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Results for “Structural Optimization”

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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At least 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Exsolution of NiCo alloys over Ruddlesden-Popper perovskite for mild electrochemical synthesis of ammonia on protonic ceramic electrochemical cells

Ammonia synthesis from renewable energies on protonic ceramic electrochemical cells (PCECs) shows great potential. The primary challenges in ammonia synthesis on PCECs include sluggish catalytic activity, competition from the hydrogen evolution reaction, and unsatisfactory durability of the cathode, which is the active site of ammonia generation. Here, in this study, we report an elaborate design of the cathode with an intended formula of Pr 4 Ni 1.79 Co 1.2R u 0.01 O 10-δ , where NiCo alloy nanoparticles are exsolved from Ruddlesden-Popper perovskite substrates after the reduction in 5 % H 2 /Ar at 400 °C for 1 h, for electrocatalysis of the nitrogen reduction reaction to ammonia. The host material Pr 4 Ni 1.8 Co 1.2 O 10-δ with embeddable layered structure and stability was deliberately chosen to fix the Ru cation and maximize the catalytic activity of NiCo. Also, density functional theory calculations suggest that Ru doping provides an optimal balance between structural stability and redox activity, facilitating the controlled exsolution of NiCo nanoparticles and enhancing catalytic performance. As a result, the composite electrode with exsolved NiCo alloy and abundant oxygen vacancies on fuel-electrode-supported PCECs achieves a superior electrochemical activity towards ammonia synthesis: a peak ammonia formation rate of 27.84 μg h −1 cm −2 and excellent Faradaic efficiencies of 62.6 % at 350 °C.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Crystal structure prediction with host-guided inpainting generation and foundation potentials

Unconditional crystal structure generation with diffusion models faces challenges in identifying symmetric crystals as the unit cell size increases. Here, we present the crystal host-guided generation (CHGGen) framework to address this challenge through conditional generation using an inpainting method, which optimizes a fraction of atomic positions within a predefined and symmetrized host structure to improve the success rate for symmetric structure generation. By integrating inpainting structure generation with a foundation potential for structure optimization, we demonstrate the method on the ZnS–P 2 S 5 and Li–Si chemical systems, where the inpainting method generates a higher fraction of symmetric structures than unconditional generation. The practical significance of CHGGen extends to enabling the structural modification of crystal structures, particularly for systems with partial occupancy or intercalation chemistry. The inpainting method also allows for seamless integration with other generative models, providing a versatile framework for accelerating materials discovery.

Zhong, Peichen [University of California, Berkeley↗
DOE OSTI2022

Optimized low-depth quantum circuits for molecular electronic structure using a separable-pair approximation

We present a classically tractable model that leads to optimized low-depth quantum circuits leveraging separable-pair approximations. The obtained circuits are well suited as a baseline circuit for emerging quantum hardware and can, in the long term, provide significantly improved initial states for quantum algorithms. The associated wave functions can be represented with linear memory requirement, which allows classical optimization of the circuits and naturally defines a minimum benchmark for quantum algorithms. In this work we employ directly determined pair-natural orbitals within a basis-set-free approach. This leads to accurate representation of the one- and many-body parts for weakly correlated systems and we explicitly illustrate how the model can be integrated into other quantum algorithms for stronger correlated systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Dark-field X-ray microscopy with structured illumination for three-dimensional imaging

Dark-field X-ray microscopy is a lens-based technique that enables real-space imaging of heterogeneous micro- and meso-scale ordered materials. However, achieving accurate three-dimensional (3D) reconstruction often requires meticulous sample alignment or rastering, requiring complex rotational setups and extended acquisition times. To address these challenges, we introduce a structured illumination technique optimized for 3D imaging of ordered materials at sub-micrometer length scales. Our approach employs a coded aperture to spatially modulate the incident X-ray beam, enabling 3D structural reconstruction from images captured at various aperture positions. Unlike current 3D imaging approaches, which often rely on rotational or rastering methods, our technique uses scanning X-ray silhouettes of the coded aperture for depth resolution along the diffraction axis. This eliminates the need for sample rotation or rastering, resulting in a highly stable and efficient imaging modality. We validated the efficacy of this approach through experimental imaging of an isolated twin domain within a bulk single crystal of an iron pnictide using a dark-field X-ray microscope. This advancement aligns with the enhanced brightness upgrades of modern synchrotron radiation facilities, unlocking new possibilities for high-resolution imaging of ordered materials.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Elucidating metal–organic framework structures using synchrotron serial crystallography

Metal organic frameworks (MOFs) are porous crystalline materials that display a wide variety of physical and chemical properties. Their single crystal structure determination is often challenging because in most cases micro- or nano-sized crystals spontaneously form upon MOF synthesis, which cannot be recrystallized. The production of larger single crystals for structure determination involves optimizing, and thus modifying, the conditions of synthesis, in which success cannot be guaranteed. Failure to produce crystals suitable for single-crystal X-ray diffraction leaves the 3D structure of the MOF compound unknown, and scientists must resort to more challenging structure solution methods based on X-ray powder or electron diffraction data. These laborious tasks can be avoided by using serial crystallography techniques which merge data collected on many micro-crystals. Here, we report the application of three synchrotron serial crystallography methods. We call these “mesh”, “grid” and “mesh&collect” scans. “Still” images (no rotation) are collected in the mesh scan approach, whereas small rotational wedges are collected in the grid scan method. The third protocol, mesh&collect, combines the acquisition of still images and rotational wedges. Using these means, we determine the ab initio structure of benchmark MOFs, MIL-100(Fe) and ZIF-8, that differ largely in unit cell size. These methods are expected to be widely applicable and facilitate structure determination of many MOF microcrystalline systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

PARMOO

ParMOO is a Python library for solving multiobjective simulation optimization problems, while exploiting problem structure. ParMOO stands for "parallel multiobjective optimization".

WILD, STEFAN↗
NASA NTRS1992

New approach to the design of Schottky barrier diodes for THz mixers

Near-ideal GaAs Schottky barrier diodes especially designed for mixing applications in the THz frequency range are presented. A diode fabrication process for submicron diodes with near-ideal electrical and noise characteristics is described. This process is based on the electrolytic pulse etching of GaAs in combination with an in-situ platinum plating for the formation of the Schottky contacts. Schottky barrier diodes with a diameter of 1 micron fabricated by the process have already shown excellent results in a 650 GHz waveguide mixer at room temperature. A conversion loss of 7.5 dB and a mixer noise temperature of less than 2000 K have been obtained at an intermediate frequency of 4 GHz. The optimization of the diode structure and the technology was possible due to the development of a generalized Schottky barrier diode model which is valid also at high current densities. The common diode design and optimization is discussed on the basis of the classical theory. However, the conventional fomulas are valid only in a limited forward bias range corresponding to currents much smaller than the operating currents under submillimeter mixing conditions. The generalized new model takes into account not only the phenomena occurring at the junction such as current dependent recombination and drift/diffusion velocities, but also mobility and electron temperature variations in the undepleted epi-layer. Calculated diode I/V and noise characteristics are in excellent agreement with the measured values. Thus, the model offers the possibility of optimizing the diode structure and predicting the diode performance under mixing conditions at THz frequencies.

Jelenski, A.↗
NASA NTRS2018

NASA Additive Manufacturing Initiatives for Deep Space Human Exploration

Additive Manufacturing (AM) is being infused into aerospace industries at an accelerated pace. Reasons for this rapid adoption include: (1) Innovation Capability e.g. design features such as topology optimization, integrated fluid passages, and mesh structures; (2) Rapid Development and Optimization - ability to quickly iterate the design, development, and test cycle; (3) Affordability - reductions in part counts, cost, and schedule. NASA's Marshall Space Flight Center (MSFC) has taken a leadership role in application of AM technologies for deep space human exploration, leading the Agency's In Space Manufacturing (ISM) initiative and the application of AM for a broad variety of space propulsion systems. MSFC has championed the development of ISM capabilities since our first reduced-gravity aircraft experiment flew in 1999. Partnering with Made In Space, MSFC placed the first 3D Printer on ISS in 2014 and the second generation printer, the Additive Manufacturing Facility, in 2016. The next ISS technology demonstration will be the Refabricator, a recycler/basic printer scheduled to launch in late Fall 2018. Ground-based development is progressing in common use materials, metals 3D printing, printed electronics, and the new cornerstone of ISM, the FabLab. The latest developments in each area will be described. An overview of NASA's In Space Robotic Manufacturing and Assembly (IRMA) ground-based risk reduction projects will also be presented. MSFC has aggressively incorporated AM capabilities for design and development of space propulsion components. The capabilities have been rapidly matured and extensively exercised to produce and hot-fire test the Additive Manufacturing Demonstrator Engine, an in-space class prototype engine. This experience base has been extended to support Aerojet Rocketdyne in the application of AM to the RS-25, the Space Launch System Core Stage engine, and to small propulsion systems and thrusters for small satellites and cubesats. The latest developments will be described. In responding to a request from NASA's Commercial Crew Program for a consistent methodology for evaluation of AM processes and parts, MSFC began development of a draft standard for AM space flight hardware in late 2014. The draft was broadly disseminated for comments in mid-2015, and subsequently revised into two documents, a standard and a specification for AM space flight hardware, which were formally released by MSFC in October 2017. An overview of the key elements of these documents will be presented.

Clinton, Raymond↗
NASA NTRS1998

HOTCFGM-1D: A Coupled Higher-Order Theory for Cylindrical Structural Components with Through-Thickness Functionally Graded Microstructures

The objective of this three-year project was to develop and deliver to NASA Lewis one-dimensional and two-dimensional higher-order theories, and related computer codes, for the analysis, optimization and design of cylindrical functionally graded materials/structural components for use in advanced aircraft engines (e.g., combustor linings, rotor disks, heat shields, blisk blades). To satisfy this objective, a quasi one-dimensional version of the higher-order theory, HOTCFGM-1D, and four computer codes based on this theory, for the analysis, design and optimization of cylindrical structural components functionally graded in the radial direction were developed. The theory is applicable to thin multi-phased composite shell/cylinders subjected to macroscopically axisymmetric thermomechanical and inertial loading applied uniformly along the axial direction such that the overall deformation is characterized by a constant average axial strain. The reinforcement phases are uniformly distributed in the axial and circumferential directions, and arbitrarily distributed in the radial direction, thereby allowing functional grading of the internal reinforcement in this direction.

Pindera, Marek-Jerzy↗
NASA NTRS1985

Large scale structural synthesis

A general purpose optimization program is coupled to a large scale finite element program to provide an efficient tool for structural synthesis. The resulting interface program may be used to design structures for minimum weight, subject to constraints on stress, displacement, and vibration frequencies. A variety of state-of-the-art techniques are employed, including design variable linking, constraint deletion, reciprocal variables, and formal approximations. The capability is demonstrated with the design of a gear housing using 30 design variables and over 5000 nonlinear inequality constraints. The finite element model consists of over 1600 elements and 7000 displacement degrees of freedom. The design required six detailed finite element analyses and approximately one hour on a Cray-1s supercomputer. It is concluded that structures of practical size and complexity can be efficiently designed using numerical optimization.

Vanderplaats, G. N.↗
NASA NTRS1990

Multi-disciplinary optimization of aeroservoelastic systems

Efficient analytical and computational tools for simultaneous optimal design of the structural and control components of aeroservoelastic systems are presented. The optimization objective is to achieve aircraft performance requirements and sufficient flutter and control stability margins with a minimal weight penalty and without violating the design constraints. Analytical sensitivity derivatives facilitate an efficient optimization process which allows a relatively large number of design variables. Standard finite element and unsteady aerodynamic routines are used to construct a modal data base. Minimum State aerodynamic approximations and dynamic residualization methods are used to construct a high accuracy, low order aeroservoelastic model. Sensitivity derivatives of flutter dynamic pressure, control stability margins and control effectiveness with respect to structural and control design variables are presented. The performance requirements are utilized by equality constraints which affect the sensitivity derivatives. A gradient-based optimization algorithm is used to minimize an overall cost function. A realistic numerical example of a composite wing with four controls is used to demonstrate the modeling technique, the optimization process, and their accuracy and efficiency.

Karpel, Mordechay↗
NASA NTRS1992

Multidisciplinary optimization of aeroservoelastic systems using reduced-size models

Efficient analytical and computational tools for simultaneous optimal design of the structural and control components of aeroservoelastic systems are presented. The optimization objective is to achieve aircraft performance requirements and sufficient flutter and control stability margins with a minimal weight penalty and without violating the design constraints. Analytical sensitivity derivatives facilitate an efficient optimization process which allows a relatively large number of design variables. Standard finite element and unsteady aerodynamic routines are used to construct a modal data base. Minimum State aerodynamic approximations and dynamic residualization methods are used to construct a high accuracy, low order aeroservoelastic model. Sensitivity derivatives of flutter dynamic pressure, control stability margins and control effectiveness with respect to structural and control design variables are presented. The performance requirements are utilized by equality constraints which affect the sensitivity derivatives. A gradient-based optimization algorithm is used to minimize an overall cost function. A realistic numerical example of a composite wing with four controls is used to demonstrate the modeling technique, the optimization process, and their accuracy and efficiency.

Karpel, Mordechay↗
DOE OSTI2021

Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: A Comparison Between Energy - and Variance-based Approaches

An efficient implementation of geometrical derivatives at the Hartree–Fock (HF) and current-density functional theory (CDFT) levels is presented for the study of molecular structure in strong magnetic fields. The required integral derivatives are constructed using a hybrid McMurchie–Davidson and Rys quadrature approach, which combines the amenability of the former to the evaluation of derivative integrals with the efficiency of the latter for basis sets with high angular momentum. In addition to its application to evaluating derivatives of four-center integrals, this approach is also applied to gradients using the resolution-of-the-identity approximation, enabling efficient optimization of molecular structure for many-electron systems under a strong magnetic field. The CDFT contributions have been implemented for a wide range of density functionals up to and including the meta-GGA level with current-density dependent contributions and (range-separated) hybrids for the first time. Illustrative applications are presented to the OH and benzene molecules, revealing the rich and complex chemistry induced by the presence of an external magnetic field. Challenges for geometry optimization in strong fields are highlighted, along with the requirement for careful analysis of the resulting electronic structure at each stationary point. The importance of correlation effects is examined by comparison of results at the HF and CDFT levels. The present implementation of molecular gradients at the CDFT level provides a cost-effective approach to the study of molecular structure under strong magnetic fields, opening up many new possibilities for the study of chemistry in this regime.

Comparison↗
DOE OSTI2025

Heterovalent Substitution of K 2 SrP 2 O 7 :Cr 3+ to Achieve Anti-Thermal-Quenching Broadband Near-Infrared Luminescence

Broadband near-infrared (NIR) light sources based on phosphor-converted light-emitting diodes are highly desirable for biochemical analysis and medical diagnosis applications. However, thermal quenching remains a demanding challenge for developing efficient NIR phosphors. Herein, we report the enhancement of both quantum efficiency and thermal stability in Cr 3+ -activated K 2 SrP 2 O 7 phosphors through a heterovalent substitution strategy by replacing Sr 2+ with Al 3+ in K 2 Sr 1–x Al x P 2 O 7 (0.05 ≤ x ≤ 0.2) to obtain optimized broadband NIR emission. Structural modulation via Al 3+ substitution leads to the optimized composition, K 2 Sr 0.88 Al 0.1 P 2 O 7 :0.02Cr 3+ , which emits across a broad NIR range of 650–1100 nm peaking at 807 nm with a full width at half-maximum of ∼130 nm under 448 nm excitation. Remarkably, its emission intensity at 150 °C remains 120% of the initial value at room temperature, demonstrating a rare antithermal-quenching behavior. Temperature-dependent XRD studies further reveal that Al 3+ substitution effectively suppresses lattice expansion at elevated temperatures, indicating enhanced lattice stability under thermal excitation. Detailed structural and spectral analyses show that the substitution enhances local site symmetry, reduces electron–phonon coupling, increases thermally induced absorption probability, and fortifies energetic barriers against nonradiative transitions. These synergistic effects collectively endow this NIR phosphor with a superior thermal stability. Furthermore, NIR light-emitting diodes fabricated with this phosphor exhibit strong potential for applications in information identification, nondestructive detection, and night vision technologies. This study demonstrates a local structure engineering strategy for designing thermally robust Cr 3+ -activated NIR phosphors, offering valuable insights into material discovery and NIR spectroscopy device development.

Cr3+↗
DOE OSTI2019

A dual mesh method with adaptivity for stress-constrained topology optimization

This paper is concerned with the topological optimization of elastic structures, with the goal of minimizing the compliance and/or mass of the structure, subject to a stress constraint. It is well known that depending upon the geometry and the loading conditions, the stress field can exhibit singularities, if these singularities are not adequately resolved, the topological optimization process will be ineffective. For computational efficiency, adaptive mesh refinement is required to adequately resolve the stress field. This poses a challenge for the traditional Solid Isotropic Material with Penalization (SIMP) method that employs a one-to-one correspondence between the finite element mesh and the optimization design variables because as the mesh is refined, the optimization process must somehow be re-started with a new set of design variables. The proposed solution here is a dual mesh approach, one finite element mesh defines the material distribution, a second finite element mesh is used for the computation of the displacement and stress fields. This allows for stress-based adaptive mesh refinement without modifying the definition of the optimization design variables. A second benefit of this dual mesh approach is that there is no need to apply a filter to the design variables to enforce a length scale, instead the length scale is determined by the design mesh. This reduces the number of design variables and allows the designer to apply spatially varying length scale if desired. The efficacy of this dual mesh approach is established via several stress-constrained topology optimization problems.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Design Optimization and Residual Strength Assessment of a Cylindrical Composite Shell Structure

A summary of research conducted during the specified period is presented. The research objectives included the investigation of an efficient technique for the design optimization and residual strength assessment of a semi-monocoque cylindrical shell structure made of composite materials. The response surface methodology is used in modeling the buckling response of individual skin panels under the combined axial compression and shear loading. These models are inserted into the MSC/NASTRAN code for design optimization of the cylindrical structure under a combined bending-torsion loading condition. The comparison between the monolithic and sandwich skin design cases indicated a 35% weight saving in using sandwich skin panels. In addition, the residual strength of the optimum design was obtained by identifying the most critical region of the structure and introducing a damage in the form of skin-stringer and skin-stringer-frame detachment. The comparison between the two skin design concepts indicated that the sandwich skin design is capable of retaining a higher residual strength than its monolithic counterpart. The results of this investigation are presented and discussed in this report.

Rais-Rohani, Masoud↗
DOE OSTI2017

Modular Design of Advanced Catalytic Materials Using Hybrid Organic-Inorganic Raspberry Particles

Catalysis is one of the most sophisticated areas of materials research that encompasses a diverse set of materials and phenomena occurring on multiple length and time scales. Designing catalysts that can be broadly applied toward global energy and environmental challenges requires the development of universal frameworks for complex catalytic systems through rational and independent (or quasi-independent) optimization of multiple structural and compositional features. Toward addressing this goal, a modular platform is presented in which sacrificial organic colloids bearing catalytic nanoparticles on their surfaces self-assemble with matrix precursors, simultaneously structuring the resulting porous networks and fine-tuning the locations of catalyst particles. This strategy allows combinatorial variations of the material building blocks and their organization, in turn providing numerous degrees of freedom for optimizing the material's functional properties, from the nanoscale to the macroscale. The platform enables systematic studies and rational design of efficient and robust systems for a wide range of catalytic and photocatalytic reactions, as well as their integration into industrial and other real-life environments.

36 MATERIALS SCIENCE↗