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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 OSTI2018

Surface Characterization of NbTiN Films for Accelerator Applications

The development of next-generation SRF cavities requires the deployment of innovative material solutions with RF performance beyond bulk Nb. Theoretical interest has stimulated efforts to grow and characterize thin multi-layer superconductor/insulator/superconductor (SIS) structures for their potential capability of supporting otherwise inaccessible surface magnetic fields in SRF cavities *. The ternary B1-compound NbTiN is among the candidate superconducting materials for SIS structures. Single crystal NbTiN films with thicknesses below 15 nm are also of interest for the development of high resolution, high sensitivity (SNSPD) detectors for particle physics application. Using DC reactive magnetron sputtering, NbTiN can be deposited with nominal superconducting parameters. This contribution presents the on-going material surface and superconducting properties characterization in order to optimize the NbTiN films for each application.

Beverstock, David R.↗
DOE OSTI2011

Final Report - Summer Visit 2010

During my visit to LLNL during the summer of 2010, I worked on algebraic multilevel solvers for large sparse systems of linear equations arising from discretizations of partial differential equations. The particular solver of interest is based on ILU decomposition. The setup phase for this AMG solve is just the single ILU decomposition, and its corresponding error matrix. Because the ILU uses a minimum degree or similar sparse matrix ordering, most of the fill-in, and hence most of the error, is concentrated in the lower right corner of the factored matrix. All of the major multigrid components - the smoother, the coarse level correction matrices, and the fine-to-coarse and coarse-to-fine rectangular transfer matrices, are defined in terms of various blocks of the ILU factorization. Although such a strategy is not likely to be optimal in terms of convergence properties, it has a relatively low setup cost, and therefore is useful in situations where setup costs for more traditional AMG approaches cannot be amortized over the solution of many linear systems using the same matrix. Such a situation arises in adaptive methods, where often just one linear system is solved at each step of an adaptive feedback loop, or in solving nonlinear equations by approximate Newton methods, where the approximate Jacobian might change substantially from iteration to iteration. In general terms, coarse levels are defined in terms of successively smaller lower right blocks of the matrix, typically decreasing geometrically in order. The most difficult issue was the coarse grid correction matrix. The preconditioner/smoother for a given level is just the corresponding lower right blocks of the ILU factorization. The coarse level matrix itself is just the Schur complement; this matrix is not known exactly using just the ILU decomposition in the setup phase. Thus we approximate this matrix using various combinations of the preconditioning matrix and the error matrix. During my visit, several approximations of this type were implemented and tested. While some improved the convergence rate of the overall method, these gains had to be balanced against the additional costs involved in creating and applying these matrices. By this more stringent criterion, none of the improved approximations could be characterized as an unqualified success.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Early career: Templating of liquid crystal microstructures by reversible addition-fragmentation chain transfer polymerization

This research has shown that the microstructure of self-assembled copolymers can be decoupled from the polymer chemistry. The simplest polymer architecture, linear block copolymers, is valuable for a broad range of applications, including adhesives and coatings, medical devices, electronics and energy storage, because these block copolymers reproducibly self-assemble into microphase separated nanoscale domains. Unfortunately, the self-assembled microstructure is tuned by polymer composition, thus limiting the potential to simultaneously optimize chemical, mechanical, and transport properties for desired applications. To this end, much work was been put into manipulating block copolymer self-assembly independently of polymer composition. These efforts have included the use of additives or solvents to alter polymer chain conformation, the addition of a third monomer to produce ABC triblock terpolymers, architectures with mixed blocks, such as tapered/gradient polymers, and the synthesis of other nonlinear molecular architectures. This work has shown that the microstructures formed by linear ABC terpolymers can be altered by controlling the architecture of the polymer molecules at a constant monomer composition, so that the microstructure is tuned independently from the chemical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Low cost back contact heterojunction solar cells on thin c-Si wafers. Integrating laser and thin film processing for improved manufacturability

An interdigitated back contact (IBC) Si wafer solar cell with deposited a-Si heterojunction (HJ) emitter and contacts is considered the ultimate single junction Si solar cell design. This was confirmed in 2014 by both Panasonic and Sharp Solar producing IBC-HJ cells breaking the previous record Si solar cell efficiency of 25%. But manufacturability at low cost is a concern for the complex IBC-HJ device structure. In this research program, our goals were to addressed the broad industry need for a high-efficiency c-Si cell that overcomes the dominant module cost barriers by 1) developing thin Si wafers synthesized by innovative, kerfless techniques; 2) integrating laser-based processing into most aspects of solar cell fabrication, ensuring high speed and low thermal budgets ; 3) developing an all back contact cell structure compatible with thin wafers using a simplified, low-temperature fabrication process; and 4) designing the contact patterning to enable simplified module assembly. There were a number of significant achievements from this 3 year program. Regarding the front surface, we developed and applied new method to characterize critical interface recombination parameters including interface defect density Dit and hole and electron capture cross-section for use as input for 2D simulation of the IBC cell to guide design and loss analysis. We optimized the antireflection and passivation properties of the front surface texture and a-Si/a-SiN/a-SiC stack depositions to obtain a very low (< 6 mA/cm2) front surface optical losses (reflection and absorption) while maintaining excellent surface passivation (SRV<5 cm/s). We worked with kerfless wafer manufacturers to apply defect-engineering techniques to improve bulk minority-carrier lifetime of thin kerfless wafers by both reducing initial impurities during growth and developing post-growth gettering techniques. This led insights about the kinetics of nickel, chromium, and dislocations in PV-grade silicon and to achieving millisecond lifetimes in kerfless silicon materials. Laser fired contacts to n-Si were developed for the first time using a Al/Sb/Ti metal stack giving contact resistances < 5 mOhm-cm2 when fired through several different dielectric layers. A new 2 step laser+chemical etch isolation technique was developed using a sacrificial top coating which avoids laser damage to Si passivation. Regarding the heterojunction emitter, analysis of front FHJ (1D) and IBC (2D) cells with range of p-layer conditions found that a 2-stage high/low doped p-layer was optimum: the low doped region has lower defects giving higher Voc and the high doped region gave a better contact to the metal. A significant effort was spent studying the patterning process and its contribution to degradation of passivation and reproducibility. Several promising new cleaning, contact and deposition patterning and processing approaches were implemented leading to fabrication of several runs with cells having 19-20% efficiency which were stable over several months. This program resulted in the training and support of 12 graduate students, publication of 21 journal papers and 14 conference papers.

14 SOLAR ENERGY↗
DOE OSTI2015

Low cost back contact heterojunction solar cells on thin c-Si wafers. integrating laser and thin film processing for improved manufacturability

An interdigitated back contact (IBC) Si wafer solar cell with deposited a-Si heterojunction (HJ) emitter and contacts is considered the ultimate single junction Si solar cell design. This was confirmed in 2014 by both Panasonic and Sharp Solar producing IBC-HJ cells breaking the previous record Si solar cell efficiency of 25%. But manufacturability at low cost is a concern for the complex IBC-HJ device structure. In this research program, our goals were to addressed the broad industry need for a high-efficiency c-Si cell that overcomes the dominant module cost barriers by 1) developing thin Si wafers synthesized by innovative, kerfless techniques; 2) integrating laser-based processing into most aspects of solar cell fabrication, ensuring high speed and low thermal budgets ; 3) developing an all back contact cell structure compatible with thin wafers using a simplified, low-temperature fabrication process; and 4) designing the contact patterning to enable simplified module assembly. There were a number of significant achievements from this 3 year program. Regarding the front surface, we developed and applied new method to characterize critical interface recombination parameters including interface defect density Dit and hole and electron capture cross-section for use as input for 2D simulation of the IBC cell to guide design and loss analysis. We optimized the antireflection and passivation properties of the front surface texture and a-Si/a-SiN/a-SiC stack depositions to obtain a very low (< 6 mA/cm2) front surface optical losses (reflection and absorption) while maintaining excellent surface passivation (SRV<5 cm/s). We worked with kerfless wafer manufacturers to apply defect-engineering techniques to improve bulk minority-carrier lifetime of thin kerfless wafers by both reducing initial impurities during growth and developing post-growth gettering techniques. This led insights about the kinetics of nickel, chromium, and dislocations in PV-grade silicon and to achieving millisecond lifetimes in kerfless silicon materials. Laser fired contacts to n-Si were developed for the first time using a Al/Sb/Ti metal stack giving contact resistances < 5 mOhm-cm2 when fired through several different dielectric layers. A new 2 step laser+chemical etch isolation technique was developed using a sacrificial top coating which avoids laser damage to Si passivation. Regarding the heterojunction emitter, analysis of front FHJ (1D) and IBC (2D) cells with range of p-layer conditions found that a 2-stage high/low doped p-layer was optimum: the low doped region has lower defects giving higher Voc and the high doped region gave a better contact to the metal. A significant effort was spent studying the patterning process and its contribution to degradation of passivation and reproducibility. Several promising new cleaning, contact and deposition patterning and processing approaches were implemented leading to fabrication of several runs with cells having 19-20% efficiency which were stable over several months. This program resulted in the training and support of 12 graduate students, publication of 21 journal papers and 14 conference papers.

14 SOLAR ENERGY↗
DOE OSTI2016

Printed Spacecraft Separation System

In this project Planetary Systems Corporation proposed utilizing additive manufacturing (3D printing) to manufacture a titanium spacecraft separation system for commercial and US government customers to realize a 90% reduction in the cost and energy. These savings were demonstrated via “printing-in” many of the parts and sub-assemblies into one part, thus greatly reducing the labor associated with design, procurement, assembly and calibration of mechanisms. Planetary Systems Corporation redesigned several of the components of the separation system based on additive manufacturing principles including geometric flexibility and the ability to fabricate complex designs, ability to combine multiple parts of an assembly into a single component, and the ability to optimize design for specific mechanical property targets. Shock absorption was specifically targeted and requirements were established to attenuate damage to the Lightband system from shock of initiation. Planetary Systems Corporation redesigned components based on these requirements and sent the designs to Oak Ridge National Laboratory to be printed. ORNL printed the parts using the Arcam electron beam melting technology based on the desire for the parts to be fabricated from Ti-6Al-4V based on the weight and mechanical performance of the material. A second set of components was fabricated from stainless steel material on the Renishaw laser powder bed technology due to the improved geometric accuracy, surface finish, and wear resistance of the material. Planetary Systems Corporation evaluated these components and determined that 3D printing is potentially a viable method for achieving significant cost and savings metrics.

42 ENGINEERING↗
DOE OSTI2018

Thermally and chemically responsive nanoporous materials for efficient capture of fission product gases.

The objective of this project was to develop robust, high-efficiency materials for capture of fission product gases such as He, Xe and Kr in scenarios relevant for both reactor fuels and reprocessing operations. The relevant environments are extremely harsh, encompassing temperatures up to 1500 °C, high levels of radiation, as well as potential exposures to highly-reactive chemicals such as nitric acid and organic solvents such as kerosene. The requirement for nanostructured capture materials is driven in part by the very short (few micron) diffusion distances for product gases in nuclear fuel. We achieved synthesis, characterization and detailed modeling of the materials. Although not all materials reviewed in this report will be feasible for the ultimate goal of integration in nuclear fuel, nevertheless each material studied has particular properties which will enable an optimized material to be efficiently developed and characterized.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Enabling Next Generation Reaction Injection Molding (RIM) for Lightweight Structures

Replacing metal components in trucks, trailers, and buses with lightweight polymer composites is challenging due to high temperatures and complex manufacturing. The Reaction Injection Molding (RIM) process using Dicyclopentadiene (DCPD) resin offers a solution by producing robust parts with excellent stiffness, impact strength, and resistance properties. Simulations are essential for optimizing this process, predicting defects, and improving quality. However, most commercial software is tailored for thermoplastics, requiring thermoset users to generate their own datasets. In this project, a material data card for DCPD was developed to perform RIM simulations. Design of Experiments (DOE) was used to identify key factors affecting filling, curing, and warpage, aiming to minimize cycle time and defects. The simulations explored varying injection gate parameters (size, location, number) and process conditions (mold/resin temperature, injection/curing pressure). Results showed that gate design significantly impacts filling behavior and defects. A single central gate provided balanced flow with fewer defects, while two corner gates led to more defects. Additionally, lower injection pressure increased filling time, while higher mold temperature accelerated curing but led to more warpage. This optimization framework aims to enhance DCPD part performance and promote sustainable manufacturing by reducing waste and energy consumption. This research has been performed in collaborations with McClarin Composites. The research outcome has been submitted to the Journal of Manufacturing Processes.

36 MATERIALS SCIENCE↗
DOE OSTI2010

GROUT TEMPERATURE MEASUREMENTS IN 105-R DISASSEMBLY BASIN D AND E CANAL

The 105-R Reactor Disassembly Basin Grout Placement Strategy Report (SRNL-TR-2009-00157) identifies various portions of the facility that will undergo an in-situ decommissioning process. The estimated residual radioactive contamination in the 105-R facility is shown in Figure 1. Cementitious grout formulations developed by SRNL are being used to immobilize and isolate the radioactive contamination in existing below grade portions of the 105-R building as shown by the gray-hatched area in Figure 2. A Zero Bleed flowable fill was formulated for both dry placement and for underwater placement. The first major area in the 105-R Disassembly Basin to undergo the grouting process was the D&E Canal and an underlying void space known as the Chase. Grout temperature data was needed to ensure that the grout mix design was on the correct grout curing trajectory to meet the material compressive strength requirement of 50 pounds per square inch. Initial grout temperature measurements were needed to confirm and optimize grout mix design fresh property characteristics; i.e. material strength, and set time. Grout curing temperature is an integrating fresh property characteristic that is used to estimate cementitious material strength in accordance with the Standard Practice for Estimating Concrete Strength by the Maturity Method, ASTM C 1074. The Maturity Method is used in the construction industry to estimate in-place strength of concrete to allow the start of critical construction activities; e.g. formwork removal, removal of cold weather protection, opening of roadways to traffic, etc. Applying this methodology provides an expeditious means to estimate in-place grout strength based on compressive strength laboratory results. The Maturity Method results define the relationship between strength-time and age-time that may be utilized in the field for estimating strength after a given time of placement. Maturation curves were developed under the 105-R Reactor Disassembly Basin Cementitious Materials Laboratory Test Plan (SRNL-TR-2009-00175) to establish grout mix maturation indices for this relationship. Temperature data collected from the D&E grout placement will be evaluated against these maturation indices in a subsequent analysis. Grout temperature data outside the maturation indices highlight the opportunity to adjust the grout mix design for future placements. The pre-existing grout placement will not be removed since this material will comply with strength requirements under the normal curing duration. SRNL designed a standalone measurement system to collect grout mass placement temperature data in the D&E Canal. Four vertical poles instrumented with thermocouples were positioned in the canal prior to grout placement. The thermocouples were connected to stand-alone, battery-powered data recorders mounted nearby that were configured to take temperature recordings every 10 minutes for up to 100 days. Unfortunately, after just 2 weeks, data collection was terminated because the thermocouple wires connecting the data loggers to the thermocouple poles were severed during construction activities. This report will highlight the unique challenges in designing a data collection system for the D&E canal, describe the temperature measurement system and its installation, and present calculated as well as measured temperature values.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2010

Aerogel Derived Nanostructured Thermoelectric Materials

America’s dependence on foreign sources for fuel represents a economic and security threat for the country. These non renewable resources are depleting, and the effects of pollutants from fuels such as oil are reaching a problematic that affects the global community. Solar concentration power (SCP) production systems offer the opportunity to harness one of the United States’ most under utilized natural resources; sunlight. While commercialization of this technology is increasing, in order to become a significant source of electricity production in the United States the costs of deploying and operating SCP plants must be further reduced. Parabolic Trough SCP technologies are close to meeting energy production cost levels that would raise interest in the technology and help accelerate its adoption as a method to produce a significant portion of the Country’s electric power needs. During this program, Aspen Aerogels will develop a transparent aerogel insulation that can replace the costly vacuum insulation systems that are currently used in parabolic trough designs. During the Phase I program, Aspen Aerogels will optimize the optical and thermal properties of aerogel to meet the needs of this application. These properties will be tested, and the results will be used to model the performance of a parabolic trough HCE system which uses this novel material in place of vacuum. During the Phase II program, Aspen Aerogels will scale up this technology. Together with industry partners, Aspen Aerogels will build and test a prototype Heat Collection Element that is insulated with the novel transparent aerogel material. This new device will find use in parabolic trough SCP applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Penetration through Slots in Cylindrical Cavities Operating at Fundamental Cavity Modes in the Presence of Electromagnetic Absorbers

Placing microwave absorbing materials into a high-quality factor resonant cavity may in general reduce the large interior electromagnetic fields excited under external illumination. In this study, we aim to combine two analytical models we previously developed: 1) an unmatched formulation for frequencies below the slot resonance to model shielding effectiveness versus frequency; and 2) a perturbation model approach to estimate the quality factor of cavities in the presence of absorbers. The resulting model realizes a toolkit with which design guidelines of the absorber's properties and location can be optimized over a frequency band. Analytic predictions of shielding effectiveness for three transverse magnetic modes for various locations of the absorber placed on the inside cavity wall show good agreement with both full-wave simulations and experiments, and validate the proposed model. This analysis opens new avenues for specialized ways to mitigate harmful fields within cavities.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Interaction of Hemispherical Blast Waves with Inhomogeneous Spheres: Probing the Collision of a Supernova Ejecta with a Nearby Companion Star in the Laboratory

Past laboratory experiments at high energy density have provided insights into the physics of supernovae, supernova remnants, and the destruction of interstellar clouds. In a typical experimental setting, a laser-driven planar blast wave interacts with a compositionally homogeneous spherical or cylindrical target. In this work we propose a new laboratory platform that accounts for curvature of the impacting shock and density stratification of the target. Both characteristics reflect the conditions expected to exist shortly after a supernova explosion in a close binary system. We provide details of a proposed experimental design (laser drive, target configuration, diagnostic system), optimized to capture the key properties of recent ejecta–companion interaction models. Good qualitative agreement found between our experimental models and their astrophysical counterparts highlights the strong potential of the proposed design to probe details of the ejecta–companion interaction for broad classes of objects by means of laboratory experiments at high energy density.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

YIELD STRENGTH PREDICTION FOR RAPID AGE-HARDENING HEAT TREATMENT OF ALUMINUM ALLOYS

A constitutive model has been developed to predict the yield strength aging curves for aluminum casting alloys during non-isothermal age-hardening processes. The model provides the specific relationship between the process variables and yield strength. Several aging heat treatment scenarios have been investigated using the proposed model, including two-step aging recipes. Two-step aging heat treatments involve a low temperature regime to promote nucleation of secondary phases and a second step at higher temperature for the growth of the secondary phases. The predicted results show that yield strength of approximately 300MPa might be obtained in shorter aging time, of approximately 30 minutes. Thus, better mechanical properties can be obtained by optimizing the time-temperature schedules for the precipitation hardening process of heat treatable aluminum alloys.

Yin, Hebi↗
DOE OSTI2012

Simulating the Effects of Stellarator Geometry on Gyrokinetic Drift-Wave Turbulence

Nuclear fusion is a clean, safe form of energy with abundant fuel. In magnetic fusion energy (MFE) experiments, the plasma fuel is confined by magnetic fields at very high temperatures and densities. One fusion reactor design is the non-axisymmetric, torus-shaped stellarator. Its fully-3D fields have advantages over the simpler, better-understood axisymmetric tokamak, including the ability to optimize magnetic configurations for desired properties, such as lower transport (longer confinement time). Turbulence in the plasma can break MFE confinement. While turbulent transport is known to cause a significant amount of heat loss in tokamaks, it is a new area of research in stellarators. Gyrokinetics is a good mathematical model of the drift-wave instabilities that cause turbulence. Multiple gyrokinetic turbulence codes that had great success comparing to tokamak experiments are being converted for use with stellarator geometry. This thesis describes such adaptations of the gyrokinetic turbulence code, GS2. Herein a new computational grid generator and upgrades to GS2 itself are described, tested, and benchmarked against three other gyrokinetic codes. Using GS2, detailed linear studies using the National Compact Stellarator Experiment (NCSX) geometry were conducted. The first compares stability in two equilibria with different beta=(plasma pressure)/(magnetic pressure). Overall, the higher beta case was more stable than the lower beta case. As high beta is important for MFE experiments, this is encouraging. The second compares NCSX linear stability to a tokamak case. NCSX was more stable with a 20% higher critical temperature gradient normalized by the minor radius, suggesting that the fusion power might be enhanced by about 50%. In addition, the first nonlinear, non-axisymmetric GS2 simulations are presented. Finally, linear stability of two locations in a W7-AS plasma were compared. The experimentally-measured parameters used were from a W7-AS shot in which measured heat fluxes match neoclassical theory predictions at inner radii, but are too large for neoclassical predictions at outer radii. Results from GS2 linear simulations show that the outer location has higher gyrokinetic instability growth rates than at the inner one. Mixing-length estimates of the heat flux are within a factor of 3 of the experimental measurements, indicating that gyrokinetic turbulence may be responsible for the higher transport measured by the experiment in the outer regions. Future nonlinear simulations can explore this question in more detail.

Gyrokinetics↗
DOE OSTI2023

Engineering catalytical electrodes for applications in energy areas

An ink formulation and electrode that enhances hydrogen production, oxygen production, carbon dioxide reduction and other electrocatalytic reactions. Embodiments include an ink formulation with polymer binders having different catalytical precursors and a 3D electrode produced by additive manufacturing from the inventor's ink formulation. Various embodiments of the inventor's apparatus, systems, and methods provide inks that that are 3D-printed into patterns that optimize surface area and flow. The catalytic materials are imbedded into the ink matrix which is then printed into a 3D structure that has architecture that optimizes surface area and flow properties.

Liang, Siwei↗
DOE OSTI2025

Laser powder bed fusion of ODS Fe–Cr–Al (0.3Zr, 0.3Y 2 O 3 ): Unveiling processing-microstructure- mechanical property relationships

Here, this study investigates the fabrication of oxide dispersion strengthened (ODS) Fe-Cr-Al alloys via laser powder bed fusion (LPBF) with strategic additions of 0.3 wt% Zr and 0.3 wt% Y 2 O 3 for enhanced mechanical performance in nuclear applications. Systematic processing parameter optimization yielded three distinct conditions: one low-density product with significant defects and two near-full-density materials with improved consolidation. Comprehensive characterization confirmed single-phase α-ferrite matrix formation with successful incorporation of Y-, Zr-, O-, and C-rich precipitates characteristic of ODS alloys. However, precipitate density remained low (∼10 7 cm −3 ), resulting in sink strength values substantially below optimal levels for radiation resistance. Microhardness values (mid-200s HV) correlated inversely with grain size following the Hall-Petch relationship, indicating grain boundary strengthening as the dominant mechanism rather than precipitation strengthening. The optimized processing conditions achieved excellent mechanical properties with room temperature yield strength of approximately 500 MPa and 30 % elongation, demonstrating superior strength-ductility synergy compared to other additively manufactured ODS materials and performance consistent with literature values for LPBF-processed ODS-FeCrAl alloys. This investigation reveals both the potential and limitations of LPBF processing for ODS Fe-Cr-Al alloys. While successful defect-free fabrication was achieved, results highlight the critical need for systematic optimization of processing parameters and post-processing heat treatments to enhance precipitate density for effective dispersion strengthening and radiation resistance while maintaining additive manufacturing advantages.

Additive manufacturing↗
DOE OSTI2022

Development of Aluminum Scandium Nitride Molecular Dynamics Force Fields with Scalable Multi-Objective Bayesian Optimization

Scandium (Sc)-doped aluminum nitride (AlN) exhibits improved piezoelectric properties, which is favorable for sensor applications. Although many experimental studies exist to fine tune the material properties for design purposes, an atomistic level understanding of the structure-property (S-P) relationships is needed, which is the aim of this work. Molecular dynamics can be used to understand the S-P relationships. However, the limited availability of suitable force fields has been a major challenge for accurate property predictions. In this article, a robust force field calibration method using a scalable multi-objective Bayesian optimization approach is presented. Optimizations with three, six, and eight objectives are applied to calibrate aluminum scandium nitride force fields based on the piezoelectric characteristics, modulus of elasticity, and lattice parameters at different Sc-doped levels. Furthermore, the performances of the different force fields are compared, and the performance of the higher dimensional objective problems is discussed. The highly scalable molecular dynamics force field development method is successfully implemented, resulting in the creation of several aluminum scandium nitride molecular dynamics force fields for piezoelectric applications at varying Sc dope levels.

36 MATERIALS SCIENCE↗
DOE OSTI2017

X-ray spectroscopies studies of the 3d transition metal oxides and applications of photocatalysis

Some recent advances in synchrotron based x-ray spectroscopy enable materials scientists to emanate fingerprints on important materials properties, e.g., electronic, optical, structural, and magnetic properties, in real-time and under nearly real-world conditions. This characterization, then, in combination with optimized materials synthesis routes and tailored morphological properties could contribute greatly to the advances in solid-state electronics and renewable energy technologies. In connection to this, such perspective reflects the current materials research in the space of emerging energy technologies, namely photocatalysis, with a focus on transition metal oxides, mainly on the Fe 2 O 3 - and TiO 2 -based materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗