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At least 1,027 records · Page 57

Orthorhombic Structures as Inorganic Halide Perovskite Models for High-Throughput DFT Investigations

Although high-symmetry Pm-3m space group cubic models are computationally efficient for high-throughput density functional theory (DFT) calculations of inorganic ternary (ABX 3 ) halide perovskites (HPs), they frequently predict band gaps (E g ) that disagree with experiment. Conversely, while low-symmetry cubic polymorphous networks (PN) comprised of 160 to 320 atoms incur significantly greater computational cost, they predict E g ’s that are more closely aligned with experiment. Here, in this study, we compare the DFT total energies and E g ’s predicted by four high-symmetry structure models (Pnma orthorhombic, R3m trigonal, P4/mbm tetragonal, and Pm-3m cubic) to cubic PNs for 5 experimentally characterized ternary HPs and find that the orthorhombic model computes Eg’s with the smallest MAD of 0.23 eV relative to the PNs. Pair distribution functions and DFT-computed total energies show that octahedral tilting, which is present in the 20-atom orthorhombic and 160-atom cubic PN models but not in the 5-atom cubic models, stabilizes all 5 compositions in our benchmarking set. We also find that imposing PN constraints when generating and optimizing these orthorhombic structures by fixing the unit cell lattice vectors and displacing the atoms prior to ionic relaxation with DFT, which we call the orthorhombic surrogate model (OSM), lowers the MAD of E g predictions to 0.09 eV. Our OSM predicts the PN band gaps of an additional 95 theoretical inorganic ternary HPs with MAD of 0.08 eV, supporting its usage in high-throughput DFT investigations to closely estimate PN band gaps with much less computational expense.

14 SOLAR ENERGY↗

Quasiaperiodic grain boundary phases of Σ⁢5 tilt grain boundaries in refractory metals

We report ground-state structures and phase transitions in Σ⁢5⁢[001] tilt grain boundaries (GBs) in body-centered-cubic (bcc) refractory metals Nb, Ta, Mo, and W. Σ⁢5 tilt GBs have been extensively investigated over the past several decades, with their ground-state structure—composed of kite-shaped structural units—previously thought to be well understood. By performing a rigorous GB structure search that optimizes the number of atoms in the boundary core, we predict different quasiaperiodic “split kite” phases analogous to those previously found in GBs in face-centered-cubic metals. Furthermore, our results suggest that complex aperiodic phases of GBs appear to be a general phenomenon, as validated through density functional theory calculations. Moreover, the atoms in the split kite phase demonstrate distinct collective diffusion dynamics. Phase-contrast image simulations of split kites show better agreement with experimental observations, offering an alternative explanation for previous microscopy results and motivating future atomically resolved imaging of the GB structure.

Body-centered cubic↗

Decomposition and Algorithmic Approaches for Solving Large-Scale Process Family Design Problems

Our most recent work expands the water desalination case study from 76 variants to 10,897 variants using the equation-oriented model built in Pyomo as part of the PARETO project. Using the discretization formulation presented in Stinchfield (2024a), rather than solving for all 10,897 variants simultaneously, we decompose the formulation into subproblems containing subsets of variants from the process family. We solve the overall problem with Progressive Hedging (PH) deployed in parallel on a distributed HPC cluster using the open-source Python package mpi-sppy (Knueven et al., 2023). This approach allowed us to solve this process family design problem to ~1.5% relative optimality gap in about 5 hours; in comparison, Gurobi reached ~50% relative optimality gap in about 6 hours (Stinchfield et al., 2024b). However, this approach still requires discretization of the common unit module design ranges; additionally, PH acts as a heuristic for MILP’s with gap-closing capabilities. Ideally, we would not have to use ML surrogates or discretization to solve this problem, instead solving the process family design problem with the equation-oriented model directly to achieve the most accurate results. However, recall that we did not consider solving the MINLP directly due to complexity and size. In this work, we aim to decompose and solve this large-scale MINLP using a Structured Nonlinear Global Optimization algorithm presented by Cao and Zavala (2019).

Stinchfield, Georgia↗

Statistical estimation of service cracks and maintenance cost for aircraft structures

A method is developed for the statistical estimation of the number of cracks to be repaired in service as well as the repair and the maintenance costs. The present approach accounts for the statistical distribution of the initial crack size, the statistical nature of the NDI technique used for detecting the crack, and the renewal process for the crack propagation of repaired cracks. The mean and the standard deviation of the cumulative number of cracks to be repaired are computed as a function of service time. The statistics of the costs of repair and maintenance, expressed in terms of the percentage of the cost of replacement, are estimated as a function of service time. The results of the present study provide relevant information for the decision of fleet management, the estimation of life cycle cost, and procurement specifications. The present study is essential to the design and cost optimization of aircraft structures.

Yang, J.-N.↗

Low-cost solar array structure development

Early studies of flat-plate arrays have projected costs on the order of $50/square meter for installed array support structures. This report describes an optimized low-cost frame-truss structure that is estimated to cost below $25/square meter, including all markups, shipping an installation. The structure utilizes a planar frame made of members formed from light-gauge galvanized steel sheet and is supposed in the field by treated-wood trusses that are partially buried in trenches. The buried trusses use the overburden soil to carry uplift wind loads and thus to obviate reinforced-concrete foundations. Details of the concept, including design rationale, fabrication and assembly experience, structural testing and fabrication drawings are included.

Wilson, A. H.↗

Improving stability and strength characteristics of framed structures with nonlinear behavior

In this paper an optimal design procedure is introduced to improve the overall performance of nonlinear framed structures. The design methodology presented here is a multiple-objective optimization procedure whose objective functions involve the buckling eigenvalues and eigenvectors of the structure. A constant volume with bounds on the design variables is used in conjunction with an optimality criterion approach. The method provides a general tool for solving complex design problems and generally leads to structures with better limit strength and stability. Many algorithms have been developed to improve the limit strength of structures. In most applications geometrically linear analysis is employed with the consequence that overall strength of the design is overestimated. Directly optimizing the limit load of the structure would require a full nonlinear analysis at each iteration which would be prohibitively expensive. The objective of this paper is to develop an algorithm that can improve the limit-load of geometrically nonlinear framed structures while avoiding the nonlinear analysis. One of the novelties of the new design methodology is its ability to efficiently model and design structures under multiple loading conditions. These loading conditions can be different factored loads or any kind of loads that can be applied to the structure simultaneously or independently. Attention is focused on optimal design of space framed structures. Three-dimensional design problems are more complicated to carry out, but they yield insight into real behavior of the structure and can help avoiding some of the problems that might appear in planar design procedure such as the need for out-of-plane buckling constraint. Although researchers in the field of structural engineering generally agree that optimum design of three-dimension building frames especially in the seismic regions would be beneficial, methods have been slow to emerge. Most of the research in this area has dealt with the optimization of truss and plane frame structures.

Pezeshk, Shahram↗

Optimal material selection using branch and bound techniques

A methodology for structural synthesis is presented in which the optimal material selection for the structural members is treated in terms of (0,1) variables. Structural member sizes and material selection variables are treated simultaneously as design variables. Optimization is carried out by generating and solving a sequence of explicit approximate problems using a branch and bound strategy. Intermediate design variables and intermediate response quantities are used to enhance the quality of the approximate design problems. Numerical results for example problems are presented to illustrate the efficiency of the design procedure set forth.

Sepulveda, A. E.↗

Investigation of Methods for the Structural Weight Analysis of a Mach 2.4 Axisymmetric Inlet

Structural design and analysis tools appropriate for estimating the structural weight of an axisymmetric inlet designed for Mach 2.4 cruise were evaluated. Little information regarding the inlet mechanical design is available in the preliminary design phase, so it is necessary to first develop a reasonable structural design before estimating the inlet weight. The Internally Pressurized Structure Synthesis and Optimization (IPSSO) program, employing an analytical approach, was chosen for evaluation due to its combined design and analysis capabilities. The inlet design produced by IPSSO was then analyzed using the NASTRAN finite element program. The finite element analysis was performed to help identify the limitations of the analytically based code as well as to evaluate NASTRAN for this application. Comparison between the IPSSO inlet weight and that of a similar inlet developed by the Boeing Commercial Airplane Group was also made. Program evaluation concluded that the combined use of IPSSO to create an initial design and NASTRAN to perform a numerical analysis would provide the capability to evaluate a limited number of inlet design The development of a new tool for the minimum weight design and analysis of inlet structures would be required for greater flexibility in evaluating inlet conceptual designs.

Nadell, Shari-Beth↗

Effect of processing on Polymer/Composite structure and properties

Advances in the vitality and economic health of the field of polymer forecasting are discussed. A consistent and rational point of view which considers processing as a participant in the underlying triad of relationships which comprise materials science and engineering is outlined. This triad includes processing as it influences material structure, and ultimately properties. Methods in processing structure properties, polymer science and engineering, polymer chemistry and synthesis, structure and modification and optimization through processing, and methods of melt flow modeling in processing structure property relations of polymer were developed. Mechanical properties of composites are considered, and biomedical materials research to include polymer processing effects are studied. An analysis of the design technology of advances graphite/epoxy composites is also reported.

Source record↗

Exact and explicit optimal solutions for trajectory planning and control of single-link flexible-joint manipulators

An optimal trajectory planning problem for a single-link, flexible joint manipulator is studied. A global feedback-linearization is first applied to formulate the nonlinear inequality-constrained optimization problem in a suitable way. Then, an exact and explicit structural formula for the optimal solution of the problem is derived and the solution is shown to be unique. It turns out that the optimal trajectory planning and control can be done off-line, so that the proposed method is applicable to both theoretical analysis and real time tele-robotics control engineering.

Chen, Guanrong↗

Structural Load Alleviation Applied to Next Generation Aircraft and Wind Turbines

Reducing the environmental impact of aviation is a goal of the Subsonic Fixed Wing Project under the Fundamental Aeronautics Program of NASAs Aeronautics Research Mission Directorate. Environmental impact of aviation is being addressed by novel aircraft configurations and materials that reduce aircraft weight and increase aerodynamic efficiency. NASA is developing tools to address the challenges of increased airframe flexibility created by wings constructed with reduced structural material and novel light-weight materials. This talk will present a framework and demonstration of a flight control system using optimal control allocation with structural load feedback and constraints to achieve safe aircraft operation. As wind turbines age, they become susceptible to many forms of blade degradation. Results will be presented on work in progress that uses adaptive contingency control for load mitigation in a wind turbine simulation with blade damage progression modeled.

adaptive control↗

The Influence of Local Geometric Effects on Mars Polar Processes

Using simple, qualitative heat balance models, this paper addresses textures and structures that will result from the evolution of volatile layers by accretion and by ablation. Such phenomena may have global implications that are not apparent when only flat or sloped surfaces are modeled. In general, structures such as mounds or depressions formed out of volatile materials will evolve in shape such that the growth or retreat of any particular surface will be maximized. It can be shown that the local radius of curvature is proportional to the growth or retreat rate. For example, icy surfaces will tend to form facets that face the dominant sun direction. Two such cases are evaluated: a) Features associated with condensation of volatiles, include cold-trapping and redistribution, such as the concentration of frost around the Viking 2 lander [1]. Here I will focus on textures that likely result from the formation of seasonal CO2 deposits. b) Features associated with sublimation of volatiles, such as those described by Ingersoll et. al. [2] result in textured surfaces that affect both the apparent emissivity and albedo. Similar calculations have been performed with respect to the "Swiss cheese" features on the South Polar Cap [3]. Here, I evaluate the likely sublimation rates from optimal ice scarp structures and their implications for the long-term evolution of the polar caps and formation of layered terrain.

Hecht, M. H.↗

Durable and High-Performance SOECs Based on Proton Conductors for Hydrogen Production

Proton-conducting solid oxide electrolysis cells (P-SOECs) are a promising technology for cost-effective and efficient production of green hydrogen. Breakthroughs in materials development, optimization of cell structure, and achievement of high performance and durability are essential to significantly increase the commercial competitiveness of these technologies. The main objective of this project is to gain scientific knowledge for the rational design, fabrication, and demonstration of a robust, highly efficient, and low-cost SOEC technology based on a proton-conducting electrolyte membrane for hydrogen production. We focused on better understanding the degradation mechanisms of proton-conducting electrolytes, air electrodes, and catalyst materials under electrolysis mode to develop an effective strategy for rationalizing new materials that are vital for enhancing cell performance and durability. The scope includes enhancing the performance and durability of the electrolyte and electrode materials under realistic operating conditions, developing highly active and robust catalysts to minimize electrode losses while improving tolerance to contaminant poisoning, revealing the mechanism of enhanced activity and stability of the catalyst, and understanding the underlying degradation mechanisms. In addition, various characterization techniques were employed to gain a fundamental understanding of the materials’ behavior and their impact on cell performance, providing vital information to guide materials discovery and cell design. After defect chemistry engineering, the optimized donor and acceptor co-doped electrolytes BaMo/W 0.03 Ce 0.71 Yb 0.26 O 3-δ (BM/W03) showed substantially improved chemical stability against high concentrations of CO 2 and H 2 O compared to the state-of-the-art electrolyte (BaZr 0.1 Ce 0.7 Y 0.1 Yb 0.1 O 3-δ , BZCYYb1711) while maintaining comparable ionic conductivity and ionic transference number. To bypass the inherent trade-off between conductivity and chemical stability, we fabricated a bi-layer electrolyte composed of BZCYYb1711 coated with a highly-stable thin layer of BaHf 0.83 Yb 0.17 O 3-δ (BHYb). This bi-layer electrolyte displayed excellent chemical stability against high concentration CO 2 ; there was no detectable formation of BaCO 3 after exposure to 97% CO 2 (with 3% H 2 O) at 500 °C for 1000 hours and the rate of degradation in resistance was about 0.4% per 1,000 hours (kh). In contrast, the same BZCYYb1711 electrolyte without a BHYb coating degraded significantly under the same testing conditions; the degradation rate was increased to 5.1%/kh. In addition, a triple conducting air electrode Ba 0.9 Pr 0.1 Hf 0.1 Y0.1Co 0.8 O 3-δ (BPHYC) was developed by heavily doping transition metal ions into a proton-conducting material. This air electrode material, composed of 3 distinct phases, exhibits superior electrocatalytic activity due to the synergistic effect from the three component phases. Moreover, an active and durable catalyst, La 2 Ni 0.5 Fe 0.5 O 4+δ (LNF), was developed, showing excellent catalytic activity and contaminant tolerance, with a degradation rate of only 0.49%/kh when exposed to high concentrations of steam and Cr. Finally, single cells were constructed from the best electrolytes, electrodes, and catalyst coatings developed in this project. These cells demonstrated superior high current density at a given cell voltage, high roundtrip efficiency, and remarkable durability (up to 1000 hours of operation).

08 HYDROGEN↗

Optimization Testbed Cometboards Extended into Stochastic Domain

COMparative Evaluation Testbed of Optimization and Analysis Routines for the Design of Structures (CometBoards) is a multidisciplinary design optimization software. It was originally developed for deterministic calculation. It has now been extended into the stochastic domain for structural design problems. For deterministic problems, CometBoards is introduced through its subproblem solution strategy as well as the approximation concept in optimization. In the stochastic domain, a design is formulated as a function of the risk or reliability. Optimum solution including the weight of a structure, is also obtained as a function of reliability. Weight versus reliability traced out an inverted-S-shaped graph. The center of the graph corresponded to 50 percent probability of success, or one failure in two samples. A heavy design with weight approaching infinity could be produced for a near-zero rate of failure that corresponded to unity for reliability. Weight can be reduced to a small value for the most failure-prone design with a compromised reliability approaching zero. The stochastic design optimization (SDO) capability for an industrial problem was obtained by combining three codes: MSC/Nastran code was the deterministic analysis tool, fast probabilistic integrator, or the FPI module of the NESSUS software, was the probabilistic calculator, and CometBoards became the optimizer. The SDO capability requires a finite element structural model, a material model, a load model, and a design model. The stochastic optimization concept is illustrated considering an academic example and a real-life airframe component made of metallic and composite materials.

Patnaik, Surya N.↗

Multidisciplinary aerospace design optimization: Survey of recent developments

The increasing complexity of engineering systems has sparked increasing interest in multidisciplinary optimization (MDO). This paper presents a survey of recent publications in the field of aerospace where interest in MDO has been particularly intense. The two main challenges of MDO are computational expense and organizational complexity. Accordingly the survey is focussed on various ways different researchers use to deal with these challenges. The survey is organized by a breakdown of MDO into its conceptual components. Accordingly, the survey includes sections on Mathematical Modeling, Design-oriented Analysis, Approximation Concepts, Optimization Procedures, System Sensitivity, and Human Interface. With the authors' main expertise being in the structures area, the bulk of the references focus on the interaction of the structures discipline with other disciplines. In particular, two sections at the end focus on two such interactions that have recently been pursued with a particular vigor: Simultaneous Optimization of Structures and Aerodynamics, and Simultaneous Optimization of Structures Combined With Active Control.

Sobieszczanski-Sobieski, Jaroslaw↗

Bulk‐Boundary Correspondence of Semimetal Ru 3 Sn 7 and Topological Surface States on Chemically Realistic Terminations

Ru 3 Sn 7 is experimentally demonstrated as an efficient catalyst, with potential utilization of topological surface states for hydrogen evolution reaction. Despite its promising catalytic performance, the topological nature of Ru 3 Sn 7 remains uncertain. Particularly, the bulk-boundary correspondence has not yet been established, hence hindering a rigorous justification of its topologically-protected surface states. In this work, the bulk topology of Ru 3 Sn 7 is detailed using first-principles calculations and the topological quantum chemistry formalism. Ru3Sn7 turns out to be an enforced semimetal possessing symmetry-protected crossings within a set of bands near the Fermi level, which are enforced and prescribed by the violations of symmetry-prescribed compatibility relations. Moreover, the surface states and the associated origin from the same set of entangled bands are identified, thereby establishing the bulk-boundary correspondence. To evaluate the effects of chemical modifications, the response of topological surface states to various surface terminations, stoichiometry, and oxidation is examined. The surface structures are globally optimized, and the phase diagrams for various experimental conditions are built. It is shown that, due to changes in the local chemical environment, the original surface states are significantly altered. Modified surface bands can be observed near the Fermi level on surface terminations that preserve the C 4v symmetry.

36 MATERIALS SCIENCE↗

Tailoring Binder Molecular Weight to Enhance Slurry-Cast NMC Cathodes for Sulfide Solid-State Batteries

We demonstrate for the first time the critical influence of binder molecular weight on the performance of slurry-cast lithium nickel manganese cobalt oxide (NMC) cathodes in sulfide-based all-solid-state batteries (SSBs). SSBs are increasingly recognized as a safer and potentially more efficient alternative to traditional Li-ion batteries, owing to the superior ionic conductivities and inherent safety features of sulfide solid electrolytes. However, the integration of high-voltage NMC cathodes with sheet-type sulfide solid electrolytes presents significant fabrication challenges. Our findings reveal that higher molecular weight binders not only enhance the discharge capacity and cycle life of these cathodes but also ensure robust adhesion and structural integrity. By optimizing binder molecular weights, we effectively shield the active materials from degradation and mechanical stress, significantly boosting the functionality and longevity of SSBs. These results underscore the paramount importance of binder properties in advancing the practical application of high-performance all-solid-state batteries.

25 ENERGY STORAGE↗

Tunable Crosslinked Ether Polymer Network Electrolytes for High‐Performance All‐Solid‐State Sodium Batteries

All-solid-state batteries (ASSBs) are critical for achieving high energy density and enhanced safety. Solid polymer electrolytes (SPEs) offer key advantages over other electrolytes, including improved safety, flexibility, and interfacial contact. Among the SPEs, ether-based polymers are widely studied due to their ease of processing and high ionic conductivity (σi) in the amorphous state. In this work, the introduction of poly(ethylene glycol) methyl ether methacrylate (PEGMEMA) into an SPE matrix composed of poly(ethylene glycol) diacrylate (PEGDA), poly(ethylene glycol) (PEG2k), and sodium bis(fluorosulfonyl)imide (NaFSI) salt is investigated to facilitate the formation of amorphous, high σ i SPEs through end-group engineering and polymer ratio optimization. PEGMEMA enhances structural integrity via crosslinking with PEGDA through its methacrylate group, while its methyl end group aids ion conduction. A 2:1:7 ratio of PEGDA:PEGMEMA:PEG2k exhibits a σi of 1.16 x 10 -4 S cm -1 and oxidative stability up to 4.4 V at 60 °C. A solid-state cell incorporating this SPE, a Na 2/3 Ni 1/3 Mn 2/3 O 2 (NM12) cathode, and a sodium-metal anode demonstrates excellent cycling stability, retaining over 80 % of its initial capacity for 150 cycles at 60 °C. The findings highlight the potential of end-group engineering in improving the electrochemical performance of SPEs.

25 ENERGY STORAGE↗