2D Phase Formation on 3D Perovskite: Insights from Molecular Stiffness
Not Available
2D/3D perovskites↗
SEARCH · Engineering Papers
Results for “3D Materials Science”
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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Formation of Linear Plasmonic Heterotrimers Using Nanoparticle Docking to DNA Origami Cages
The fabrication of complex assemblies with interesting collective properties from plasmonic nanoparticles (NPs) is often challenging. While DNA-directed self-assembly has emerged as one of the most promising approaches to forming such complex assemblies, the resulting structures tend to have large variability in gap sizes and shapes, as the DNA strands used to organize these particles are flexible, and the polydispersity of the NPs leads to variability in these critical structural features. Here, we use a new strategy termed docking to DNA origami cages (D-DOC) to organize spherical NPs into a linear heterotrimer with a precisely defined geometrical arrangement. Instead of binding NPs to the exterior of the DNA templates, D-DOC binds the NPs to either the interior or the opening of a 3D cage, which significantly reduces the variability of critical structural features by incorporating multiple diametrically arranged capture strands to tether NPs. Additionally, such a spatial arrangement of the capture strand can work synergistically with shape complementarity to achieve tighter confinement. To assemble NPs via D-DOC, we developed a multistep assembly process that first encapsulates an NP inside a cage and then binds two other NPs to the openings. Microscopic characterization shows low variability in the bond angles and gap sizes. Both UV–vis absorption and surface-enhanced Raman scattering (SERS) measurements showed strong plasmonic coupling that aligned with predictions by electrodynamic simulations, further confirming the precision of the assembly. These results suggest D-DOC could open new opportunities in biomolecular sensing, SERS and fluorescence spectroscopies, and energy harvesting through the self-assembly of NPs into more complex 3D assemblies.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Osiris-REx Spacecraft Current Status and Forward Plans
The NASA New Frontiers OSIRIS-REx spacecraft executed a flawless launch on September 8, 2016 to begin its 23-month journey to near-Earth asteroid (101955). The primary objective of the OSIRIS-REx mission is to collect and return to Earth a pristine sample of regolith from the asteroid surface. The sampling event will occur after a two-year period of remote sensing that will ensure a high probability of successful sampling of a region on the asteroid surface having high science value and within well-defined geological context. The OSIRIS-REx instrument payload includes three high-resolution cameras (OCAMS), a visible and near-infrared spectrometer (OVIRS), a thermal imaging spectrometer (OTES), an X-ray imaging spectrometer (REXIS), and a laser altimeter (OLA). As the spacecraft follows its nominal outbound-cruise trajectory, the propulsion, power, communications, and science instruments have undergone basic functional tests, with no major issues. Outbound cruise science investigations include a search for Earth Trojan asteroids as the spacecraft approaches the Sun-Earth L4 Lagrangian point in February 2017. Additional instrument checkouts and calibrations will be carried out during the Earth gravity assist maneuver in September 2017. During the Earth-moon flyby, visual and spectral images will be acquired to validate instrument command sequences planned for Bennu remote sensing. The asteroid Bennu remote sensing campaign will yield high resolution maps of the temperature and thermal inertia, distributions of major minerals and concentrations of organic matter across the asteroid surface. A high resolution 3d shape model including local surface slopes and a high-resolution gravity field will also be determined. Together, these data will be used to generate four separate maps that will be used to select the sampling site(s). The Safety map will identify hazardous and safe operational regions on the asteroid surface. The Deliverability map will quantify the accuracy with which the navigation team can deliver the spacecraft to and from specific sites on the asteroid surface. The Sampleability map quantifies the regolith properties, providing an estimation of how much material would be sampled at different points on the surface. The final Science Value map synthesizes the chemical, mineralogical, and geological, observations to identify the areas of the asteroid surface with the highest science value. Here, priority is given to organic, water-rich regions that have been minimally altered by surface processes. Asteroid surface samples will be acquired with a touch-and-go sample acquisition system (TAGSAM) that uses high purity pressurized N2 gas to mobilize regolith into a stainless steel canister. Although the mission requirement is to collect at least 60 g of material, tests of the TAGSAM routinely exceeded 300 g of simulant in micro-gravity tests. After acquiring the sample, the spacecraft will depart Bennu in 2021 to begin its return journey, with the sample return capsule landing at the Utah Test and Training Range on September 23, 2023. The OSIRIS-REx science team will carry out a series of detailed chemical, mineralogical, isotopic, and spectral studies that will be used to determine the origin and history of Bennu and to relate high spatial resolution sample studies to the global geological context from remote sensing. The outline of the sample analysis plan is described in a companion abstract.
Messenger, Scott↗
Design and predict tetragonal van der Waals layered quantum materials of MPd5I2 (M=Ga, In and 3d transition metals)
Not Available
36 MATERIALS SCIENCE↗
Phase-field model of alloy solidification far from chemical equilibrium at the solid-liquid interface
We further develop a recently introduced phase-field model of far-from-equilibrium alloy solidification under additive manufacturing conditions [K. Ji et al., Phys. Rev. Lett. 130, 026203 (2023)]. This model utilizes enhanced solute diffusivity within the spatially diffuse interface region to quantitatively capture solute trapping with a larger interface width, thereby making simulations on experimentally relevant length and timescales computationally feasible. The main developments presented here include testing the robustness of different variational formulations, extending the model to concentrated alloys by incorporating solid and liquid free energies from thermodynamic databases, as illustrated for hypoeutectic Al-Ag alloys with CALPHAD, extending convergence tests as a function of interface width to 3D, and carrying out simulations in both 2D and 3D to examine existing theories of microstructure development. Our results indicate that the simplest variational formulation that interpolates the bulk free-energy density between its solid and liquid forms is the most robust. Remarkably, for hypoeutectic Al-Ag alloys, this formulation yields a high-velocity nonequilibrium phase diagram that is independent of interface width, thereby demonstrating that the framework of enhanced solute diffusivity can be nontrivially extended to concentrated alloys. Other variational formulations have restricted ranges of materials or processing parameters that can be reliably modeled. We use 2D simulations to construct high-velocity microstructure selection maps for dilute Al-Cu alloys. The results validate the important role of latent heat rejection at the interface and extend the limited predictions of linear stability analysis [A. Karma and A. Sarkissian, Phys. Rev. E 47, 513 (1993)] and sharp-interface 1D simulations to fully nonlinear regimes. Furthermore, 3D simulations, carried out using a computationally tractable axisymmetric cellular/dendritic interface shape, demonstrate a good convergence similar to that observed in 2D as a function of interface width. Full 3D simulations, in turn, reveal that the standard theory of absolute stability is a good predictor of the upper critical velocity beyond which steady-state growth becomes unstable, despite the different morphological manifestations of this instability in 2D and 3D.
36 MATERIALS SCIENCE↗
3D oxygen vacancy distribution and defect-property relations in an oxide heterostructure
Oxide heterostructures exhibit a vast variety of unique physical properties. Examples are unconventional superconductivity in layered nickelates and topological polar order in (PbTiO 3 ) n /(SrTiO 3 ) n superlattices. Although it is clear that variations in oxygen content are crucial for the electronic correlation phenomena in oxides, it remains a major challenge to quantify their impact. Here, we measure the chemical composition in multiferroic (LuFeO 3 ) 9 /(LuFe 2 O 4 ) 1 superlattices, mapping correlations between the distribution of oxygen vacancies and the electric and magnetic properties. Using atom probe tomography, we observe oxygen vacancies arranging in a layered three-dimensional structure with a local density on the order of 10 14 cm -2 , congruent with the formula-unit-thick ferrimagnetic LuFe 2 O 4 layers. The vacancy order is promoted by the locally reduced formation energy and plays a key role in stabilizing the ferroelectric domains and ferrimagnetism in the LuFeO 3 and LuFe 2 O 4 layers, respectively. The results demonstrate pronounced interactions between oxygen vacancies and the multiferroic order in this system and establish an approach for quantifying the oxygen defects with atomic-scale precision in 3D, giving new opportunities for deterministic defect-enabled property control in oxide heterostructures.
36 MATERIALS SCIENCE↗
Revisiting of Multiscale Static Analysis of Notched Laminates Using the Generalized Method of Cells
Composite material systems generally exhibit a range of behavior on different length scales (from constituent level to macro); therefore, a multiscale framework is beneficial for the design and engineering of these material systems. The complex nature of the observed composite failure during experiments suggests the need for a three-dimensional (3D) multiscale model to attain a reliable prediction. However, the size of a multiscale three-dimensional finite element model can become prohibitively large and computationally costly. Two-dimensional (2D) models are preferred due to computational efficiency, especially if many different configurations have to be analyzed for an in-depth damage tolerance and durability design study. In this study, various 2D and 3D multiscale analyses will be employed to conduct a detailed investigation into the tensile failure of a given multidirectional, notched carbon fiber reinforced polymer laminate. Threedimensional finite element analysis is typically considered more accurate than a 2D finite element model, as compared with experiments. Nevertheless, in the absence of adequate mesh refinement, large differences may be observed between a 2D and 3D analysis, especially for a shear-dominated layup. This observed difference has not been widely addressed in previous literature and is the main focus of this paper.
Materials Engineering↗
Self-Driving Microscopy for AI/ML-Enabled Physics Discovery and Materials Optimization
Materials are the bedrock of economy and foundation for all real-world technologies. The viability of space travel, grid energy storage, solar to fuels conversion, methane removal, and photovoltaic energy solutions hinge on the discovery and optimization of novel materials and rapid scaling toward manufacturing. The last 20 years have seen an exponential growth in the theoretical predictive capability for crystalline materials and small molecules. However, it is only in the last five years that we have seen the rapid expansion of high-throughput synthesis enabled by laboratory robotics and microfluidics, as well as a resurgence of combinatorial synthesis (Abolhasani and Kumacheva 2023; Epps and Abolhasani 2021; Jiang et al. 2022; Rajan 2008; Soldatov et al. 2021; Szymanski et al. 2023). Combinatorial synthesis, microfluidics, and ultimately dip-pen megalibraries have demonstrated the ability to “write” multicomponent nanomaterials at high throughput scale, generating millions of material examples in the 3D, 4D, and 5D composition spaces (Chen et al. 2016, 2019; Jibril et al. 2022).
36 MATERIALS SCIENCE↗
Building a Robust Commercial Microgravity Economy in Earth's Orbit: Economic Readiness Considerations
The reduced gravity environment of space provides a unique opportunity to further our understanding of various materials phenomena involving the molten, fluidic and gaseous states as well as life science applications where, contrary to earlier beliefs, microgravity induces changes in single cells and simple organisms; not only in large organisms with a complex overall response to gravity (or lack thereof). The potential breadth of commercial opportunities in microgravity thus spans over many verticals of the private sector with applications ranging from fiber optics, high-resolution crystals, microencapsulation, 3D organs to perfume and color dyes. Overall, products manufactured in microgravity hold the promise to have key properties surpassing their best terrestrial counterparts. Commercialization, also known as taking a new technology to market, is a journey in itself where the business, economic, market and technological components must align to generate a successful outcome. A business perspective is very different than technology maturation. In order for a technology to be ready for commercialization, it must not only be mature, but it must also have a compelling business case, and the means to scale up production must be identified and practical. Creating a robust economy in Earths orbit (Fig 1) is especially challenging because of the complexity (high risks, lack of standardization) involved in predicting future growth. This complexity can easily overwhelm the fact that many of the products have an attractive touch of space which aids with branding and marketing.This paper reviews the types of added value that can be extracted from space, with an emphasis on the microgravity environment. In addition, lessons learned from past commercialization efforts will be reviewed. While past efforts have yielded some point successes, they have as a whole failed to precipitate a sustainable LEO based market
Cozmuta, Ioana↗
Economic Readiness Level Considerations for a Robust LEO Economy
The reduced gravity environment of space provides a unique opportunity to further our understanding of various materials phenomena involving the molten, fluidic and gaseous states as well as life science applications where, contrary to earlier beliefs, microgravity induces changes in single cells and simple organisms; not only in large organisms with a complex overall response to gravity (or lack thereof). The potential breadth of commercial opportunities in microgravity thus spans over many verticals of the private sector with applications ranging from fiber optics, high-resolution crystals, microencapsulation, 3D organs to perfume and color dyes. Overall, products manufactured in microgravity hold the promise to have key properties surpassing their best terrestrial counterparts. Commercialization, also known as taking a new technology to market, is a journey in itself where the business, economic, market and technological components must align to generate a successful outcome. A business perspective is very different than technology maturation, which can be measured with the usual Technology Readiness Level (TRL) approach. In order for a technology to be ready for commercialization, it must not only be mature (high TRL), but it must also have a compelling business case, and the means to scale up production must be identified and practical. Creating a sustainable economy in an emerging market such as microgravity is especially challenging because of the complexity (high risks, lack of standardization) involved in predicting future growth. This complexity can easily overwhelm the fact that many of the products have an attractive touch of space which aids with branding and marketing.This paper builds upon the concept of the verticals of microgravity, capturing not only new lines of investigations but also promising killer apps originating from microgravity to discuss and define the notion of Economic Readiness Level (ERL). To advance in ERL, the technology itself may not necessarily need to mature at all, but the understanding of its economic potential does. Building upon ERL, a model that ultimately leads to the creation of pathways for infusion of private capital and a sustainable commercial microgravity LEO-Earth economy will be discussed.
Cozmuta, Ioana↗
EvoDiffMol: evolutionary diffusion framework for 3D molecular design with optimized properties
Designing molecules with specific target properties remains a fundamental challenge in computational chemistry. While existing approaches show promise, most rely on simplified representations like SMILES strings or 2D graphs that lack essential three-dimensional geometric information. We present EvoDiffMol, a computational framework that integrates evolutionary algorithms with three-dimensional diffusion models for property-driven molecular generation. The method operates through adaptive evolutionary optimization, where population-based selection guides the generation process toward desired property landscapes. EvoDiffMol supports both unconstrained molecular design and scaffold-constrained generation that preserves fixed substructures while optimizing complementary regions. Comprehensive evaluation demonstrates exceptional performance, achieving the highest drug-likeness score (0.94) among all compared state-of-the-art methods while maintaining excellent validity, uniqueness, and novelty. Beyond single property optimization, the framework demonstrates flexible multi-property optimization capabilities, simultaneously controlling multiple molecular descriptors including synthetic accessibility, lipophilicity, topological polar surface area, and clinically relevant ADMET properties such as cardiotoxicity (hERG) and intestinal permeability (Caco-2). This adaptability spans from simple descriptors to practical pharmaceutical endpoints without requiring complete model retraining. The framework achieves precise control over target property values, generating molecules with properties closely matching specified targets for both single and multiple descriptors. Scaffold-constrained experiments preserve fixed molecular cores while maintaining effective property optimization. The three-dimensional representation offers advantages in maintaining structural validity during iterative optimization, with potential for geometry-aware applications in materials science and drug discovery.
3D molecular generation↗
Simple self-consistent method for excited states in density functional theory to characterize defect-derived behavior in wide-band-gap-based microelectronic materials
This final report summarizes the results of the Laboratory Direct Research and Development (LDRD) Project Number 229740. Wide band gap semiconductors such as gallium nitride (GaN) have features highly desirable for multiple mission electronic applications. Realization of their potential requires atomic-scale understanding of electronic behavior. The principal experimental tools for electronically probing defects in GaN are chemically undifferentiating and lack a practical theoretical counterpart needed to identify and characterize specific defects. This project investigated whether a simple idea for modeling defect excited states and their associated photoluminescence (PL) energies is viable, as a path to accelerate the understanding of defect behavior and gain valuable insights into engineering new electronic materials and devices. The research implemented a non-self-consistent total-energy evaluation of a Koopmans-type estimation of an excited electronic state energy in density functional theory (DFT) calculations, and proceeded to design, implement, and assess a self-consistent method for computing excited states based upon an OCcupation-Constrained-DFT (occ-DFT). The occ-DFT was verified in test calculations of defect excited states and validated against well-characterized PL data for 3d transition metal defects in GaN. The method proved stable and robust in computing excited states and gave accurate predictions compared to experimental PL data. The combined ground state/excited-state capability proved capable of chemically differentiating defect species in GaN. In application to 3d dopants in GaN, we reinterpreted extensive experimental literature, proposed new defects as prospective candidates for use in quantum information applications, and outlined design strategies to create and exploit these potentially useful functional defects in GaN.
36 MATERIALS SCIENCE↗
Task 1.6 – Three-Dimensional Printing of All-Solid-State Lithium Batteries: FY25 Q4 Quarterly Report on 3D Printing of Solid State Lithium Batteries
The project has two primary objectives: (1) down select three-dimensional (3D) printing and post-processing approaches for solid-state electrolyte (SSE) / cathode integration, and (2) understand battery failure mechanisms via ex situ and in situ characterization.
25 ENERGY STORAGE↗
Machine learning-assisted 3D printing of thermoelectric materials of ultrahigh performances at room temperature
Optimizedviamachine learning, extrusion printed thermoelectric materials (BiSbTe) achieve an ultrahighzTof 1.3 at room temperature.
Chemistry↗
Development of a Novel DIW-PuSL Printer: The xPuSL Project
During my internship at Lawrence Livermore National Laboratory, I contributed to the xPuSL project. The xPuSL project aimed to revolutionize multi-material 3D printing by combining DIW and PuSL techniques to produce complex geometries with functional materials. My role encompassed process engineering, control systems, experimentation, and CAD design, leading to a streamlined workflow from CAD models to xPuSL prints.
36 MATERIALS SCIENCE↗
Uncovering grain and subgrain microstructure at the scale of additive manufacturing melt tracks with a scalable cellular automaton solidification model
Metal additive manufacturing, characterized by rapid solidification, yields refined grains with a distinctive cellular subgrain microstructure that plays a pivotal role in determining material properties. Due to the significant computational expense demanded to simulate the required physics with submicron spatial resolution, their numerical simulations have been limited to proof-of-concept studies to either 2D or small subregions of a melt pool. In this study, an open-source, scalable, solidification code, muMatScale, based on the cellular automaton method, has been developed to predict the grain and the underlying subgrain microstructure over an entire melt pool. The model incorporates flexible parallelization schemes, utilizing MPI and OpenMP GPU Offloading, in addition to appropriate multi-physics specific to non-equilibrium rapid solidification in AM. The impact of nucleation parameters on grain microstructures was investigated with a focus on grain size variations and morphology transitions. With selected nucleation parameters, the simulation predicted the grain size, subgrain morphology, crystallographic orientation, and microsegregation aligned with experimental measurements. The model demonstrates that epitaxial grain growth is a dominant factor at the melt pool boundary, influencing grain size variation under different grain sizes in the build plate while maintaining consistent primary dendrite arm spacing under identical thermal conditions. Here, the highly efficient numerical model enables large-scale simulations with a spatial resolution of 100 nm or less, unveiling unprecedented insights into thermal and solutal diffusion driven grain growth, and the subgrains with microsegregation within grains in 3D across scales. muMatScale will enable the linking of submicron length-scale microstructure to part-level material behavior by investigating fundamental solidification problems at the intercellular scale in many-track and many-layer builds.
36 MATERIALS SCIENCE↗
Design, characterization and shape recovery behavior of 3D/4D printed shape memory polymers (SMPs)
Shape memory polymers (SMPs) represent a paradigm shift in material science, uniquely capable of undergoing reversible shape transformations triggered by external stimuli, positioning them as pivotal in developing next-generation biomedical devices, aerospace components, and adaptive structures. Extensive research has been done on SMPs with a major focus on high-temperature programming methods, which can limit energy efficiency and applicability with temperature-sensitive materials. Additionally, while various SMP blends have demonstrated great potential, limited work has been done on the suitability for 3D printing these materials, particularly under high-strain and ambient temperature programming conditions. In this study, a three-component optimized SMP composition was evaluated by 3D printing via the Material Extrusion (MEX) technique and investigating its ambient temperature-programming behavior at high strains. The SMP formulation studied was a tailored blend of thermoplastic polyurethane (TPU), polycaprolactone (PCL), and an octadecane diol-based copolymer (OBC) that exhibits robust shape memory behavior, high strain tolerance, and efficient force generation. Rigorous thermal, mechanical, and shape recovery analyses, along with optimized printing parameters and consistent shape recovery rates of up to 90%, were achieved under dynamic mechanical analysis (DMA), even under ambient programming conditions. This work demonstrates the SMP composition’s potential for adaptive, self-deployable systems with 4D printing characteristics ideal for bio-inspired structures and artificial muscle fibers.
Sudan, Kavish [University of Louisville, KY]↗
Real-time In-process Monitoring for Additive Manufacturing (Final CRADA Report)
Phase 3D has invented a real-time in-process monitoring system which can retrofit any industrial 3D printer to provide actionable part quality data. Designed to provide value to builders through dimensional measurements of several in-situ part features, the system reduces lost schedule time and wasted energy via allowing for earlier part scrap.
36 MATERIALS SCIENCE↗