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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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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Influence of surface chemistry on Li nucleation energetics on graphene-based surfaces

Lithium metal is a promising high-capacity anode material for solid-state batteries, but it typically suffers from poor cyclability. Carbon scaffold hosts have the potential to improve this performance due to their high electronic conductivity and large surface area, which facilitates lithium-ion adsorption and desorption. Scaffold surface chemistry is known to significantly influence performance outcomes, but the details of these interactions are not fully understood. Here, this study employs first-principles simulations to explore lithium transport and nucleation on graphene anodes with various surface chemistries. Using enhanced sampling techniques, ab initio molecular dynamics, and density functional theory calculations, we find that although surface chemistry has a minimal impact on lithium interfacial transport, it influences surface nucleation significantly. Both heteroatom dopants and intrinsic defects lower the nucleation barrier, creating a more favorable environment for lithium nucleation compared to pristine graphene. In addition, our results reveal a complex interplay between surface lithium concentration, lithium transport, and nucleation kinetics. These findings highlight the potential of surface modifications to precisely control nucleation processes on carbon-based anodes and provide design guidance for reducing dendrite formation and improving the cycle life of solid-state batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Rotary Inertia Friction Welding of Dissimilar High-Strength 422 Martensitic Stainless Steel and 4140 Low Alloy Steel for Heavy-Duty Engine Piston Fabrication

AISI 422 martensitic stainless steel with superior high temperature performance (oxidation resistance and strength) is under evaluation for replacing current heavy-duty piston crown materials, AISI 4140 martensitic steel and micro alloyed steel (MAS) 38MnSiVS5, to fabricate a multimaterial piston. This multimaterial piston concept further improved power density and fuel economy by allowing heavyduty diesel engines to operate at higher temperatures and pressures. Joining AISI 422 steel piston crowns with AISI 4140 steel piston skirts is a key manufacturing step for this multimaterial piston. However, the significant differences in strength, elevated temperature flow stress, alloy chemistry, and temper resistance between these two martensitic steels cause some weldability issues (cracking) and metallurgical challenges (alloying element migration/segregation) when using conventional fusion-based welding processes. Rotary inertia friction welding (RIFW), a solid-state welding process, has been the preferred method to join 4140 crowns to 4140 skirts (and MAS crowns to MAS skirts) in high-volume production of current heavy-duty diesel engine pistons. It has been used to join these two materials with relatively comparable alloy chemistry to fabricate pistons with MAS skirts and 4140 crowns. Meanwhile, RIFW has also been a preferred method of dissimilar metal welding. However, RIFW of dissimilar high-strength martensitic steels has yet to be widely pursued. The interfacial microstructure complexities created by the thermomechanical process and highly nonequilibrium phase transformations during RIFW are a significant challenge for understanding and predicting their joining behavior and have not been reported in detail. Here, in this work, defect-free AISI 422 steel-AISI 4140 multimaterial pistons were successfully fabricated using the RIFW process. The interfacial microstructure and mechanical properties of dissimilar 422/4140 steel RIFW in the as-welded condition were experimentally studied in detail. The results provide critical baseline information for understanding RIFW mechanisms and guiding subsequent postweld heat treatment (PWHT) practice.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Microstructure prediction for Ti-22Al-25Nb in laser powder bed fusion

This work presents a physics-informed framework for predicting solidification morphology and defect susceptibility in additively manufactured Ti–22Al–25Nb across a broad processing space. The framework integrates solidification microstructure selection (SMS) analysis with a single-track defect-based printability map to establish a unified methodology linking processing parameters to both interfacial morphology and manufacturability. Thermal gradients G and solidification rates R are first computed using the Thermo-Calc Additive Manufacturing (TC-AM) module, a finite-interface-dissipation (FID) phase-field (PF) model coupled with CALPHAD method is then employed to systematically distinguish planar and dendritic regimes as functions of $G$ and $R$. By superimposing the printability map onto the morphology projections, a comprehensive process–structure framework is obtained. Across most processing conditions, the predicted microstructure is predominantly dendritic, while planar growth emerges only under selected laser power $P$ and scan speed $v$ combinations. In addition to morphology classification, the framework quantifies the dendritic area fraction and introduces a width-based morphology descriptor to characterize the spatial extent of planar/dendritic regions within the melt pool. It provides mechanistic insight into the interplay between solidification physics and defect formation, offering practical guidance for parameter selection and microstructural control in Ti–22Al–25Nb additive manufacturing (AM).

36 MATERIALS SCIENCE↗
DOE OSTI2020

Time- and strain-dependent nanoscale structural degradation in phase change epitaxial strontium ferrite films

Topotactic phase transition between metallic, perovskite SrFeO 3 and insulating, Brownmillerite SrFeO 2.5 has been extensively studied due to the potential applications in resistive switching devices for neuromorphic computing. However, its practical utilization as memristors has been hindered by the structural instability of SrFeO 3 , which is often ascribed to the generation of oxygen vacancies to form SrFeO 3-δ . Here we reveal the dominating defects generated in SrFeO 3 epitaxial thin films are atomic scale gaps as a result of interfacial strain. Our correlated time- and strain-dependent measurements show that tensile strained SrFeO 3 films form vertical, nanoscale gaps that are SrO-rich, which are accountable for the observed metal-to-insulator transition over time. While compressively strained or small lattice mismatched SrFeO 3 films mainly yield horizontal gaps with a smaller impact on the in-plane transport. The atomic scale origin of such defects and their impact on device performance need to be further understood in order to integrate phase change materials in oxide electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Comparison of the Mechanical Properties of a Conjugated Polymer Deposited Using Spin Coating, Interfacial Spreading, Solution Shearing, and Spray Coating

The mechanical properties of π-conjugated (semiconducting) polymers are a key determinant of the stability and manufacturability of devices envisioned for applications in energy and healthcare. These properties—including modulus, extensibility, toughness, and strength—are influenced by the morphology of the solid film, which depends on the method of processing. To date, the majority of work done on the mechanical properties of semiconducting polymers has been performed on films deposited by spin coating, a process not amenable to the manufacturing of large-area films. Here, we compare the mechanical properties of thin films of regioregular poly(3-heptylthiophene) (P3HpT) produced by three scalable deposition processes—interfacial spreading, solution shearing, and spray coating—and spin coating (as a reference). Our results lead to four principal conclusions. (1) Spray-coated films have poor mechanical robustness due to defects and inhomogeneous thickness. (2) Sheared films show the highest modulus, strength, and toughness, likely resulting from a decrease in free volume. (3) Interfacially spread films show a lower modulus but greater fracture strain than spin-coated films. (4) The trends observed in the tensile behavior of films cast using different deposition processes held true for both P3HpT and poly(3-butylthiophene) (P3BT), an analogue with a higher glass transition temperature. Grazing incidence X-ray diffraction and ultraviolet–visible spectroscopy reveal many notable differences in the solid structures of P3HpT films generated by all four processes. Herein, while these morphological differences provide possible explanations for differences in the electronic properties (hole mobility), we find that the mechanical properties of the film are dominated by the free volume and surface topography. In field-effect transistors, spread films had mobilities more than 1 magnitude greater than any other films, likely due to a relatively high proportion of edge-on texturing and long coherence length in the crystalline domains. Overall, spread films offer the best combination of deformability and charge-transport properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Extending Interfaces in 3D to Achieve Superior Nanoscale Strength in Ti/Nb Nanolaminates

Tuning the atomic-level structure of nanolaminates enables high strength, increased deformability, and the ability to absorb and mitigate damage due to varied crystalline defects, including dislocations. Here, we present the enhanced strength of Ti/Nb nanolaminates containing thick 3D interfaces (3DIs), relative to their chemically abrupt 2D counterparts. We examine the effects of crystallographic alignment and compositional gradients on mechanical behavior via experiments and phase-field-dislocation dynamics (PFDD) modeling. Mechanical testing reveals that nanolaminates containing thicker 3DIs demonstrate a 28% hardness enhancement compared with sharp-interface nanolaminates. PFDD modeling shows that the critical resolved shear stress (CRSS) increases with the 3DI thickness. Gradual compositional transitions in 3DIs were confirmed via scanning transmission electron microscopy and high-resolution transmission electron microscopy, showing sharp crystallographic transitions and a heightened interface topography. The findings establish a positive function between the 3DI thickness and mechanical robustness for hexagonal-closest-packed-containing composites, emphasizing the role of defect–interface interactions in tailoring the mechanical performance and providing a foundation for future interfacial engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Magnetic Response of Excitons and Excitonic Complexes in Defective Hexyl Ammonium Lead Iodide Self-Assembled Quantum Wells

Correlating the magnetic behavior of low-dimensional semiconductors with the chemistry used to form these excitonic materials remains crucial to the development of devices applied to quantum technologies. In this study, we apply large magnetic fields during the collection of low-temperature photoluminescence (PL) to assess the magnetic properties of excitons in hexyl ammonium lead iodide (HA 2 PbI 4 ) self-assembled quantum wells (SAQWs) formed at liquid−liquid interfaces. The effect of incident laser power and temperature was used to assign lower energy features in these samples’ PL spectra to both excitons trapped at defect sites and trions. Measured peaks shifts allow us to estimate coupling between the applied magnetic fields and the charged defect excitons. Our conclusions are supported by density functional theory calculations on supercells of the proposed defective HA 2 PbI 4 SAQW structure. Additionally, we find an anomalous magnetic response from trion states that resembles the behavior of interacting excitonic complexes in similar, quantum-confined materials at low temperatures. These results highlight the crucial role that chemical conditions can play in the magnetic response of 2D semiconductors applied in quantum technologies.

defect chemistry↗
DOE OSTI2024

Natural formation of linear defect structures in MoS 2

Near surface defects can significantly impact the quality of metallic interconnects and other interfaces necessary to create device structures incorporating two-dimensional materials. Furthermore, the impact of such defects can strongly depend on their organization. In this study, we present scanning tunneling microscopy images and tunneling spectroscopy of point and linear defects near the surface of natural MoS 2 . The point defects share similar structural and electronic characteristics and occur with comparable frequency as subsurface sulfur vacancies observed previously on natural MoS 2 . The linear defects observed here occur less frequently than the point defects but share the same depth profile and electronic structure. These data indicate that the linear defects are actually a one-dimensional organization of subsurface sulfur vacancies. Our density functional calculations agree with this assessment in that, for sufficient local defect concentrations, it is energetically more favorable for the defects to be organized in a linear fashion rather than as clusters or even isolated single point defects. Given these measurements were taken from naturally formed MoS 2 , this organization likely occurs during crystal formation. Considering the impact of one-dimensional organization on the local properties of layered materials, and the potential for them to be introduced purposefully during crystal formation, research into the formation mechanism and properties of these defects could enable new paths for defect engineering in MoS 2 -based systems.

2D materials↗
DOE OSTI2024

Electronic conductivity in metal-graphene composites: the role of disordered carbon structures, defects, and impurities

Abstract This paper explores the transport properties of aluminum-carbon composite material via ab initio methods. Interfacial and electronic dynamics of the aluminum-graphene interface structure were investigated using models of amorphous graphene added to an aluminum matrix. We examine the impact on electronic conduction caused by the presence of nitrogen impurities within the interfacial amorphous graphene layer. We elucidate the conduction mechanisms by using a projection of the electronic conductivity into space.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electrochemical Imaging of Precisely‐Defined Redox and Reactive Interfaces

Abstract Understanding the diverse electrochemical reactions occurring at electrode‐electrolyte interfaces (EEIs) is a critical challenge to developing more efficient energy conversion and storage technologies. Establishing a predictive molecular‐level understanding of solid electrolyte interphases (SEIs) is challenging due to the presence of multiple intertwined chemical and electrochemical processes occurring at battery electrodes. Similarly, chemical conversions in reactive electrochemical systems are often influenced by the heterogeneous distribution of active sites, surface defects, and catalyst particle sizes. In this mini review, we highlight an emerging field of interfacial science that isolates the impact of specific chemical species by preparing precisely‐defined EEIs and visualizing the reactivity of their individual components using single‐entity characterization techniques. We highlight the broad applicability and versatility of these methods, along with current state‐of‐the‐art instrumentation and future opportunities for these approaches to address key scientific challenges related to batteries, chemical separations, and fuel cells. We establish that controlled preparation of well‐defined electrodes combined with single entity characterization will be crucial to filling key knowledge gaps and advancing the theories used to describe and predict chemical and physical processes occurring at EEIs and accelerating new materials discovery for energy applications.

Edgecomb, Joseph↗
DOE OSTI2024

Electrochemical Imaging of Precisely‐Defined Redox and Reactive Interfaces

Abstract Understanding the diverse electrochemical reactions occurring at electrode‐electrolyte interfaces (EEIs) is a critical challenge to developing more efficient energy conversion and storage technologies. Establishing a predictive molecular‐level understanding of solid electrolyte interphases (SEIs) is challenging due to the presence of multiple intertwined chemical and electrochemical processes occurring at battery electrodes. Similarly, chemical conversions in reactive electrochemical systems are often influenced by the heterogeneous distribution of active sites, surface defects, and catalyst particle sizes. In this mini review, we highlight an emerging field of interfacial science that isolates the impact of specific chemical species by preparing precisely‐defined EEIs and visualizing the reactivity of their individual components using single‐entity characterization techniques. We highlight the broad applicability and versatility of these methods, along with current state‐of‐the‐art instrumentation and future opportunities for these approaches to address key scientific challenges related to batteries, chemical separations, and fuel cells. We establish that controlled preparation of well‐defined electrodes combined with single entity characterization will be crucial to filling key knowledge gaps and advancing the theories used to describe and predict chemical and physical processes occurring at EEIs and accelerating new materials discovery for energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Spatiotemporal mapping of microscopic strains and defects to reveal Li-dendrite-induced failure in all-solid-state batteries

Solid-state electrolytes (SSEs) are key to the success and reliability of all-solid-state lithium batteries, potentially enabling improvements in terms of safety and energy density over state-of-the-art lithium-ion batteries. However, there are several critical challenges to their implementation, including the interfacial instability stemming from the dynamic interaction of as-formed dendritic lithium during cycling. Here, we emphasize the importance of studying the spatial distribution and temporal evolution of strains and defects in crystalline solid-state electrolytes at the micro-scale, and how this affects dendrite growth. A proof-of-principle study is demonstrated using the synchrotron radiation based micro Laue X-ray diffraction method, and a custom-developed in-situ cycling device. Defects and residual strains are mapped, and the evolution of intragranular misorientation is observed. The feasibility of using this technique is discussed, and recommendations for micro-strain engineering to address the Li/SSEs interfacial issues are given. Additionally, work directions are pointed out with the consideration of combining multi-techniques for “poly-therapy”.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Designing carbon wetting layers with inorganic salts as additives for enhanced adhesion and molten sodium wettability in electrochemical application

ß” alumina solid-state electrolyte (BASE) is considered one of the most promising materials for sodium batteries due to its high ionic conductivity and exceptional stability with molten sodium. However, at lower operating temperatures, the poor physical contact at the liquid-solid interface between molten sodium and BASE results in high interfacial resistance. In this study, we explore the optimization of carbon wetting layers with various salt additives to enhance adhesion and improve molten sodium wettability. Using a spray-coating method, carbon layers incorporating sodium hexametaphosphate (Na6(PO3)6, SHMP) as an additive demonstrate superior adhesion, mechanical stability, and enhanced wettability with molten sodium. Scanning Electron Microscopy (SEM) analysis reveals that SHMP preserves the porous carbon network required for efficient sodium transport while minimizing structural defects such as cracks and voids. Electrochemical testing using Na symmetric cells confirms that SHMP-modified layers significantly reduce interfacial resistance and overpotential, outperforming No salts counterparts. These findings highlight that the strategic incorporation of suitable additives, such as SHMP, in the design of microscale carbon layers could significantly enhance the performance of molten sodium batteries at lower operating temperatures.

Han, Henry H.↗
DOE OSTI2024

Enhanced Radiation Damage Tolerance of Amorphous Interphase and Grain Boundary Complexions in Cu-Ta

Amorphous interfacial complexions are particularly resistant to radiation damage and have been primarily studied in alloys with good glass-forming ability, yet recent reports suggest that these features can form even in immiscible alloys such as Cu-Ta under irradiation. In this work, the mechanisms of damage production and annihilation due to primary knock-on atom collisions are investigated for amorphous interphase and grain boundaries in a Cu-Ta alloy using atomistic simulations. Amorphous complexions, in particular amorphous interphase complexions that separate Cu and Ta grains, result in less residual defect damage than their ordered counterparts. Stemming from the nanophase chemical separation in this alloy, the amorphous complexions exhibit a highly heterogeneous distribution of atomic excess volume, as compared to a good glass former like Cu-Zr. Complexion thickness, a tunable structural descriptor, plays a vital role in damage resistance. Thicker interfacial films are more damage-tolerant because they alter the defect production rate due to differences in intrinsic displacement threshold energies during the collision cascade. Overall, the findings of this work highlight the importance of interfacial engineering in enhancing the properties of materials operating in radiation-prone environments and the promise of amorphous complexions as particularly radiation damage-tolerant microstructural features.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Origins of the change in mechanical strength of silicon/gold nanocomposites during irradiation

Abstract Silicon-based layered nanocomposites, comprised of covalent-metal interfaces, have demonstrated elevated resistance to radiation. The amorphization of the crystalline silicon sublayer during irradiation and/or heating can provide an additional mechanism for accommodating irradiation-induced defects. In this study, we investigated the mechanical strength of irradiated Si-based nanocomposites using atomistic modeling. We first examined dose effects on the defect evolution mechanisms near silicon-gold crystalline and amorphous interfaces. Our simulations reveal the growth of an emergent amorphous interfacial layer with increasing dose, a dominant factor mitigating radiation damage. We then examined the effect of radiation on the mechanical strength of silicon-gold multilayers by constructing yield surfaces. These results demonstrate a rapid onset strength loss with dose. Nearly identical behavior is observed in bulk gold, a phenomenon that can be rooted to the formation of radiation-induced stacking fault tetrahedra which dominate the dislocation emission mechanism during mechanical loading. Taken together, these results advance our understanding of the interaction between radiation-induced point defects and metal-covalent interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Quantification of Oxygen Vacancies in SrFe0.5Cr0.5O3−δ Thin Films: Correlating Lattice Expansion with Oxidation State Variability

Oxygen vacancies (VO), even in the dilute regime, can significantly impact the physical and chemical properties of complex oxides. It is however challenging to reliably detect and adequately quantify such defects in thin film samples where the VO concentration and distribution may further vary in response to interfacial strain. Here, we present a method to quantify VO concentrations in SrFe0.5Cr0.5O3−δ (SFCO) epitaxial thin films. Through coherent Bragg rod analysis, X-ray absorption spectroscopy, and theoretical modeling, we systematically correlate the c-axis lattice expansion detected in SFCO films with a VO concentration gradient. Our results reveal a nearly linear relationship between oxygen off-stoichiometry and out-of-plane lattice expansion in coherently strained SFCO films, with δ increasing from 0.32 to 0.52 and the lattice expanding by ∼1.0%. Moreover, a significant decrease in Cr oxidation state (from Cr5+ to Cr3+) is observed as the VO concentration increases, while the Fe oxidation state remains fixed at Fe3+. Our findings provide a reliable way to quantify oxygen stoichiometry in complex oxides, offering a pathway to design materials with precisely tailored structure–property relationships.

Hossain, Mohammad Delower↗
DOE OSTI2025

Electro-activated indigos intensify ampere-level CO 2 reduction to CO on silver catalysts

The electrochemical reduction of carbon dioxide (CO 2 ) to carbon monoxide (CO) is challenged by a selectivity decline at high current densities. Here we report a class of indigo-based molecular promoters with redox-active CO 2 binding sites to enhance the high-rate conversion of CO 2 to CO on silver (Ag) catalysts. Theoretical calculations and in situ spectroscopy analyses demonstrate that the synergistic effect at the interface of indigo-derived compounds and Ag nanoparticles could activate CO 2 molecules and accelerate the formation of key intermediates (*CO 2 – and *COOH) in the CO pathway. Indigo derivatives with electron-withdrawing groups further reduce the overpotential for CO production upon optimizing the interfacial CO 2 binding affinity. By integrating the molecular design of redox-active centres with the defect engineering of Ag structures, we achieve a Faradaic efficiency for CO exceeding 90% across a current density range of 0.10 − 1.20 A cm –2 . The Ag mass activity toward CO increases to 174 A mg –1 Ag . This work showcases that employing redox-active CO 2 sorbents as surface modification agents is a highly effective strategy to intensify the reactivity of electrochemical CO 2 reduction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Catalytically mediated epitaxy of 3D semiconductors on van der Waals substrates

The formation of well-controlled interfaces between materials of different structure and bonding is a key requirement when developing new devices and functionalities. Of particular importance are epitaxial or low defect density interfaces between two-dimensional materials and three-dimensional semiconductors or metals, where an interfacial structure influences electrical conductivity in field effect and optoelectronic devices, charge transfer for spintronics and catalysis, and proximity-induced superconductivity. Epitaxy and hence well-defined interfacial structure has been demonstrated for several metals on van der Waals-bonded substrates. Semiconductor epitaxy on such substrates has been harder to control, for example during chemical vapor deposition of Si and Ge on graphene. Here, we demonstrate a catalytically mediated het-eroepitaxy approach to achieve epitaxial growth of three-dimensional semiconductors such as Ge and Si on van der Waals-bonded materials such as graphene and hexagonal boron nitride. Epitaxy is "transferred" from the substrate to semiconductor nanocrystals via solid metal nano-crystals that readily align on the substrate and catalyze the formation of aligned nuclei of the semiconductor. In situ transmission electron microscopy allows us to elucidate the reaction pathway for this process and to show that solid metal nanocrystals can catalyze semiconductor growth at a significantly lower temperature than direct chemical vapor deposition or deposition mediated by liquid catalyst droplets. We discuss Ge and Si growth as a model system to explore the details of such hetero-interfacing and its applicability to a broader range of materials.

36 MATERIALS SCIENCE↗