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At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Electron Glass Phase with Resilient Zhang-Rice Singlets in LiCu 3 ⁢O 3

LiCu 3 ⁢O 3 is an antiferromagnetic mixed valence cuprate where trilayers of edge-sharing Cu(II)O (3⁢d 9 ) are sandwiched in between planes of Cu(I) (3⁢d 10 ) ions, with Li stochastically substituting Cu(II). Angle-resolved photoemission spectroscopy (ARPES) and density functional theory reveal two insulating electronic subsystems that are segregated in spite of sharing common oxygen atoms: a Cu d z 2 /O p z derived valence band (VB) dispersing on the Cu(I) plane, and a Cu 3⁢d x 2 -y 2 /O 2⁢p x,y derived Zhang-Rice singlet (ZRS) band dispersing on the Cu(II)O planes. First-principle analysis shows the Li substitution to stabilize the insulating ground state, but only if antiferromagnetic correlations are present. Li further induces substitutional disorder and a 2D electron glass behavior in charge transport, reflected in a large 530 meV Coulomb gap and a linear suppression of VB spectral weight at E F that is observed by ARPES. Surprisingly, the disorder leaves the Cu(II)-derived ZRS largely unaffected. Finally, this indicates a local segregation of Li and Cu atoms onto the two separate corner-sharing Cu⁡(II)⁢O 2 sub-lattices of the edge-sharing Cu(II)O planes, and highlights the ubiquitous resilience of the entangled two hole ZRS entity against impurity scattering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Electroanalytical Exploration of Li Loss at the Solid Electrolyte-Anode Interface in Anode-Free Batteries with Polymer Electrolytes

Li loss during cycling at the solid electrolyte|anode interface strongly determines the cycle life of anode-free solid-state batteries (SSBs). Here, this loss is probed electroanalytically for polymer electrolyte (PE)-based SSBs in anode-free coin cells with practical pressures. A wide range of parameters expected to impact the measured average coulombic efficiency (CE) were explored to estimate the expected range of performance. These factors include PE type, cycling profiles, current collector type, and the presence of a thin Li seed layer. Further, low CE values in the ~50%–85% range are observed for all electrolytes and test conditions. Other than the electrolyte type, a strong dependence of the CE on the electrochemical cycling profile and the type of metallic current collector is observed. Compared to the anode-free setup, the presence of a thin (5 μ m) Li seed layer did not improve the average CE for two out of three PEs, suggesting its presence to be a weak contributor in minimizing the Li loss. This work provides baseline data on the Li losses in low-pressure anode-free configuration cells with PEs.

25 ENERGY STORAGE↗
NASA NTRS1966

Electron-impact broadening of isolated ion lines.

Discrepancies in electron-impact broadening of isolated ion lines due to neglect of collision- induced transitions between upper and lower levels of line and Coulomb interactions with perturbed ions

COULOMB COLLISION↗
NASA NTRS1967

Physics

Singlet-D atomic oxygen reaction with alkanes, Coulomb integral of continuum functions, and rigid motions in conformal space-time

ALKANE↗
NASA NTRS1966

Approximation of molecular integrals.

Approximation method for molecular integrals that depends on replacement of two-center charge distributions by single-center distributions, giving results in terms of Coulomb type integrals

COULOMB POTENTIAL↗
NASA NTRS2003

Nonionizing energy loss (NIEL) for protons

The proton induced NIELs for representative spacecraft materials are presented for the energy range between the displacement thresholds of the material to 1000 MeV. All interaction mechanisms (Coulomb and nuclear elastic/inelastic) are fully accounted in the present NIEL calculations.

NIEL protons coulomb nuclear↗