 2 (CO 3 ) 3 shortite and K 2 Ca(CO 3 ) 2 bütschliite were measured to 715°C and 740°C respectively, under vacuum. The vibrational spectra demonstrate that shortite converts to nyerereite (Na 2 Ca(CO 3 ) 2 ) and calcite at 535°C. This assemblage is stable to ~700°C, where nyerereite begins to decompose. Bütschliite converts to the isochemical phase fairchildite at 570°C, which is stable to 665°C, where it decomposes to an assemblage of K 2 CO 3 and CaO. The variation of anharmonicity between different vibrational modes of each of the low temperature phases is assessed, and these yield insights into inter-carbonate group couplings. In conclusion, both fairchildite and nyerereite exhibit spectral features consistent with extensive disordering.

58 GEOSCIENCES↗
DOE OSTI2023

Characterizing the Mechanisms of Ca and Mg Carbonate Ion-Pair Formation with Multi-Level Molecular Dynamics/Quantum Mechanics Simulations

The carbonate minerals of Ca and Mg are abundant throughout the lithosphere and have recently garnered significant research interest as possible long-term carbon sinks in the sequestration of atmospheric carbon dioxide. Nonetheless, an understanding of the atomic-level processes comprising their mineralization remains limited. Furthermore, we characterize and contrast the mechanisms of contact ion-pair formation in aqueous Ca and Mg carbonate systems, which represents the most fundamental step leading to the formation of their mineral solids. Utilizing multilevel embedded correlated wavefunction-based ab initio molecular dynamics/quantum mechanics simulations, we characterize not only the dynamics of these processes but also factors arising from the electronic structure of the involved species, revealing further details of the fundamentally different mechanisms for the interconversion between the contact ion-pairs and solvent-shared ion-pairs of Ca versus Mg carbonate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Investigation of Ca Insertion into α-MoO 3 Nanoparticles for High Capacity Ca-Ion Cathodes

Calcium-ion batteries (CIBs) are a promising alternative to lithium-ion batteries (LIBs) due to the low redox potential of calcium metal and high abundance of calcium compounds. Due to its layered structure, α-MoO 3 is regarded as a promising cathode host lattice. While studies have reported that α-MoO 3 can reversibly intercalate Ca ions, limited electrochemical activity has been noted, and its reaction mechanism remains unclear. Here, we re-examine Ca insertion into α-MoO 3 nanoparticles with a goal to improve reaction kinetics and clarify the storage mechanism. The α-MoO 3 electrodes demonstrated a specific capacity of 165 mA h g –1 centered near 2.7 V vs Ca 2+ /Ca, stable long-term cycling, and good rate performance at room temperature. Furthermore, this work demonstrates that, under the correct conditions, layered oxides can be a promising host material for CIBs and renews prospects for CIBs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Trapping Ca + inside a molecular cavity: computational study of the potential energy surfaces for Ca + -[ n ]cycloparaphenylene, n = 5–12

Ion trap quantum computing utilizes electronic states of atomic ions such as Ca + to encode information on to a qubit. To explore the fundamental properties of Ca + inside molecular cavities, we describe here a computational study of Ca + bound inside neutral [n]-cycloparaphenylenes (n = 5–12), often referred to as “nanohoops”. This ab initio study characterizes optimized structures, harmonic vibrational frequencies, potential energy surfaces, and ion molecular orbital distortion as functions of increasing nanohoop size. Here the results of this work provide a first step in guiding experimental studies of the spectroscopy of these ion-molecular cavity complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Texture and microstructure evolution in thermomechanically processed Mg-Ca and Mg-Zn-Ca alloys

Mg-Zn-Ca alloys have the potential for producing Mg alloy sheets with weaker basal textures and therefore improved formability. Thermomechanical processing (TMP) also plays a substantial role in determining the final sheet texture. The interplay of these variables, TMP and alloying, complicates comparisons of alloys across the literature. This work systematically explores the texture evolution and recrystallization behavior in Mg-Ca and Mg-Zn-Ca alloys during plane strain compression (PSC) using a Gleeble thermomechanical simulator. It is demonstrated that the basal texture intensity and texture characteristics change significantly during post-deformation annealing, particularly in the ternary alloys. It is also shown that careful selection of the TMP processing variables used during PSC is essential to producing weak textures. In particular, it is important to limit the recrystallization that occurs between compressive hits. This is achieved by adjusting solute content, strain rate, and the duration of the soak between passes.

36 MATERIALS SCIENCE↗
NASA NTRS1996

Correlation of the Lattice Distortion and Polaron Conduction with the Physical Properties of La (sub 0.7)Ca(sub 0.3)MnO(sub 3) and La(sub 0.5)Ca(sub 0.5)CoO(sub 3) Epitaxial Films

The effects of lattice distortion on the physical properties of La (sub 0.7)Ca(sub 0.3)MnO(sub 3) and La(sub 0.5)Ca(sub 0.5)CoO(sub 3) films are investigated. Our results suggest that larger substrate-induced lattice distortion gives rise to larger zero-field resistivity and larger negative magnetoresistance.

lattice distortion epitaxial films lattice polaron↗
DOE OSTI2021

The Zintl phases A In 2 As 2 (A = Ca, Sr, Ba): new topological insulators and thermoelectric material candidates

Recently, there has been a lot of interest in topological insulators (TIs), being electronic materials, which are insulating in their bulk but with the gapless exotic metallic state on their surface. The surface states observed in such materials behave as a perfect conductor thereby making them more suited for several cutting-edge technological applications such as spintronic devices. Here, we report the synthesis and structural characterization of the Zintl phases AIn 2 As 2 (A = Ca, Sr, Ba), which could become a new class of TIs. Crystal structure elucidation by single-crystal X-ray diffraction reveals that CaIn 2 As 2 and SrIn 2 As 2 are isostructural and crystallize in the EuIn 2 P 2 structure type (space group P6 3 /mmc, no. 194, Z = 2) with unit cell parameters a = 4.1482(6) Å, c = 17.726(4) Å; and a = 4.2222(6) Å, c = 18.110(3) Å, respectively. Their hexagonal structure is made up of alternating [In 2 As 2 ] 2– layers separated by slabs of A 2+ cations. BaIn 2 As 2 on the other hand crystallizes in the monoclinic EuGa 2 P 2 structure type (space group P2/m, no. 10, Z = 4) with unit cell parameters a = 10.2746(11) Å, b = 4.3005(5) Å, c = 13.3317(14) Å and β = 95.569(2)°. This structure is also layered, and it is made up of different type of polyanionic [In 2 As 2 ] 2– units and Ba 2+ cations. The valence electron count for all three compounds adheres to the Zintl-Klemm formalism, and all elements achieve closed-shell electronic configurations. Bulk electronic structure calculations indicate the opening of a bandgap E g ~ 0.03 eV (CaIn 2 As 2 and Sr 2 In 2 As 2 ), and E g ~0.21 eV (BaIn 2 As 2 ) in the absence of strain and spin–orbit coupling (SOC). Furthermore, these results argue in favor of the realization of a nontrivial topological insulator state under the influence of tensile strain and SOC. Preliminary transport properties on BaIn 2 As 2 are suggestive of a degenerate p-type semiconductor—a behavior which is sought after in thermoelectric (TE) materials. Since both TIs and excellent TE materials are known to favor the same material properties such as narrow bandgap, heavy elements, and strong SOC, these three Zintl phases are also projected as candidates TE materials.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Cr, Mn, and Ca distributions for olivine in angritic systems: Constraints on the origins of Cr-rich and Ca-poor core olivine in angrite LEW87051

Angrite meteorites are a type of basaltic achondrites that are noted for their very old cyrstallization ages (4.55 b.y.) and unusual chemical and mineralogical properties. In spite of great interest, only four angrites have been found. LEW87051 is the smallest one which weighs 0.6 g. It is a porphyritic rock with coarse subhedral to euhedral olivines set in a fine-grained groundmass which clearly represents a crystallized melt. The largest uncertainty about the petrogenesis of LEW87051 is the relationship between the large olivine crystals and the groundmass. Prinz et al. suggests that olivines are xenocrysts, while McKay et al. proposed a fractional cyrstallization model based on experimental studies. However, the crystals have Cr-rich and Ca-poor cores which do not match experimental olivines. Although Jurewicz and McKay tried to explaine the zoning of the rim by diffusion, some features are not explained. There also exists a definite composition boundary of Fe(2+) and MnO between the core and the rim. To clarify the origin of these olivines, we have performed experiments using LEW87051 analogs to measure the effects of oxygen fugacity on distribution coefficients of various elements in an angritic system.

Mikouchi, T.↗
NASA NTRS1996

Effects of Lattice Distortion and Jahn-Teller Coupling on the Magnetoresistance of La(sub 0.7)Ca(sub 0.3)MnO(sub 3) and La(sub 0.5)Ca(sub 0.5)CoO(sub 3) Epitaxial Films

Studies of La(sub 0.7)Ca(sub 0.3)MnO(sub 3) epitaxial films on substrates with a range of lattice constants reveal two dominant contributions to the occurence of colossal negative magnetoresistance (CMR) in these manganites:...We therefore suggest that lattice polaron conduction associated with Jahn-Teller coupling is essential for the occurence of CMR, and that lattice distortion further enhances the CMR effect in the manganites.

lattice distortion epitaxial films lattice polaron↗