Thermal barrier coatings with CMAS resistance
A coating on a substrate is disclosed having layers including yttrium aluminum garnet (YAG) and yttrium aluminum perovskite (YAP).
Jordan, Eric↗
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Microstructure geometry for thermal barrier coatings to mitigate CMAS attack
Thermal barrier coatings and methods to make such coatings present improved resistance to CMAS infiltration. The method for forming a thermal barrier coating includes applying a layer of the thermal barrier coating to a component having a surface, forming a plurality of first channels in the thermal barrier coating, and forming a plurality of second channels in the thermal barrier coating. The first channels extend through a thickness of the thermal barrier coating from an interface with the surface of the component to a free surface opposite the interface. The second channels are disposed between the free surface and the interface and extending lengthwise generally parallel to the free surface of the thermal barrier coating, wherein the thermal barrier coating comprises a material comprising yttrium aluminum garnet (YAG) or yttria stabilized zirconia (YSZ).
Jordan, Eric↗
Radiological Mapping of Nuclear Facilities
Identifying radiological abnormalities is critical during emergencies at nuclear facilities. This facilitates a necessity for the Emergency Management (EM) to map baseline radiation levels at the Idaho National Laboratory (INL). The INL uses scintillation detectors to measure radioactivity and gamma spectrums; but, because they are heavy and costly, these detectors can be impractical for mapping radiological areas. This presentation will establish initial radiological heat maps for emergencies and test the Radiacode-103G — a handheld scintillator with GPS and Bluetooth capability with a Gadolinium Aluminum Gallium Garnet (GAGG) crystal.
61 RADIATION PROTECTION AND DOSIMETRY↗
Thermal barrier coatings with CMAS resistance
A coating on a substrate is disclosed having layers including yttrium aluminum garnet (YAG) and yttrium aluminum monoclinic (YAM).
Jordan, Eric↗
Methods of fabricating porous ceramic electrodes for solid state battery applications
Compositions and methods for the fabrication of electrode and porous lithium-garnet electrolyte scaffolds for use in solid state batteries and other devices are provided. The methods produce porous structures using phase inversion or high shear compaction processes to fabricate a solid-state battery electrode material from LLZO electrolytes. Engineered electrode structures with a porous scaffold of solid electrolyte material provide lower interfacial resistances and a mechanical support for a thin solid electrode layer improving performance.
Tucker, Michael↗
Phase evolution during reactive flash sintering of Li 6.25 Al 0.25 La 3 Zr 2 O 12 starting from a chemically prepared powder
Here, reactive flash sintering (RFS) of a chemically prepared multiphase precursor powder was performed to fabricate Li 6.25 Al 0.25 La 3 Zr 2 O 12 (Al-LLZO) ceramics. This approach allowed for obtaining single-phase dense samples in a remarkably short processing time of 30 s, at a furnace temperature of 600 °C, with an electric field of 50 V cm -1 and a current limit of 150 mA mm -2 . The ceramics display high bulk conductivity of 0.18 mS cm -1 at room temperature. Furthermore, phase evolution is studied by in-situ X-ray diffraction during: i) conventional heating and ii) RFS under current rate mode. As expected, the intermediate phases progressively dissolved into the Al-LLZO matrix by conventional heating. On the other hand, RFS promoted the growth of the intermediate La 2 Zr 2 O 7 , an effect that was overcome by the thermally driven formation of Al-LLZO at higher temperatures. The observed different reaction pathway suggests that RFS can be used for stabilizing phases that are not thermodynamically favored upon conventional heating.
36 MATERIALS SCIENCE↗
Understanding slurry formulations to guide solution-processing of solid electrolytes
Scalable processing of thin solid electrolytes is crucial for engineering solid-state batteries with practical energy densities. To leverage existing battery production infrastructure, pathways for solution processing of solid electrolyte films must be investigated. Here, roll-to-roll compatible film preparation of aluminum-doped lithium lanthanum zirconate oxide was studied. Four slurry configurations accounting for different solvent properties and solid loadings were evaluated to investigate the ternary interactions within the dispersions. Rheological and coating stability analyses were carried out on the processed slurries. The analysis and characterization indicated that improved component interactions within the ethanol/toluene system result in homogenized distribution of the particles, binder, and plasticizer, and enable the extraction of free-standing thin films with thicknesses of 20 μm and large area (>15 in. 2 ). The drawbacks and opportunities of several protocols for high temperature sintering of the dried green films were investigated. This study highlights the importance of engineering dispersions during the development of processing protocols for solid electrolytes and provides guidelines for the best practices that can be leveraged for solution processing–based fabrications for a wide range of solid electrolyte materials.
25 ENERGY STORAGE↗
A Perspective on Sustainable Computational Chemistry Software Development and Integration
The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and computer science. The emergence of new computational paradigms associated with exascale technologies also poses significant challenges that require a flexible forward strategy to take full advantage of existing and forthcoming computational resources. In this context, the sustainability and interoperability of computational chemistry software development are among the most pressing issues. In this perspective, we discuss software infrastructure needs and investments with an eye to fully utilize exascale resources and provide unique computational tools for next-generation science problems and scientific discoveries.
36 MATERIALS SCIENCE↗
An Ab Initio Correction Vector Restricted Active Space Approach to the L-Edge XAS and 2p3d RIXS Spectra of Transition Metal Complexes
Not Available
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Fermionic Reduced Density Low-Rank Matrix Completion, Noise Filtering, and Measurement Reduction in Quantum Simulations
Not Available
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron–Sulfur Clusters
Not Available
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Introducing GPU Acceleration into the Python-Based Simulations of Chemistry Framework
We introduce the first version of GPU4P Y SCF, a module that provides GPU acceleration of methods in P Y SCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets comprising up to g functions using the Rys quadrature. As an illustration of how this can accelerate a quantum chemistry workflow, we describe how to use the ERIs efficiently in the integral-direct Hartree–Fock build and nuclear gradient construction. Benchmark calculations show a significant speedup of 2 orders of magnitude with respect to the multithreaded CPU Hartree–Fock code of P Y SCF and the performance comparable to other open-source GPU-accelerated quantum chemical packages, including GAMESS and QUICK, on a single NVIDIA A100 GPU.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
The Ground State Electronic Energy of Benzene
We report here on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground-state energy of the benzene molecule in a standard correlation-consistent basis set of double-ζ quality. As a broad international endeavor, our suite of wave function-based correlation methods collectively represents a diverse view of the high-accuracy repertoire offered by modern electronic structure theory. In our assessment, the evaluated high-level methods are all found to qualitatively agree on a final correlation energy, with most methods yielding an estimate of the FCI value around -863 mE H . However, we find the root-mean-square deviation of the energies from the studied methods to be considerable (1.3 mE H ), which in light of the acclaimed performance of each of the methods for smaller molecular systems clearly displays the challenges faced in extending reliable, near-exact correlation methods to larger systems. While the discrepancies exposed by our study thus emphasize the fact that the current state-of-the-art approaches leave room for improvement, we still expect the present assessment to provide a valuable community resource for benchmark and calibration purposes going forward.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗