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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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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Properties and reaction mechanism of phosphoric acid activated metakaolin geopolymer at varied curing temperatures

Reaction mechanism of phosphoric activated metakaolin is studied by techniques of calorimetry, ICP-OES, FTIR and NMR taking curing temperature and [H{sub 3}PO{sub 4}] as variables. A two-stage curing method including pre-curing at 40 °C for 24 h and second curing at 60/80 °C for another 24 h effectively mitigates thermal-cracking of the obtained silico-aluminate phosphate (SAP) samples, whose maximum compressive strength reaches 120 MPa. Dealumination of metakaolin in H{sub 3}PO{sub 4} solution produces low aluminate-containing silicate units and subsequently condensation of silicate tetrahedrons occurs. Higher temperature and H{sub 3}PO{sub 4} concentration accelerate the two processes. After complete reaction, A{sub VI} structure from metakaolin disappears and the dissolved Al preferably forms Al{sub VI}-O-P units. During reaction, metastable P-O-P intermediate appears in SAPs with higher P/Al ratio and finally transforms into Al-O-P structure upon PO{sub 4}{sup 3−} consumption. Phosphate units as P(OAl){sub x}(H{sub 2}O){sub 4-x} are connected with Si or Al structure units. Major structural units of the SAPs include Al-O-P, Si-O-P, Si-O-Si, and Si-O-Al.

36 MATERIALS SCIENCE↗
DOE OSTI2024

High-throughput determination of Hubbard $U$ and Hund $J$ values for transition metal oxides via the linear response formalism

DFT+U provides a convenient, cost-effective correction for the self-interaction error (SIE) that arises when describing correlated electronic states using conventional approximate density functional theory (DFT). The success of a DFT+U(+J) calculation hinges on the accurate determination of its Hubbard U and Hund J parameters, and the linear response (LR) methodology has proven to be computationally effective and accurate for calculating these parameters. This study provides a high-throughput computational analysis of the U and J values for transition metal d-electron states in a representative set of over 1000 magnetic transition metal oxides (TMOs), providing a frame of reference for researchers who use DFT+U to study transition metal oxides. In order to perform this high-throughput study, an ATOMATE workflow is developed for calculating U and J values automatically on massively parallel supercomputing architectures. Here, to demonstrate an application of this workflow, the spin-canting magnetic structure and unit cell parameters of the multiferroic olivine LiNiPO4 are calculated using the computed Hubbard U and Hund J values for Ni-d and O-p states, and are compared with experiment. Both the Ni-d U and J corrections have a strong effect on the Ni-moment canting angle. Additionally, including a O-pU value results in a significantly improved agreement between the computed lattice parameters and experiment

36 MATERIALS SCIENCE↗
DOE OSTI2020

Redox Mechanism in Na-Ion Battery Cathodes Probed by Advanced Soft X-Ray Spectroscopy

A Na-ion battery (NIB) device is a promising solution for mid-/large-scale energy storage, with the advantages of material abundance, low cost, and environmental benignity. To improve the NIB capacity and retainability, extensive efforts have been put into the developments of NIB electrode materials. The redox activities of the transition metal (TM)-based NIB electrodes are critical in defining the capacity and stability. Here, we provide a comprehensive review on recent studies of the redox mechanisms of NIB cathodes through synchrotron-based soft X-ray absorption spectroscopy (sXAS) and mapping of resonant inelastic X-ray scattering (mRIXS). These soft X-ray techniques are direct and effective tools to fingerprint the TM-3d and O-p states with both bulk and surface sensitivities. Particularly, 3d TM L-edge sXAS has been used to quantify the cationic redox contributions to the electrochemical property; however, it suffers from lineshape distortion for the bulk sensitive signals in some scenarios. With the new dimension of information along the emitted photon energy, mRIXS can address the distortion issue of in TM-L sXAS; moreover, it also breaks through the limitation of conventional sXAS on detecting unconventional TM and O states, e.g., Mn(I) in NIB anode and oxidized oxygen in NIB cathodes. The mRIXS fingerprint of the oxidized oxygen state enables the detection of the reversibility of the oxygen redox reaction through the evolution of feature intensity upon electrochemical cycling and thus clarifies various misunderstandings in our conventional wisdom. We conclude that, with mRIXS established as a powerful tool, its potential and power will continue to be explored for characterizing novel chemical states in NIB electrodes.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on P2O5 by Materials Project

P2O5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two P2O5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is one shorter (1.46 Å) and three longer (1.59 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2O5 by Materials Project

P2O5 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PO2 by Materials Project

PO2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four tetraphosphorus octoxide molecules. there are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.63 Å. In the second P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.65 Å) and two longer (1.70 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P4+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2O5 by Materials Project

P2O5 is Tungsten structured and crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of six phosphoric anhydride molecules. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is one shorter (1.45 Å) and three longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is one shorter (1.45 Å) and three longer (1.62 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2O5 by Materials Project

P2O5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to six O2- atoms to form corner-sharing PO6 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. There are a spread of P–O bond distances ranging from 1.55–1.84 Å. In the second P5+ site, P5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing PO6 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. There is two shorter (1.63 Å) and four longer (1.91 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three P5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗