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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KAlO by Materials Project

KAlO crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.90–3.18 Å. In the second K site, K is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.87 Å) and one longer (3.00 Å) K–O bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a water-like geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Al–O bond length. In the second Al site, Al is bonded in a water-like geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Al–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three K and two Al atoms. In the second O site, O is bonded in a 2-coordinate geometry to three K and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Electronic structural and lattice thermodynamic properties of MAlO2 and M5AlO4 (M = Li, Na, K) sorbents for CO2 capture applications

Abstract The electronic properties and thermal stabilities of MAlO 2 and M 5 AlO 4 (M = Li, Na, K) are investigated by density functional theory and lattice phonon dynamics. Based on the calculated electronic and lattice thermodynamic properties, their abilities to capture CO 2 as solid sorbents are analyzed. The calculated electronic structural properties of MAlO 2 and M 5 AlO 4 indicate that all these alkali aluminates are semiconductors with a bandgap range of 2.4 ~ 6.4 eV. The 1st valence bands of these alkali aluminates are located 0 ~ − 6 eV under Fermi levels and are mainly contributed by p orbitals of O, s and p orbitals of Al and M. The phonon vibrational frequencies of M 5 AlO 4 spread at a lower frequency range compared to their MAlO 2 phases. With increasing temperature, the calculated phonon free energies of M 5 AlO 4 decrease faster than their corresponding MAlO 2 while their entropies have opposite trends. The reaction 2MAlO 2 + CO 2 = M 2 CO 3 + Al 2 O 3 has higher reaction heat and Gibbs free energy change than those of corresponding reaction 2 / 5 M 5 AlO 4 + CO 2 = M 2 CO 3 + 1 / 5 Al 2 O 3 , which shows the former reaction possesses lower turnover temperature. Among the alkali aluminates studied, the β-NaAlO 2 , lt-KAlO 2 , and γ-LiAlO 2 are better candidates that could be applied for CO 2 capture technologies. Graphical Abstract

36 MATERIALS SCIENCE↗
DOE OSTI2024

A DFT-based kinetic Monte Carlo simulation of multiphase oxide-metal thin film growth

Functional thin films of nanoscale metal pillars in oxide or nitride matrices known as vertically aligned nanocomposite (VAN) have gained much interest owing to their unique strain-coupled and highly anisotropic properties. So far, the deposition of these films has been explored mostly experimentally. In this work, a density functional theory (DFT)-based kinetic Monte Carlo simulation model using Bortz–Kalos–Lebowitz algorithm was developed to understand the growth of VAN films deposited by pulsed laser technique on mismatching substrates. The model has been parameterized and applied to understand the kinetics of growth thin films consisting of Au pillars in CeO2 matrix deposited on SrTiO3 substrates. The effects of pulsed laser deposition (PLD) conditions including the pulse frequency, deposition flux, and substrate temperature were explored. The simulations indicate that the Au pillar size and shape exhibit significant dependence on the PLD conditions. Namely, increasing the temperature increases the average pillar size and lowers the pillar density, and vice versa. In addition, the simulations revealed that increasing the deposition rate results in lowering the average pillar size and increasing the density. Particularly, the DFT results suggest that Au pillar size can be tuned during the initial growth of the first monolayer due to the significantly low activation barrier. Our analysis showed that the relationship between the average pillar size and pillar density is influenced by the kinetics. Furthermore, autocorrelation analysis showed that pillars self-organize in quasi-ordered patterns at certain windows of the deposition conditions, which is attributed to the complex nature of the chemical interactions in the system, the kinetics, and the deposition parameters.

Physics↗
NASA NTRS1975

Titan/Centaur T/C-1 post flight evaluation report

The first Titan/Centaur launch vehicle, TC-1, was launched from the Eastern Test Range Complex 41 at 09:48:01.46 hours Eastern Daylight Time on February 11, 1974. The vehicle carried a dynamic mass model of the Viking spacecraft and a SPHINX spacecraft, intended to study high voltage interactions in space. This launch was a Proof Flight of a vehicle con- figuration integrating the Air Force Titan booster and the NASA Centaur upper stage. It also was the first flight of the Centaur Standard Shroud developed for the Titan/Centaur. The countdown for the launch proceeded normally except for an additional 45 minute hold which was required to resolve a question concerning interpretation of booster hydraulic system data. The launch window opened at 09:03:00 hours Eastern Daylight Time. The vehicle was launched o on a flight azimuth of 105°. The Titan boost phase of flight was satisfactory. Solid Motor operation, Stage I and Stage II operation were normal. Venting of the Centaur Standard Shroud during ascent was successful and shroud separation and jettison was accomplished without incident. At the completion of the Titan Stage II burn, the Centaur successfully separated from the Titan. At this time, the Centaur main engines were sequenced through the first planned starting cycle but failed to achieve steady state operation. The vehicle flight control system, not sensing vehicle acceleration, commanded engine shutdown, and recycled, as programmed, through a back-up engine start attempt. The second engine start attempt was also unsuccessful. The flight control system then placed the vehicle in a coast-phase mode and the vehicle continued downrange in free fall. The vehicle was destroyed by Range Safety when the impact point was approximately 2200 nautical miles downrange, 12 minutes, 28.5 seconds after liftoff.

S. V. Szabo, Jr.↗