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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Understanding ion-selective Li/Na metal plating behavior in hybrid Li-Na battery

This study investigates ion-selective Li/Na metal plating behavior in hybrid Li-Na battery systems, revealing the critical role of electrolyte solvents in these processes. Using a hybrid battery design with a LiFePO 4 cathode, Na metal anode, and NaPF 6 -based electrolytes, we observed contrasting effects of carbonate- and ether-based electrolyte solvents. While ether-based electrolytes showed expected Na plating/stripping, carbonate-based electrolytes surprisingly favored a Li-dominant plating/stripping reaction despite the Na-rich environment. X-ray photoelectron spectroscopy revealed that this selectivity is linked to the composition of the solid electrolyte interphase (SEI) layer, with carbonate electrolytes forming Li-based inorganic-rich SEI layers that facilitate Li-ion diffusion while screening Na ions. In conclusion, these findings challenge the conventional understanding of metal plating in multi-ion environments and offer insights for designing future hybrid battery systems.

25 ENERGY STORAGE↗
DOE OSTI2022

Ab initio free energies of liquid metal alloys: Application to the phase diagrams of Li-Na and K-Na

Comparison of free energies between different phases and different compositions underlies the prediction of alloy phase diagrams. To allow direct comparison, consistent reference points for the energies or enthalpies are required, and the entropy must be placed on an absolute scale, yielding absolute free energies. Here we derive absolute free energies of liquids from ab-initio molecular dynamics (AIMD) by combining the directly simulated enthalpies with an entropy derived from simulated densities and pair correlation functions. Additionally, as an example of the power of this method we calculate the phase diagrams of two binary alkali metal alloys, Li-Na and K-Na, revealing a critical point and liquid-liquid phase separation in the former case, and a deep eutectic in the latter. Good agreement with experimental data demonstrates the power of this simple method.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi3 by Materials Project

NaLi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve equivalent Li atoms to form a mixture of corner and face-sharing NaLi12 cuboctahedra. There are six shorter (3.25 Å) and six longer (3.29 Å) Na–Li bond lengths. Li is bonded in a 10-coordinate geometry to four equivalent Na and six equivalent Li atoms. There are two shorter (3.11 Å) and four longer (3.20 Å) Li–Li bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi3 by Materials Project

NaLi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Li atoms to form NaLi12 cuboctahedra that share corners with four equivalent NaLi12 cuboctahedra, edges with eight equivalent NaLi12 cuboctahedra, edges with sixteen equivalent LiNa4Li8 cuboctahedra, faces with four equivalent NaLi12 cuboctahedra, and faces with eight equivalent LiNa4Li8 cuboctahedra. There are four shorter (3.22 Å) and eight longer (3.28 Å) Na–Li bond lengths. There are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Na and eight Li atoms to form distorted LiNa4Li8 cuboctahedra that share corners with twelve equivalent LiNa4Li8 cuboctahedra, edges with eight equivalent NaLi12 cuboctahedra, edges with eight equivalent LiNa4Li8 cuboctahedra, faces with four equivalent NaLi12 cuboctahedra, and faces with ten equivalent LiNa4Li8 cuboctahedra. There are four shorter (3.22 Å) and four longer (3.28 Å) Li–Li bond lengths. In the second Li site, Li is bonded in a distorted square co-planar geometry to four equivalent Na and eight equivalent Li atoms.

36 MATERIALS SCIENCE↗