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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Removing Fluoride from Double Four-Membered Rings Yielding Defect-Free Zeolites under Mild Conditions Using Ozone

We have investigated ozone treatment of as-made LTA zeolites under mild temperature conditions (175 °C) using experiments and periodic DFT as a method of energy savings and engineering defects such as silanol nests in comparison with conventional calcination at 550 °C. We have studied ozone treatment on LTA samples synthesized with 1,2-dimethyl-3-(4-methylbenzyl) imidazolium (denoted as “BULKY”) as the primary organic structure-directing agent (OSDA) and with various amounts of tetramethylammonium (TMA) as a secondary OSDA. Ozone treatment of LTA-BULKY at 175 °C was found to give defect-free, pristine LTA materials as determined by 29 Si NMR, 13 C NMR, Raman spectra, and DFT to assign the spectra. This represents a significant and unexpected finding: that fluoride ions can be completely removed from double four-membered rings (D4Rs) under such mild conditions. Furthermore, ozone treatment of LTA-BULKY-TMA samples removed BULKY but left behind TMA/F, giving a new and more diverse structural landscape of Si environments in LTA. Ab initio MetaDynamics calculations provide pathways with relatively low barriers, explaining how fluoride ions can be removed from D4Rs, leaving behind defect-free LTA materials under mild conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

ZrN coating as diffusion barrier in U(Mo) dispersion fuel systems

The control of the interaction between the U(Mo) fuel phase and the Al matrix is one of the challenges of dispersion fuel plate development for research reactors. Given the specific properties of this interaction layer, larger amounts of it in the meat could lead to a reduction of the plate mechanical integrity and thermal conductivity, eventually leading to pillowing. The SELENIUM project showed that by depositing a ZrN coating on the surface of the U(Mo) fuel particles, the amount of formed U(Mo)-Al interaction layer is limited but still present. Microstructural analysis performed on the as fabricated coating and fresh fuel plates containing ZrN coated U(Mo) dispersed in an Al matrix, revealed that the coating gets damaged during plate production. The post irradiation examinations (PIE) of the ZrN coated U(Mo) fuel plates, from the SELENIUM and SEMPER FIDELIS experiments, show how the U(Mo)-Al interaction layer is formed -only at those locations where the coating is missing or damaged -and the evolution of coating microstructure during irradiation. Finally, as a remedy, to further reduce the amount of interaction layer formed, the use of an Al-Si matrix was proposed based on the higher affinity of Si for U compared to the affinity of Al for U. PIE of a fuel plate consisting of ZrN coated U(Mo) dispersed in an Al-Si matrix irradiated in the SEMPER FIDELIS experiment, clearly demonstrates the benefit of adding Si to the matrix.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Multiscale Modeling Framework for Lithium Nucleation in 3D Porous Carbon Anodes

Porous carbon scaffolds offer a promising route for mitigating non-uniform lithium (Li) plating to enhance the safety and longevity of Li metal batteries. However, the influence of microstructural morphology on Li nucleation is not well understood. Here, we present a multiscale modeling framework to investigate how the porous microstructure of carbon materials affects Li nucleation behavior. Ab initio molecular dynamics simulations quantify the nucleation energy barriers of Li on graphene as a function of Li content, surface curvature, and applied potential, providing key parameters for a classical nucleation theory (CNT) model. From macroscale half-cell simulations, we obtained Li concentration and electrical potential profiles to define boundary conditions for mesoscopic simulations. At the mesoscale, three distinct synthetic 3D microstructures with different porosities and characteristic feature sizes are generated to resolve local distributions of Li flux, current density, and mechanical stress. These outputs are integrated into the CNT model to map spatial variation in nucleation rates. Our findings reveal trade-offs between suppressing nucleation rates and achieving spatial uniformity, offering design guidelines for optimizing porous carbon anodes to balance nucleation control and mechanical integrity.

Materials science↗
DOE OSTI2020

Closing the Loops on Solar Photovoltaics Modules: An Agent-Based Modeling Approach for the Study of Circular Economy Strategies

Solar photovoltaics (PV) installed capacity have grown exponentially since the early 2000s (average annual growth rate of 50%). With 4,700 GW projected installed capacity by 2050, the volume of PV panels waste is also expected to become substantial. Though renewables are a sine qua non to the establishment of a truly circular economy (CE), the issue arising from their end-of-life management needs to be resolved. The management of PV end-of-life also represent a singular opportunity to create value, from recovered valuable, rare or critical materials (e.g. silver, tellurium, indium). Moreover, the PV case illustrates some of the current barriers to CE; for instance, the need for a common definition of waste (PV are defined as e-waste in the European Union but as general waste in the United States) and potential loss of innovations' advantages (PV average efficiency has continuously grown the past 10 years). In this study, an agent-based modeling (ABM) approach is proposed to simulate PV end-of-life management in the United States. The model explores how the decisions of the various actors involved in handling PV waste affect the quantities of PV that are reused, recycled, or land-filled. In the model, manufacturers, residential, and nonresidential PV owners, installers, and recyclers are represented by agents while governmental policies and regulations are treated as exogenous variables. PV-market data are used to define agents' characteristics (e.g., installed PV capacities or producing costs). Agents' decision rules draw on the literature related to industrial symbiosis (IS) and peoples' waste behaviors as they appear as the most widely used model to implement CE principles at a meso level. Specifically, the concepts of mutual trust between IS actors and knowledge about the IS philosophy are yielded to define the agents' decision process. The primary outputs of the ABM are the costs and volume of waste associated with each end-of-life pathway. Preliminaries results indicate recycling of residential PV is affected by the cost, perceived difficulty of recycling behaviors, and social norms. Moreover, the type of network connecting agents and the initial recycling rate strongly influence results. The model also highlights the crucial role of recycling behavior adoption: in case of early failure of PV, recycled volumes increase by about 40%. This represents an additional 5.7 billion USD from potential recovered silver. Finally, although results for the PV case are presented here, the developed ABM aims at being a general tool for the study of CE strategies and the CE transition. Furthermore, steps of this research include extending the model to encompass circular economy strategies (e.g., design for recycling or lifetime extension) and validating its general architecture from various case studies.

14 SOLAR ENERGY↗
DOE OSTI2020

Porous Membranes for Moisture Probe Protection (SR18024)

In the presence of contaminants, moisture probes can give false moisture readings and have shorter lifetimes. Absolute humidity probes are composed of porous, hygroscopic metallic oxide thin films (Al 2 O 3 ) coupled to electrodes (e.g. Au and Al). While these materials provide absolute humidity readings at low water levels at a relatively low cost, they are sensitive to the presence of contaminants, especially ammonia, due to its high hygroscopicity and ability to bind to the probe. Without frequent recalibration, especially in the presence of contaminants, the humidity levels are inaccurately reported due to measurement drift that occurs when the pores close, changing the impedance of the probe. The goal of this project was to improve the stability and reliability of these moisture probes by incorporating a molecular sieve into the probe to allow only the water to reach the sensor. Molecular sieves contain pores that allow molecule specific permeation. Two dimensional inorganic nanosheets (e.g. BN, MoO 2 , MoS 2 ) have recently been shown to behave as molecular sieves for water. Compared to zeolites, nanoporous materials have higher flux rates through the pores, leading to faster water permeation. Graphene oxide sheets have also been successfully employed for unimpeded water permeation; however, at lower humidity levels, the structure is unstable and the pores shrink, preventing the sieving of molecules. Compared to graphene oxide, sheets based off of inorganic materials, such as molybdenum, have been found to be more stable at lower humidity levels and have faster permeation rates. By creating a barrier in before the Al 2 O 3 sensor chip to prevent the permeation of contaminants into the probe, the lifetime of the probe will be extended. While the molybdenum sheets are a promising material for this application, their performance against ammonia and tritiated compounds have not yet been evaluated. This technology can be applied to other applications, including gas and liquid purification for environmental remediation, single molecule sensors, field effect transistors, and catalysts.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Hydrogen defects in LaBi 2 O 4 X (X = Cl, Br, and I) Sillén oxyhalide phases and their impacts on ionic transport

Sillén oxyhalides have recently emerged as promising materials for both photocatalytic and ionic transport applications, yet the role of likely-ubiquitous hydrogen-related defects in these layered compounds remains largely unexplored. Here, we employ first-principles defect calculations to investigate incorporation energetics for hydrogen- and oxygen-related defects, as well as their migration barriers in LaBi 2 O 4 X (X = Cl, Br, I) phases. We find that hydrogen interstitials, particularly protonic species (H i + ), are readily accommodated within the open Bi–O layers. Protons compete with oxygen vacancy donors (V O 2+ ) and charge-compensate with oxygen interstitial acceptors (O i 2− ). By linking hydrogen defect formation to water- and oxygen-related redox equilibria, we reveal that V O 2+ facilitates H i + incorporation, while O i 2− promotes interstitial hydroxide formation, establishing a direct connection between proton and oxide-ion transport. Calculated migration barriers indicate that ionic diffusion is confined to Bi–O layers with low barriers of 0.20–0.25 eV for H i + and 0.14–0.25 eV for V O 2+ , suggesting that the materials contain intrinsic pathways for mixed ionic conduction. These results provide a microscopic picture of hydrogen behavior in Sillén oxyhalides and point to design strategies for integrating protonic and oxide-ion transport in layered oxyhalide electrolytes. Band-edge alignment analysis shows that LaBi 2 O 4 I provides the optimal combination of hydrogen solubility, oxygen defect stability, and mixed ionic conductivity, highlighting its potential for low-temperature electrochemical and energy-conversion applications. Overall, this work establishes the defect-driven origin of hydrogen transport in Sillén oxyhalides and expands their applicability beyond photocatalysis to mixed ionic conduction and hydrogen electrochemistry.

Energy - Conversion↗
DOE OSTI2026

Comparison of the Arrhenius parameters between conventional hydrothermal and microwave-assisted synthesis methods for tin oxide nanoparticles

Microwave (MW) irradiation has emerged as a powerful tool for accelerating materials synthesis, yet the origins of its specific influence on reaction kinetics remain elusive. While multiple studies have attributed the observed enhancements in reaction rates under MW heating to reduced activation energies, other accounts have suggested modifications to the Arrhenius pre-exponential factor as the predominant cause. Distinguishing between these parameters in modern applications of MW processing in nanomaterials requires experimental approaches capable of resolving the dynamic and nuanced structural kinetics that govern MW-assisted chemistry. Here, we combine in-situ synchrotron X-ray total scattering with pair distribution function (PDF) analysis to track the structural evolution of SnO 2 nanoparticles synthesized via MW-assisted and conventional hydrothermal conditions. Avrami modeling and Arrhenius analysis suggest that although MW irradiation yields a higher apparent activation energy, the enhanced crystallization is better explained by a pre-exponential factor several orders of magnitude larger than that of conventional heating. These findings suggest that the MW field induces a higher frequency of successful molecular rearrangements rather than lowering the intrinsic activation barrier. The results contribute further insights clarifying the role of the applied MW field for materials design where MW-specific effects can be deliberately harnessed. Furthermore, this work presents a framework promoting the utility of in-situ PDF characterization coupled with kinetic analysis for developing more sophisticated descriptions of nanoscale transformations for MW-driven reaction kinetics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Cellulose nanofibrils-based packaging films synergistically reinforced by lignin and tea polyphenols for strawberry preservation

Developing biomass-based food packaging materials could alleviate resource scarcity and environmental pollution. Here, this study successfully fabricated cellulose nanofibrils-based packaging films synergistically reinforced by lignin and tea polyphenols for fruit preservation. Thanks to the abundant carboxyl and hydroxyl groups in modified lignin and tea polyphenol, the composite film delivered the highest tensile strength and Young’s modulus of 230.7 MPa and 11.9 GPa, respectively. The water vapor permeability (WVP) and oxygen permeability (OP) of composite film were as low as 2.53 × 10 –11 gm –1 s –1 Pa –1 and 1.69 × 10 –16 cm m –2 s–1 Pa –1 , respectively, demonstrating excellent barrier performance. Furthermore, the composite film possessed remarkable antibacterial (100 % antibacterial activity against two types of bacteria), antioxidant (DPPH free radical scavenging activity of 90 %), and UV shielding properties (impressive UV shielding rate of 99.0 %). Strawberry preservation experiments showed that these composite films could significantly extend shelf life, owing to the excellent barrier and antimicrobial properties. Our research indicated that these composite films could be promising food packaging material compared with traditional plastic and showed great application potential in fruit preservation.

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

Theoretical Prediction of Thermal Expansion Anisotropy for Y 2 Si 2 O 7 Environmental Barrier Coatings Using a Deep Neural Network Potential and Comparison to Experiment

Environmental barrier coatings (EBCs) are an enabling technology for silicon carbide (SiC)-based ceramic matrix composites (CMCs) in extreme environments such as gas turbine engines. However, the development of new coating systems is hindered by the large design space and difficulty in predicting the properties for these materials. Density Functional Theory (DFT) has successfully been used to model and predict some thermodynamic and thermo-mechanical properties of high-temperature ceramics for EBCs, although these calculations are challenging due to their high computational costs. In this work, we use machine learning to train a deep neural network potential (DNP) for Y 2 Si 2 O 7 , which is then applied to calculate the thermodynamic and thermo-mechanical properties at near-DFT accuracy much faster and using less computational resources than DFT. We use this DNP to predict the phonon-based thermodynamic properties of Y 2 Si 2 O 7 with good agreement to DFT and experiments. We also utilize the DNP to calculate the anisotropic, lattice direction-dependent coefficients of thermal expansion (CTEs) for Y 2 Si 2 O 7 . Molecular dynamics trajectories using the DNP correctly demonstrate the accurate prediction of the anisotropy of the CTE in good agreement with the diffraction experiments. In the future, this DNP could be applied to accelerate additional property calculations for Y 2 Si 2 O 7 compared to DFT or experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Edge-Mediated Annihilation of Vacancy Clusters in Monolayer Molybdenum Diselenide (MoSe 2 ) under Electron Beam Irradiation

Here annihilation of vacancy clusters in monolayer molybdenum diselenide (MoSe2) under electron beam irradiation is reported. In situ high-resolution transmission electron microscopy observation reveals that the annihilation is achieved by diffusion of vacancies to the free edge near the vacancy clusters. Monte Carlo simulations confirm that it is energetically favorable for the vacancies to locate at the free edge. By computing the minimum energy path for the annihilation of one vacancy cluster as a case study, it is further shown that electron beam irradiation and pre-stress in the suspended MoSe2 monolayer are necessary for the vacancies to overcome the energy barriers for diffusion. The findings suggest a new mechanism of vacancy healing in 2D materials and broaden the capability of electron beam for defect engineering of 2D materials, a promising way of tuning their properties for engineering applications.

2D materials↗
DOE OSTI2022

The hierarchical energy landscape of screw dislocation motion in refractory high-entropy alloys

High-entropy alloys (HEAs) with concentrated solid solutions are conceived to possess a rugged atomic and energy landscape in which dislocation motion necessarily proceeds to accommodate mechanical deformation. Fundamental questions remain as to how rough the energy landscape is and to what extent it can be influenced by the local ordering of their constituent elements. Here, we construct and report the potential energy landscape (PEL) governing screw dislocation motion in refractory HEAs that reveals a hierarchical and multilevel structure with a collection of small basins nested in large metabasin. This striking feature pertaining to HEAs exerts a trapping force and back stress on saddle point activations, retarding dislocation movement. Further, by introducing chemical short-range order, the energy landscape is smoothed but skewed to different degrees that shifts the rate-liming process from kink-glide to kink-pair nucleation. The chemical disorder-roughened PEL in HEAs, analogous to structural disorder induced in metallic glasses, signifies the role of various barrier-hopping processes underlying the extraordinary mechanical behaviors of the two distinct groups of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Understanding Charge Storage in Hydrated Layered Solids MOPO 4 (M = V, Nb) with Tunable Interlayer Chemistry

Hydrated layered solids are interesting charge storage hosts with potentially high electrochemical activity and interlayer tunability. Although it is often possible to tune their interlayer distance by a pillaring strategy, the poor electrochemical stability of such artificial structures remains a major issue in device operation. Here we investigate the charge storage properties of MOPO 4 (M = V, Nb) hydrates with a nanosheet morphology to understand the influence of the interlayer environment on cycling stability, as well as ion selectivity. While in hydrated VOPO 4 interlayer H 2 O molecules act as compressible springs to enable fast Li-/Na-ion transport kinetics and reasonable structural reversibility, NbOPO 4 layers with bridging PO 4 groups serving as permanent linkers exhibit highly stable cyclability for Li-ions, owing to a zero-volume-change ion transport process. However, the latter suffers from a much larger migration energy barrier for Na-ions. Lastly, our findings not only highlight a structurally intriguing material system, but also provide insights into reviving materials with an originally unstable interlayer chemical environment, and shed light on the design principles for creating electrochemically stable charge storage hosts.

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

On the mechanism of intermolecular nitrogen-atom transfer from a lattice-isolated diruthenium nitride intermediate

Catalyst confinement within microporous media provides the opportunity to site isolate reactive intermediates, enforce intermolecular functionalization chemistry by co-localizing reactive intermediates and substrates in molecular-scale interstices, and harness non-covalent host–guest interactions to achieve selectivities that are complementary to those accessible in solution. As part of an ongoing program to develop synthetically useful nitrogen-atom transfer (NAT) catalysts, we have demonstrated intermolecular benzylic amination of toluene at a Ru 2 nitride intermediate confined within the interstices of a Ru2-based metal–organic framework (MOF), Ru 3 (btc) 2 X 3 (btc = 1,3,5-benzenetricarboxylate, i.e., Ru-HKUST-1 for X = Cl). Nitride confinement within the extended MOF lattice enabled intermolecular C–H functionalization of benzylic C–H bonds in preference to nitride dimerization, which was encountered with soluble molecular analogues. Detailed study of the kinetic isotope effects (KIEs, i.e., k H /k D ) of C–H amination, assayed both as intramolecular effects using partially labeled toluene and as intermolecular effects using a mixture of per-labeled and unlabeled toluene, provided evidence for restricted substrate mobility on the time scale of interstitial NAT. Analysis of these KIEs as a function of material mesoporosity provided approximate experimental values for functionalization in the absence of mass transport barriers. Here, we disclose a combined experimental and computational investigation of the mechanism of NAT from a Ru 2 nitride to the C–H bond of toluene. Computed kinetic isotope effects for a H-atom abstraction (HAA)/radical rebound (RR) mechanism are in good agreement with experimental data obtained for C–H amination at the rapid diffusion limit. These results provide the first detailed analysis of the mechanism of intermolecular NAT to a C–H bond, bolster the use of KIEs as a probe of confinement effects on NAT within MOF lattices, and provide mechanistic insights unavailable by experiment because rate-determining mass transport obscured the underlying chemical kinetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Material efficiency technologies in the food and beverage industry

The U.S. food and beverage (F&B) sector is a major contributor to manufacturing gross domestic product and supports substantial employment and economic activity, while exerting significant pressures on land and water resources. At the same time, the industry faces growing expectations to balance its resource-intensive operations without compromising cost competitiveness. Material inefficiencies across the F&B value chain, particularly in raw material use and product loss/waste, lead to substantial financial losses and resource depletion. Thus, the F&B sector requires adoption of solutions and measures to avoid food wastage, reduce raw material consumption and valorize waste to high-value added products. This work presents a comprehensive understanding of the various technology solutions available for the F&B sector. The following two research questions are addressed: “What are the mid-to-high Technology Readiness Level technologies or measures to reduce material use and enable waste valorization in the F&B sector? What are the barriers to their commercial deployment? Additionally, what targeted research and development efforts are needed to overcome these barriers and accelerate their scale-up?” The findings are intended to support evidence-based decision-making, guide strategic investment, and help stakeholders strengthen resilience and competitiveness across the F&B sector.

Nain, Preeti [ORNL] (ORCID:0000000258358959)↗
DOE OSTI2026

TEM Approaches for Microstructure-Informed Prediction of Mechanical Properties in Structural Alloys

Predicting the mechanical performance of structural alloys from their evolving microstructure remains a major challenge in materials science, particularly for nuclear structural materials, where irradiation-induced defects span multiple types and length scales and interact through complex mechanisms. The dispersed barrier hardening (DBH) [1] and Friedel–Kroupa–Hirsch (FKH) [2,3] models have been widely used to evaluate the hardening contributions of individual obstacles and to estimate tensile strength from quantified microstructures; however, when multiple size-dependent obstacles coexist and evolve, predicting temperature-dependent tensile strength becomes significantly more complex, and a fully consistent hardening model is still lacking. Transmission electron microscopy (TEM) plays a central role in refining hardening models and enabling predictive assessments of tensile strength evolution by providing quantitative characterization of dislocations, irradiation-induced defects (e.g., dislocation loops and cavities), precipitates, and grain structure (Fig. 1.). These experimentally measured defect densities are incorporated into physically based hardening models with size- and shape- dependent obstacle strengths [4], using root-sum-square superposition for obstacles of comparable strength and linear superposition for dissimilar ones [5]. In addition, recent advances in TEM [6-8], including high-resolution imaging, 4D-STEM strain mapping, EDS/EELS elemental analysis, and flash-polishing-based TEM specimen preparation and extraction-replica methods (Fig. 2), further improve the accuracy of microstructural quantification. By comparison with prior studies as well as our own results, we show that when TEM-derived microstructural information is carefully integrated with physically grounded hardening models, yield strength (or irradiation-induced hardening) measured at room temperature can be predicted with good quantitative agreement across multiple alloy classes. In-situ TEM combined with high-temperature mechanical testing represents an important next step for refining hardening models by directly probing dislocation–obstacle interactions across varying irradiation doses and temperatures [9]. Because the barrier strength factor (α) depends on both temperature and obstacle size, it should not be treated as a constant fitting parameter; rather, it must be explicitly evaluated to achieve physically meaningful predictions of mechanical behaviour at operating temperatures. This presentation therefore discusses why all strengthening contributions (e.g., Peierls stress, solid-solution strengthening, voids, bubbles, dislocation loops, dislocation lines, and grain boundaries) must be considered collectively, why appropriate superposition methods are essential when obstacles possess different barrier strength factors, how hardness measurements can be meaningfully related to tensile properties, and how TEM-derived microstructural information can be systematically incorporated into hardening models. More broadly, it outlines a pathway toward microstructure-informed prediction of mechanical properties and supports the goal of establishing science-based tools for evaluating structural materials in extreme environments [10].

Lin, Yan-Ru [ORNL] (ORCID:0000000339991473)↗
DOE OSTI2021

Diffusion energy barrier of Au on Bi 2 Se 3 : theory and experiment

The stability and diffusion of ultra-thin thermally deposited Au films on Bi 2 Se 3 was studied using scanning tunneling microscopy and density functional theory calculations. The Au/Bi 2 Se 3 interface is of interest as gold is predicted to provide excellent electrical contact while maintaining the spin-polarized characteristics of the electronic states in Bi 2 Se 3 that make the material attractive for spintronic applications. When deposited at room temperature, Au 10 covers the surface with tightly packed islands of nanometer scale dimension. The surface morphology is stable up to 400K. At this annealing temperature, Au atoms have sufficient energy to diffuse across the surface and aggregate into larger nanostructures. At 550K, the Bi 2 Se 3 surface is only sparsely covered, and the Au has formed clusters with length scales 5-10 times larger than the original islands formed at room temperature. Comparison of the experiment and first principle calculation lead to the conclusion that the diffusion energy barrier for Au on Bi 2 Se 3 is as high as 0.47 eV, 15 which is much larger than diffusion barriers on other van der Waals materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Migration energy barriers and diffusion anisotropy of point defects on tungsten surfaces

We report tungsten is one of the most promising candidates for plasma-facing materials in future fusion devices, owing to its high performance under extreme irradiation conditions. However, irradiation-induced surface morphology varies significantly, depending on the irradiation type, fluence, and flux. Therefore, it is critical to examine the dynamics of point defects on tungsten (W) surfaces to understand how irradiation affects surface morphology. In this study, we employ the Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC) method to search for potential migration paths of point defects on W (1 0 0), (1 1 0) and (1 1 1) surfaces. The first-principles calculations are then used to accurately determine the migration energy barriers. The obtained paths and barriers are incorporated into a kinetic Monte Carlo (KMC) model to determine trajectories and diffusivities, which are described by diffusion tensors to demonstrate their anisotropic features. Multiple diffusion mechanisms have been identified on different surfaces, with various anisotropy factors. Particularly, point defects on the W (1 1 0) surface have the highest diffusivities, with anisotropy factors independent of temperatures. In comparison, the anisotropy of the W (1 0 0) surface decreases as temperature increases, while the W (1 1 1) surface is isotropic for point defects. This study provides insights into defect transport properties on different surfaces, which are essential for understanding the early stages of irradiation-induced microstructural evolutions and surface morphology of tungsten.

36 MATERIALS SCIENCE↗