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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1984

Characteristic morphological and frictional changes in sputtered MoS/sub 2 films

Three microstructural growth stages of sputtered MoS2 films were identified with respect to film thickness: (1) ridge formation during nucleation, (2) an equiaxed transition zone, and (3) a columnar-fiber-like structure. Each of these growth stages are characterized in terms of microcrystallite size, shape, and orientation. The effective lubricating film thickness is established in terms of the microstructural growth stages during sliding experiments. The film has a tendency to break up within the columnar zone. Actual lubrication is performed by the remaining film which is 0.18 to 0.22 microns thick. Also a visual screening is proposed to evaluate the integrity of the as-sputtered MoS2 film. The lubricating properties are identified with respect to optical changes before and after wiping. The orientation of the microcrystallites are responsible for the optical reflective changes observed.

Spalvins, T.↗
NASA NTRS1987

A review of recent advances in solid film lubrication

Thin, adherent sputtered MoS2 and ion plated metallic (Au, Ag, Pb) lubricating films are primarily used in precision contacting triboelement surfaces where wear debris formation is critical and high reliability requirements have to be satisfied. Detailed structural and compositional characterization of solid film lubricants is of prime importance. It is this information from the nano-micro-macro level which is needed to interpret and improve the frictional behavior and assure long endurance lives. The purpose of this paper is to summarize in a concise review the solid lubricant film structure and morphology and their effects on the tribological properties of the lubricant systems. The tribological performance of thin lubricating films has significantly advanced through progressive understanding of the film parameters such as adhesion, cohesion, interface formation, nucleation and microstructural growth, critical film thickness and substrate finish, and temperature. Sputtered MoS2 and ion plated Au, Ag, and Pb films are separately discussed and evaluated in terms of the above film parameters to establish the most desirable film structures and thicknesses in order to achieve effective lubrication.

Spalvins, T.↗
NASA NTRS1990

Laboratory investigations: Low Earth orbit environment chemistry with spacecraft surfaces

Long-term space operations that require exposure of material to the low earth orbit (LEO) environment must take into account the effects of this highly oxidative atmosphere on material properties and the possible contamination of the spacecraft surroundings. Ground-based laboratory experiments at Los Alamos using a newly developed hyperthermal atomic oxygen (AO) source have shown that not only are hydrocarbon based materials effected but that inorganic materials such as MoS2 are also oxidized and that thin protective coatings such as Al2O3 can be breached, producing oxidation of the underlying substrate material. Gas-phase reaction products, such as SO2 from oxidation of MoS2 and CO and CO2 from hydrocarbon materials, have been detected and have consequences in terms of spacecraft contamination. Energy loss through gas-surface collisions causing spacecraft drag has been measured for a few select surfaces and has been found to be highly dependent on the surface reactivity.

Cross, Jon B.↗
NASA NTRS1992

Lubricant evaluation of the alpha and beta joints, phase 2

A research study was conducted to evaluate dry film lubrication of long life space components such as the alpha and beta joints of the Space Station. The problem addressed in the report pertains to the longevity of sputtered MoS2 or ion plated lead films in a rolling contact environment. A special technique was devised for the experiments, which incorporated a coated ball cyclically loaded against a flat plate. At fixed intervals the surface of the coating was photographed at 100X magnification. By computer scanning the photographs, the rate of coating loss was determined. Experimental variables include load and surface finish of the plate. A theory was developed to analyze the state of stress between ball and flat. The stress condition in the ball apparatus was related to the state of stress under rolling contact conditions. Based on the experiments life appeared to decrease with increasing load and increasing surface roughness. An ion plated lead film gave better life than a sputtered MoS2 film. However, by keeping the interfacial shear stress at a low level, adequate coating life was achieved for either coating. For the lead film, the critical stress was about 0.19 GPa (28 ksi). The study dealt only with mechanical wear. Before a coating is selected for a critical space application, other factors such as reaction with atomic oxygen must also be considered.

Kannel, J. W.↗
NASA NTRS2012

Examination of Surface Residuals Obtained During Re-Lubrication of the International Space Station (ISS) Solar Alpha Rotary Joint (SARJ)

The starboard SARJ mechanism on the ISS suffered a premature lubrication failure, resulting in widespread loss of the nitride case layer on its 10.3 meter circumference, 15-5PH steel race ring [1, 2]. To restore functionality, vacuum-stable grease was applied on-orbit, first to the port SARJ mechanism to save it from the damage suffered by the starboard mechanism. After 3 years of greased operation, telemetry indicated that the port mechanism required relubrication, so part of that process included sampling each of the three race ring surfaces to evaluate any wear debris recovered and the state of the originally applied grease. Extensive microscopic examination was conducted, which directed subsequent microanalysis of particulate. Since the SARJ mechanism operates in the vacuum of space, a sampling method and tool had to be developed for use by astronauts while working in the extravehicular mobility unit (EMU). The sampling tool developed was a cotton terry-cloth mitt for the EMU glove, with samples taken by swiping each of the three port SARJ race-ring surfaces. The sample mitts for each surface were folded inward after sampling to preserve sample integrity, for return and ground analysis. The sample mitt for what is termed the outer canted surface of the SARJ race-ring is shown in Figure 1. Figure 1 also demonstrates how increasing levels of magnification were used to survey the contamination removed in sampling, specifically looking for signs of wear debris or other features which could be further evaluated using Scanning Electron Microscopy (SEM) methods. The most surprising overall result at this point in the analysis was the relatively small amounts of grease recovered during sampling. It is clear that the mechanism was not operating with surplus lubricant. Obviously, evidence of molybdenum disulfide (MoS2), a major component in the grease applied, was prevalent in the analysis conducted. But a small amount of mechanism wear debris was observed. Figure 2 shows an example of a region of concentrated wear debris. Although some MoS2 is observed, most of the contaminant in this location is nitrided 15-5PH steel, as verified by the associated chemical analysis. High oxygen content was also observed which, when associated with the apparent friable nature of the steel material, suggests that this contaminant could be quite old, perhaps even associated with the mechanism s original manufacture and acceptance testing. Additional microscopic

Martinez, J. E.↗
NASA NTRS2014

Reducing Wear of Steel Rolling Against Ti6Al4V Operating in Vacuum

This work was motivated by a qualification test of a mechanism for a space telescope. During the test undesired wear debris was formed. In this project alterative materials and coatings were tested with intent to reduce wear and debris when steel has a misaligned rolling contact against Ti6Al4V. Testing was done using a vacuum roller rig mimicking the mechanism's contact conditions. Ten configurations were tested. Most configurations resulted in significant debris. A sputtered 1-micrometer-thick nan-ocomposite molybdenum disulfide (MoS2) film provided the best wear protection. The best configuration made use of the MoS2 coating on both materials, and in preparing for sputtering the anodized Ti6Al4V working surface was smoothed using an ultrasonic process.

Krantz, Timothy L.↗
DOE OSTI2025

Phase transition in two-dimensional monolayer (1L)-molybdenum disulfide induced by atomic S-basal plane gliding via synchrotron X-ray monochromatic beam radiation for superior electronic performance

Here, in this work, we report a novel approach to reduce the channel resistance by inducing a phase transition behavior from 2H to 1T in a monolayer MoS 2 (1L-MoS 2 ) by a synchrotron X-ray monochromatic beam (mono-beam) radiation. The effects of the biphase structure by the mono-beam on the 1L-MoS2 film were investigated using Raman spectra, photoluminescence (PL) spectra, scanning tunneling microscopy, and scanning tunneling spectroscopy, respectively. Through material characterization, we identified that the lateral sliding of S-vacancies along the S-plane in the 1L-MoS 2 is the key reason for the origin of unidirectional phase transition. The precise phase engineering triggered by the mono-beam radiation process allows the realization of field-effect transistors (FET) with 2X improvement in mobility toward a high on/off ratio (~10 8 ) and a near-ideal subthreshold swing of ~88 mV per decade. The validity of the phase engineering could be further extended for its application as a memory device, exhibiting a gate tunable conduction modulation behavior and a high resistance ratio of ~10 2 at a gate bias of 5 V with endurance of ~100 cycles. Furthermore, an artificial neural network using the synaptic weight update with accuracy of ~93 % was achieved.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Van der Waals Sandwich Structures for Surface-Enhanced Raman Scattering

Surface-enhanced Raman scattering (SERS) intensity of two-dimensional (2D) materials critically depends on the resonant conditions and factors such as the substrate interferences and molecule adsorption fluctuations, making comprehensive investigation, understanding, and optimization of 2D materials-assisted SERS challenging. Here, in this work, the wavelength-dependent SERS of van der Waals structures of 2D materials is systematically investigated, focusing on the intrinsic frequency-dependent Raman tensors by first-principles method while ruling out other extrinsic factors in experiments. Distinct enhancement profiles are found for different 2D materials, among which MoS2 and graphene exhibit remarkably strong and broadband enhancement effects. For stacked multilayers and heterostructures of 2D materials, the calculated SERS addresses the significance of the first contact monolayer effect. Based on the above theory, the van der Waals sandwich structures are proposed and investigated as the SERS substrates, verifying a further significantly enhanced SERS performance. This resonant first-principles study demonstrates a comprehensive and analytical way to explore and promote the SERS of van der Waals structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Tailoring Interlayer Coupling in Few-Layer MoS 2 with Stacking Configuration

Here we manipulated the stacking configuration of a few-layer MoS 2 to investigate the impact of interlayer coupling on electrical band engineering. By simultaneously synthesizing two distinct stacking types of MoS2 islands, wedding cake (W) and spiral (S), on the same substrate, we explored layer-dependent electrical properties under identical experimental conditions. We used multiple scanning probe microscopy techniques to map local electronic properties with respect to the number of layers, stacking configurations, and local heterogeneities. First-principles calculations verified the role of distinct interlayer coupling in terms of the interlayer distance. Our findings highlight the critical role of interlayer coupling in applications of transition metal dichalcogenides.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Strain mapping of three-dimensionally structured two-dimensional materials

Strain plays a crucial role in tuning materials’ properties, influencing their optical, electrical, and chemical performances. In two-dimensional (2D) materials, applied stress often induces out-of-plane deformation, resulting in a more intricate three-dimensional (3D) topography, where mapping the strain remains a challenge due to the limitations of conventional characterization techniques. In this work, we introduce BRIGHT (Bragg-Rod Informed, Gradient-based Height-mapping Technique), an integrated method for reconstructing both the topography and planar strain profile of 3D-structured 2D materials using nanobeam four-dimensional scanning transmission electron microscopy (4D-STEM). We apply BRIGHT to a MoS2-MoSe2 transition metal dichalcogenide (TMD) lateral heterojunctions exhibiting built-in strain and out-of-plane ripples and show that varying heterojunction widths lead to distinct surface morphologies and corresponding changes in the planar strain distribution. These results establish a foundation for more effective strain engineering in 2D materials by accounting for out-of-plane structural features, thereby enabling more precise control of strain-dependent properties.

Mireles, Adan [Rice Univ., Houston, TX (United Sta↗
DOE OSTI2025

Spectral kernel machines with electrically tunable photodetectors

Spectral machine vision collects spectral and spatial information as three-dimensional hypercubes and digitally processes them, which causes a data bottleneck, limiting power efficiency, frame rate, and spectral-spatial resolution. This work introduces spectral kernel machines (SKMs) to overcome these bottlenecks. SKM directly compresses spectral analysis through the output photocurrent and learns from example objects to identify and classify new samples in a "sniff-and-seek" mode. We experimentally demonstrated SKMs with electrically tunable bipolar black phosphorus-molybdenum disulfide (bP-MoS2) photodiodes in the near- and mid-infrared band and silicon photoconductors in the visible band, performing versatile intelligent tasks from chemometrics to semiconductor metrology. This architecture consumed substantially less power and was more than an order of magnitude faster than existing solutions for hyperspectral image analysis, defining an intelligent imaging and sensing paradigm with intriguing possibilities.

Zhang, Dehui↗
DOE OSTI2026

matsim-agents v1.0

matsim-agents is a multi-agent AI framework for atomistic materials simulation and discovery. It orchestrates large language models (LLMs), machine-learned interatomic potentials (MLIPs), and DFT codes into a single agentic loop running on laptops and DOE leadership-class supercomputers. MULTI-AGENT ORCHESTRATION A LangGraph state machine with three nodes: a Planner that converts a natural-language research objective into structured tasks; an Executor that dispatches atomistic tools and loops until the queue is empty; and an Analyst that summarizes results into a human-readable report. State is checkpointed after every step and human-in-the-loop gates can be inserted at any edge. HYPOTHESIS-DRIVEN DISCOVERY CHAT An interactive REPL (matsim-agents chat) that couples LLM dialogue with atomistic simulation. Chemical formulas are automatically detected in conversation turns and trigger a full crystal-phase exploration: structure generation → relaxation → stability scoring → result injection back into the conversation, creating a closed hypothesis-refinement loop. CRYSTAL PHASE ENUMERATION Given a composition, the phase explorer enumerates prototypes by stoichiometry: elemental (fcc/bcc/hcp/sc/diamond), binary 1:1 (rocksalt/CsCl/zincblende/ wurtzite/fluorite/rutile), ternary 1:1:3 (cubic perovskite), ternary 1:2:4 (perovskite + spinel), quaternary 1:1:2:6 (Fm-3m double perovskite). 2-D prototypes (graphene, h-BN, MoS2 2H/1T) and multilayer stacking are also supported via --include-2d and --num-layers. SUPERCELL GENERATION AND SITE DECORATION Auto-tiling to a minimum atom count (--min-atoms), explicit NxNxN tiling (--supercell), symmetry-distinct site decorations (--n-orderings), and isotropic lattice-scale sweeps (--lattice-scales) for volume bracketing. MLFF RELAXATION AND STABILITY SCORING HydraGNN (multi-headed GNN) drives structure relaxation via ASE with FIRE, BFGS, or BFGSLineSearch. Stability output: delta-E/atom ranking across phases and a max-residual-force dynamical-stability proxy. Other MLIPs (MACE, NequIP, Orb) can be plugged in through the same interface. DFT BACKENDS Quantum ESPRESSO pw.x and VASP 6.6 are first-class labellers. Both have validated GPU builds and SLURM/PBS launchers for three DOE platforms: Frontier (AMD MI250X, ROCm), Aurora (Intel PVC, oneAPI), Perlmutter (NVIDIA A100, CUDA). QE produces ~100 binaries (pw.x, ph.x, epw.x, ...). VASP supports scf, relax, vc-relax, and vc-relax-shape run types. ACTIVE-LEARNING LOOP matsim-agents al run CONFIG.yaml drives an iterative HydraGNN-DFT loop: MD generates candidates → ensemble/MC-dropout uncertainty selects the most informative → DFT labels them in parallel inside one allocation → dataset grows → HydraGNN retrains → repeat. DFT backend is a single YAML toggle (dft.backend: vasp | qe). LLM-generated seed structures are supported (no curated POSCAR library needed). Config uses ${VAR}, ${VAR:-default}, ${VAR:?msg} shell-style substitution for cross-user/cross-site portability. LLM BACKENDS Ollama (local, default), vLLM (HPC multi-GPU serving), OpenAI, Anthropic, HuggingFace Transformers+Accelerate. Selected at runtime via flag or env var with no code changes. HPC PORTABILITY Same Python entry points run on Frontier (ROCm 7.2), Aurora (oneAPI), and Perlmutter (CUDA 12). DFT and ML stacks are never co-loaded in the same shell; they couple through the scheduler and filesystem. Advanced multi-node launchers (serve, discovery-chat, single-relaxation, active-learning, QE warm-start) are provided for all three platforms. CODABENCH COMPETITION BUNDLE A self-contained benchmark: 159 atomistic test structures across 11 material classes, 5 tasks (formation energy, forces, ML relaxation, AI-DFT relaxation, phase stability ranking), public/private leaderboard split (30/70), and four ready-to-run baselines: MACE-MP-0, HydraGNN, UMA, AllScAIP.

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗
DOE OSTI2026

MnRhBi3: A Cleavable Antiferromagnetic Metal

This dataset contains DFT input and output files supporting the theoretical modeling in the associated publication (Chem. Mater. 2024, 36, 11306-11316). The calculations characterize MnRhBi3, an orthorhombic (Cmmm) van der Waals-layered intermetallic compound that cleaves easily between neighboring Bi layers. The dataset is organized into three calculation types: (i) Bulk: Structural relaxations of the periodic MnRhBi3 crystal in antiferromagnetic (AFM) and ferromagnetic (FM) configurations, using the vdW-DF-optB86b functional. These provide the equilibrium lattice constants, magnetic energy differences (AFM is 0.5 meV/f.u. lower than FM), and magnetic moments (4.4 µB/Mn, 0.17 µB/Rh, 0.18 µB/Bi) reported in Table 1 of the main text. (ii) Slab: Same magnetic configurations computed with an 18 Ang vacuum layer introduced between Bi layers, used to calculate the cleavage energy Ec = 0.56 J/m2 (AFM) and 0.57 J/m2 (FM), establishing MnRhBi3 as a van der Waals-layered material comparable to graphite, MoS2, and CrI3. (iii) ELF: Single-point calculation on the relaxed bulk AFM geometry with LELF=.TRUE., producing the ELFCAR file used to generate electron localization function isosurfaces and contour maps (Fig. 2, main text) showing Bi lone pairs directed into the van der Waals gaps. All folders contain CONTCAR, INCAR, KPOINTS, OUTCAR, and POSCAR. The ELF/ folder additionally contains ELFCAR. Calculations were performed using VASP 6.3.2 with PBE + vdW-DF-optB86b, PAW potentials, and an energy cutoff of 800 eV.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Superconductivity in the alkali metal intercalates of molybdenum disulphide

The complete series of alkali metals, lithium through cesium, have been intercalated into molybdenum disulphide, using both the liquid ammonia and vapor techniques. All the intercalates with the exception of lithium yielded full superconducting transitions with onset temperatures of 6 K for AxMoS2(Ax=K,Rb,Cs) and 4 K for BxMoS2(Bx=Li,Na). The superconducting transition for lithium was incomplete down to 1.5 K. Stoichiometries and unit cell parameters have been determined for the intercalation compounds. Both rhombohedral and hexagonal polymorphs of MoS2 have been intercalated and found to exhibit the same superconductivity behavior. The nature of the extraneous superconducting transition of some intercalated samples on exposure to air was elucidated.

Somoano, R. B.↗
NASA NTRS1973

High temperature solid lubricants: When and where to use them

The state of the art of solid lubrication for moderate to extremely high temperature lubrication (to 1600 F) is reviewed. Lubricating characteristics, stability in various environments, and relevant machine design considerations are discussed. Lubricating materials discussed include the layer lattice compounds: MoS2, WS2, graphite and graphite fluoride, the high temperature polyimide polymer, and calcium fluoride based coating and composites. The scope of the information includes results from wear testers, ball bearing, and journal bearings.

Sliney, H. E.↗
NASA NTRS1973

High temperature solid lubricants - When and where to use them.

This paper reviews the state of the art of solid lubrication for moderate to extremely high temperature lubrication (to 1600 F). Lubricating characteristics, stability in various environments, and relevant machine design considerations are discussed. Lubricating materials discussed include MoS2, WS2, graphite, graphite fluoride, the high temperature polymide polymer, and calcium fluoride based coatings and composites. The scope of the information includes results from wear testers, ball bearings, and journal bearings.

Sliney, H. E.↗
NASA NTRS1974

Effectiveness of solid lubricant coatings for friction in hard vacuum (10-9 tor)

A study was made of the efficiency of solid lubricating coatings, based on MoS2 with various binders, during friction and under highvacuum conditions. Mass spectrometry was used for an analysis of the composition of the gas evolved from the coatings in the friction process. It is shown that the vacuum level, loading, and sliding velocity influence coating effectiveness. In the friction process the solid lubricant coatings yield characteristic decay products associated with the chemical nature of the binders. The mechanism of coating breakdown during friction is associated with the binder breakdown mechanism.

Verkin, B. I.↗
NASA NTRS1976

An evaluation of dry film lubricants and substrate materials for use on SSME gimbal bearings

Failure of the spherical bearing shaft of the Space Shuttle Main Engine (SSME) gimbal bearing assembly was encountered during Design Verification Specification testing of the full scale engine. Investigation revealed that the failure was caused by a deficiency in the lubrication system. Based upon the materials and gimbal operating conditions, a lubricant of MoS2 and graphite with a ceramic binder was the best lubricant candidate for this particular application; however, the decision to implement the change was not made without verification testing. Scaled down simulation testing was performed. Four different substrate materials and eight different dry film lubricants were subjected to tests under simulated SSME environmental and stress load conditions. The test specimens were evaluated for friction and operating life. Each test specimen was subjected to cyclic operation under load until failure. The force required to move the bearing surfaces relative to each other was monitored throughout the test, thus providing analytical data for derivation of the coefficient of friction. Results indicate that the MoS2/graphite lubricant with ceramic binder proved to be superior from the standpoint of endurance and also from the standpoint of friction reducing capabilities when applied to the titanium substrate material used on SSME. Endurance of this lubricant was approximately 16 times that of the lubricant which was being used when the SSME gimbal failed.

Harp, J. A.↗