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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

A Persistent Simulation Environment for Autonomous Systems

The age of Autonomous Unmanned Aircraft Systems (AUAS) is creating new challenges for the accreditation and certification requiring new standards, policies and procedures that sanction whether a UAS is safe to fly. Establishing a basis for certification of autonomous systems via research into trust and trustworthiness is the focus of Autonomy Teaming and TRAjectories for Complex Trusted Operational Reliability (ATTRACTOR), a new NASA Convergent Aeronautics Solution (CAS) project. Simulation Environments to test and evaluate AUAS decision making may be a low-cost solution to help certify that various AUAS systems are trustworthy enough to be allowed to fly in current general and commercial aviation airspace. NASA is working to build a peer-to-peer persistent simulation (P3 Sim) environment. The P3 Sim will be a Massively Multiplayer Online (MMO) environment were AUAS avatars can interact with a complex dynamic environment and each other. The focus of the effort is to provide AUAS researchers a low-cost intuitive testing environment that will aid training for and assessment of decisions made by autonomous systems such as AUAS. This presentation focuses on the design approach and challenges faced in development of the P3 Sim Environment is support of investigating trustworthiness of autonomous systems.

Kelley, Benjamin N.↗
DOE OSTI2025

RLMolLM: Reinforcement Learning-Enhanced Language Model Framework for Inverse Molecular Design

Inverse molecular design faces significant challenges due to vast chemical space and complex property requirements. While language models show promise for molecular generation, they struggle with validity, multi-property optimization, and structural constraints. This work presents RLMolLM, a reinforcement learning framework combining Proximal Policy Optimization (PPO) with genetic algorithms to address these limitations. Our approach optimizes multiple user-specified properties including quantitative estimates of drug-likeness (QED), synthetic accessibility (SA), and ADMET (absorption, distribution, metabolism, excretion, and toxicity) endpoints without requiring complete model retraining, while maintaining capability for scaffold-constrained generation where specific substructures must be preserved. We outperform state-of-the-art methods for molecular optimization, achieving best QED scores across GDB13, Moses, and Zinc datasets with up to 31% improvement over previous methods while maintaining excellent validity, uniqueness, and novelty metrics. For simultaneous multi-property optimization, our framework achieves substantial improvements in ADMET properties including 4.5-fold reduction in hERG toxicity and enhanced Caco-2 permeability compared to Moses dataset. Under structural constraints, the framework significantly improves molecular validity while preserving scaffolds and effectively optimizing properties. In conclusion, this versatile solution advances pharmaceutical and materials molecular design through effective integration of reinforcement learning and genetic algorithms with multi-property optimization and scaffold preservation.

Genetic algorithms↗
NASA NTRS2017

Damage Simulation in Composite Materials: Why It Matters and What Is Happening Currently at NASA in This Area

Use of lightweight composite materials in space and aircraft structure designs is often challenging due to high costs associated with structural certification. Of primary concern in the use of composite structures is durability and damage tolerance. This concern is due to the inherent susceptibility of composite materials to both fabrication and service induced flaws. Due to a lack of general industry accepted analysis tools applicable to composites damage simulation, a certification procedure relies almost entirely on testing. It is this reliance on testing, especially compared to structures comprised of legacy metallic materials where damage simulation tools are available, that can drive costs for using composite materials in aerospace structures. The observation that use of composites can be expensive due to testing requirements is not new and as such, research on analysis tools for simulating damage in composite structures has been occurring for several decades. A convenient approach many researchers/model-developers in this area have taken is to select a specific problem relevant to aerospace structural certification and develop a model that is accurate within that scope. Some examples are open hole tension tests, compression after impact tests, low-velocity impact, damage tolerance of an embedded flaw, and fatigue crack growth to name a few. Based on the premise that running analyses is cheaper than running tests, one motivation that many researchers in this area have is that if generally applicable and reliable damage simulation tools were available the dependence on certification testing could be lessened thereby reducing overall design cost. It is generally accepted that simulation tools if applied in this manner would still need to be thoroughly validated and that composite testing will never be completely replaced by analysis. Research and development is currently occurring at NASA to create numerical damage simulation tools applicable to damage in composites. The Advanced Composites Project (ACP) at NASA Langley has supported the development of composites damage simulation tools in a consortium of aerospace companies with a goal of reducing the certification time of a commercial aircraft by 30%. And while the scope of ACP does not include spacecraft, much of the methodology and simulation capabilities can apply to spacecraft certification in the Space Launch System and Orion programs as well. Some specific applications of composite damage simulation models in a certification program are (1) evaluation of damage during service when maintenance may be difficult or impossible, (2) a tool for early design iterations, (3) gaining insight into a particular damage process and applying this insight towards a test coupon or structural design, and (4) analysis of damage scenarios that are difficult or impossible to recreate in a test. As analysis capabilities improve, these applications and more will become realized resulting in a reduction in cost for use of composites in aerospace vehicles. NASA is engaged in this process from both research and application perspectives. In addition to the background information discussed previously, this presentation covers a look at recent research at NASA in this area and some current/potential applications in the Orion program.

McElroy, Mack↗
DOE OSTI2026

Power and particle exhaust in the ST-E1 fusion power plant

Power exhaust challenges and potential solutions for a 5 m major radius, low-aspect ratio burning tokamak have been explored. 1D edge plasma models have been used to screen for access to detachment using short and long outer divertor legs in double and single null configurations, using Ar as the primary impurity and assuming tungsten plasma-facing components (PFCs). These show that detachment access can be accessed for all but the most conservative assumptions on scrape-off layer (SOL) width and power, but that trade-offs will be required between magnet engineering and the size of the acceptable window of as-yet uncertain plasma parameters. SOLPS-ITER was used to further model selected plasma scenarios, confirming that Ar seeding can be used to achieve dissipative divertor scenarios with peak deposited heat fluxes below 15 MWm -2 . Initial scoping of first wall loads and positioning of limiters has been carried out, showing the feasibility of protecting the breeding blanket wall during steady state without impeding tritium breeding. Initial PFC technology selection is also presented, identifying this as a critical area where further work is needed to find an attractive solution for helium-cooled PFCs that can handle high heat fluxes without excessive power requirements. Key questions and trade-offs for concept development have been identified, including: how to achieve high radiation for reduction of SOL power without core performance degradation; whether power exhaust can be well-controlled in a double null plasma; mechanical design and materials challenges of high-heat flux PFCs; and control of material erosion, redeposition and tritium retention.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2018

Potential Advantages of Conducting Short Duration Visits to the Martian Surface

Recent NASA concepts for human missions to Mars, including the Evolvable Mars Campaign and Design Reference Architecture 5.0, have focused on the conduct of missions with long duration stays on the Martian surface. The decision to focus on long duration missions (typically to a single site) is driven by a desire to increase the perceived sustainability of the human Mars campaign, predicated on the assumption that sustainability is best achieved by maximizing the level of activity on the surface, providing for continuous growth in operations, and promoting pioneering of Mars. However, executing a series of long duration missions to a single site is not the only option for human exploration of Mars that has been proposed. Other architectures have been evaluated that focus on missions with short duration surface stays, with each mission visiting a separate site on the surface. This type of architecture is less efficient in that elements are not typically reused from one mission to the next but requires a far less complex surface architecture. There are potentially valid arguments to be made that a short duration, multiple site approach could result in different types of advantages when compared to the long duration, single site approach to Mars exploration, particularly for initial human missions to Mars. These arguments revolve around four areas: Achieved Value, Risk Mitigation, Developmental Affordability, and Operational Affordability & Flexibility. The question of Achieved Value relates to the prioritization of goals for Martian exploration. As discussed, goals related to pioneering and expanding human presence are often referenced as justifications for the long duration approach. However, there are other competing goals, including science and exploration. While there is not a clear consensus among planetary scientists, many have argued that the value of being able to visit multiple sites could outweigh the value of continually visiting a single site. Risk Mitigation is a major concern for initial human missions to Mars. There are a number of hazards related to operating on the Martian surface that are not well characterized. It may be desirable to conduct a series of short duration missions to better understand the nature of these risks prior to committing to a long duration mission. Developmental Affordability relates to the ability of NASA and its partners to develop and deploy the proposed architecture. Any human missions to Mars will be among the most complex endeavors ever undertaken. The capabilities that must be developed to enable any human Mars missions are extremely challenging. The total design, development, test, and evaluation (DDT&E) budget required to develop just the essential capabilities alone will be substantial. If additional surface capabilities are required to support long duration surface stays, the development effort could be unaffordable. Operational Affordability & Flexibility relates to the continued costs to execute the Mars campaign. Long duration missions, even with some amount of in-situ resource utilization, require a significant level of resupply for every mission. This requires additional launches and in-space transportation assets, increasing the operational complexity and total operational cost. This paper will explore each of the four potential advantages of short duration missions in detail. The authors will present comparisons between proposed long duration and short duration architectures through an evaluation of relevant performance, cost, and risk metrics.

Stromgren, Chel↗
NASA NTRS2009

Employing Earned Value Management in Government Research and Design - Lessons Learned from the Trenches

To effectively manage a project, the project manager must have a plan, understand the current conditions, and be able to take action to correct the course when challenges arise. Research and design projects face technical, schedule, and budget challenges that make it difficult to utilize project management tools developed for projects based on previously demonstrated technologies. Projects developing new technologies by their inherent nature are trying something new and thus have little to no data to support estimates for schedule and cost, let alone the technical outcome. Projects with a vision for the outcome but little confidence in the exact tasks to accomplish in order to achieve the vision incur cost and schedule penalties when conceptual solutions require unexpected iterations or even a reinvention of the plan. This presentation will share the project management methodology and tools developed through trial and error for a NASA research and design project combining industry, academia, and NASA inhouse work in which Earned Value Management principles were employed but adapted for the reality of the government financial system and the reality of challenging technology development. The priorities of the presented methodology are flexibility, accountability, and simplicity to give the manager tools to help deliver to the customer while not using up valuable time and resources on extensive planning and analysis. This presentation will share the methodology, tools, and work through failed and successful examples from the three years of process evolution.

Simon, Tom↗
NASA NTRSDate not supplied

The Challenger disaster was caused by an Apollo decision

NASA’s view of risk changed between early Apollo and the Space Shuttle. Risk was a known serious problem at the beginning of Apollo and the risk estimates were disturbingly high. To avoid public concern, risk analysis was discontinued. Risk analysis was avoided in Shuttle, leading to an unnecessarily risky design. The immediate cause of the Challenger tragedy was the mistaken decision to launch in cold weather. The fundamental cause was the high risk of the Shuttle design. Before Challenger, management thought and testified that the probability of an accident was 1 in 100,000. After Challenger, Probabilistic Risk Analysis (PRA) found a roughly 1 in 100 chance of a Shuttle failure. The recent Orion design uses the safer Apollo approach, with a hardened capsule, launch abort escape, and the crew placed above the rocket tanks and engines. During Apollo it was estimated that, “assuming all elements from propulsion to rendezvous and life support were done as well or better than ever before, that 30 astronauts would be lost before 3 were returned safely to the Earth.” The chance of astronaut survival was only 10%. After the Apollo 1 tragedy, the awareness of risk led to an intense focus on achieving safety. “The only possible explanation for the astonishing success – no losses in space and on time – was that every participant at every level in every area far exceeded the norm of human capabilities.” During Apollo, a NASA PRA found that the chance of success was “less than 5 percent.” The NASA Administrator felt that “the numbers could do irreparable harm,” and discontinued numerical risk assessment.

Harry W Jones↗
DOE OSTI2023

Defect‐Free Sound Insulator Using Single Metal‐Based Friction Stir Process Array

Metals are excellent conductors for phonon transportation such as vibration, sound, and heat. Generally, metal sound insulators require multimaterial structure or defects and unimetal sound insulators are challenging. Therefore, a design of a defect-free sound insulator made by single alloys with multiple friction stir processes (FSPs) is proposed. Periodic friction stir processing can induce superlattice-like local mechanical properties’ modifications. By experimental acoustic characterization, it is observed that FSP can introduce clear acoustic–elastic property contrast on an aluminum plate by the presence of stir zone and heat-affected zones. In numerical simulations, the signature FSP-induced property profile is periodically and parallelly arranged on a long aluminum plate. The transmission gap frequencies are present on the frequency spectrum with the sound propagation direction perpendicular to the FSP paths. Disorder offsets on FSP periodicity are further introduced. Anderson localization is found on a resonance frequency, which provides −11 dB sound reduction by an exponential decay. Due to the finite design length, the slight disorder can also enhance sound insulation in the periodic transmission gap frequency. In conclusion, with analysis and comparison with different configurations, the best performance in the models can achieve −30 dB sound insulation in the 350 mm-long aluminum alloy plate with 14 parallel FSPs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Self–Healing and Stretchable Molecular Ferroelectrics with High Expandability

The interplay between crystal ordering and stretchability is frequently encountered in contemporary materials science, particularly in the case of ferroelectrics. The inherent dilemma arises when these materials need to withstand repetitive mechanical deformations or stretching without sacrificing their crystal integrity, all while retaining their remarkable ferroelectric properties and even exhibiting self-healing capabilities. This complexity further presents a significant challenge in the design and engineering of mechanically rigid molecular ferroelectric crystals, particularly for applications where both precise crystalline structure and mechanical adaptability are crucial. In this study, the humidity-controlled expansion and contraction, dissolution, and recrystallization of a self-assembled molecular ferroelectric-in-hydrogel framework are reported. Self-healing ferroelectric-in-hydrogel networks exhibit a recyclable humidity-tailored ionic conductivity from 2.86 × 10 –6 to 1.36 × 10 –5 S cm –1 , facilitating the stretchable piezoelectric sensing. Additionally, the dynamic bond reforming interactions are observed, leading to the tailoring of Young's modulus from 452 to 170 MPa, maintaining ferroelectricity under a strain of 20% with a piezoelectric coefficient of 15.7 pC N –1 . Upon lattice contraction, the molecular contacts undergo reforming, leading to the restoration of stretchable ferroelectrics/piezoelectrics and paving the way for stretchable bioelectronics for full-body motion monitoring. The capabilities highlighted here open avenues for stretchable and self-healing ferroelectric-in-hydrogel bioelectronic technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Powering ≈50 µm Motion by a Molecular Event in DNA Crystals

A major challenge in material design is to couple nanoscale molecular and supramolecular events into desired chemical, physical, and mechanical properties at the macroscopic scale. Here, a novel self-assembled DNA crystal actuator is reported, which has reversible, directional expansion and contraction for over 50 μm in response to versatile stimuli, including temperature, ionic strength, pH, and redox potential. The macroscopic actuation is powered by cooperative dissociation or cohesion of thousands of DNA sticky ends at the designed crystal contacts. The increase in crystal porosity and cavity in the expanded state dramatically enhances the crystal capability to accommodate/encapsulate nanoparticles/proteins, while the contraction enables a “sponge squeezing” motion for releasing nanoparticles. This crystal actuator is envisioned to be useful for a wide range of applications, including powering self-propelled robotics, sensing subtle environmental changes, constructing functional hybrid materials, and working in drug controlled-release systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Significantly Promoting the Thermal Conductivity and Machinability of Negative Thermal Expansion Alloy via In Situ Precipitation of Copper Networks

Rapid advancements in electronic devices yield an urgent demand for high-performance electronic packaging materials with high thermal conductivity, low thermal expansion, and great mechanical properties. However, it is a great challenge for current design philosophies to fulfill all the requirements simultaneously. Here, an effective strategy is proposed for significantly promoting the thermal conductivity and machinability of negative thermal expansion alloy (Zr,Nb)Fe 2 through eutectic precipitation of copper networks. The eutectic dual-phase alloy exhibits an isotropic chips-matched thermal expansion coefficient and a thermal conductivity enhancement exceeding 200% compared with (Zr,Nb)Fe 2 , along with an ultimate compressive strength of 550 MPa. The addition of copper reorganizes the composition of (Zr,Nb)Fe 2 , which smooths the magnetic transition and shifts it toward higher temperature, resulting in linear low thermal expansion in a wide temperature range. The highly fine eutectic copper lamellae construct high thermal conductivity networks within (Zr,Nb)Fe 2 , serving as highways for heat transfer electrons and phonons. The in situ forming of eutectic copper lamellae also facilitates the mechanical properties by enhancing interfacial bonding and bearing additional stress after yielding of (Zr,Nb)Fe 2 . This work provides a novel strategy for promoting thermal conductivity and mechanical properties of negative thermal expansion alloys via eutectic precipitation of copper networks.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Theoretical Investigation of the Adsorbate and Potential–Induced Stability of Cu Facets During Electrochemical CO 2 and CO Reduction

The activity and product selectivity of electrocatalysts for reactions like the carbon dioxide reduction reaction (CO 2 RR) are intimately dependent on the catalyst's structure and composition. While engineering catalytic surfaces can improve performance, discovering the key sets of rational design principles remains challenging due to limitations in modeling catalyst stability under operating conditions. Herein, we perform first-principles density functional calculations adopting implicit solvation methods with potential control to study the influence of adsorbates and applied potential on the stability of different facets of model Cu electrocatalysts. Using coverage dependencies extracted from microkinetic models, we describe an approach for calculating potential and adsorbate-dependent contributions to surface energies under reaction conditions, where Wulff constructions are used to understand the morphological evolution of Cu electrocatalysts under CO 2 RR conditions. Here we identify that CO*, a key reaction intermediate, exhibits higher kinetically and thermodynamically accessible coverages on (100) relative to (111) facets, which can translate into an increased relative stabilization of the (100) facet during CO 2 RR. Our results support the known tendency for increased (111) faceting of Cu nanoparticles under more reducing conditions and that the relative increase in (100) faceting observed under CO 2 RR conditions is likely attributed to differences in CO* coverage between these facets.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2023

Hourglass–Shaped Nanocages with Concaved Structures Based on Selective Self–Complementary Coordination Ligands and Tunable Hierarchical Self–Assembly

Three-dimensional (3D) structures constructed via coordination-driven self-assemblies have recently garnered increasing attention due to the challenges in structural design and potential applications. In particular, developing new strategy for the convenient and precise self-assemblies of 3D supramolecular structures is of utmost interest. Introducing the concept of self-coordination ligands, herein the design and synthesis of two meta-modified terpyridyl ligands with selective self-complementary coordination moiety are reported and their capability to assemble into two hourglass-shaped nanocages SA and SB is demonstrated. Within these 3D structures, the meta-modified terpyridyl unit preferably coordinates with itself to serve as concave part. By changing the arm length of the ligands, hexamer (SA) and tetramer (SB) are obtained respectively. In-depth studies on the assembly mechanism of SA and SB indicate that the dimers could be formed first via self-complementary coordination and play crucial roles in controlling the final structures. Moreover, both SA and SB can go through hierarchical self-assemblies in solution as well as on solid–liquid interface, which are characterized by transmission electron microscope (TEM) and scanning tunneling microscopy (STM). As a result, it is further demonstrated that various higher-order assembly structures can be achieved by tuning the environmental conditions.

3D metallo-supramolecules↗
DOE OSTI2020

Joining Dissimilar Materials via Rotational Hammer Riveting Technique

A mechanically robust joining method for Mg/Al and Mg/CFRP could enable multi-material assemblies that decrease vehicle weight while offering more flexibility for designers. However, certain challenges exist for joining Mg/Al and Mg/CFRP. Mechanical joining, such as conventional riveting, clinching and bolting do not form a metallurgical bond between the fastener and metal sheet being fastened. Large differences in physical and mechanical properties of metals and polymers make joining Al or Mg to CFRP challenging via various welding techniques. With solid-state and fusion based welding, rapid formation of brittle intermetallic compounds at the Mg/Al interface lead to interfacial fracture under mechanical loading. In this study, a Rotational Hammer Rivet (RHR) technique was developed to fabricate Mg/CFRP and Mg/Al joints. With RHR technique, direct joining between Mg/Al and Mg/CFRP were replaced by joining Mg rivet head and top Mg sheet. Through heat generated by plastic deformation of an Mg rivet, RHR creates a metallurgical bond between rivet head and Mg sheet which seals corrosive electrolyte from penetrating around the rivet head.

riveting, magnesium alloys, CFRP, Dissimilar Joini↗
DOE OSTI2024

Transition in ICF Capsule Implosions

Longstanding design and reproducibility challenges in inertial confinement fusion (ICF) capsule implosion experiments involve recognizing the need for appropriately characterized and modeled three-dimensional initial conditions and high-fidelity simulation capabilities to predict transitional flow approaching turbulence, material mixing characteristics, and late-time quantities of interest—e.g., fusion yield. We build on previous coarse graining simulations of the indirect-drive national ignition facility (NIF) cryogenic capsule N170601 experiment-a precursor of N221205 which resulted in net energy gain. We apply effectively combined initialization aspects and multiphysics coupling in conjunction with newly available hydrodynamics simulation methods, including directional unsplit algorithms and low Mach-number correction-key advances enabling high fidelity coarse grained simulations of radiation-hydrodynamics driven transition. Our presentation includes discussion of the capsule initialization and implosion dynamics, analysis of the vorticity production budget, transition signatures, quantities of interest—late-time ion temperature and fusion-neutron yield, numerical uncertainty quantification, and comparisons with NIF data.

42 ENGINEERING↗
DOE OSTI2020

Advanced Manufacturing of Printed Melt Wire Chips for Cheap, Compact Passive In-Pile Temperature Sensors

Melt wires are a passive sensor used to determine peak temperatures during a test. Traditional melt wires are commonly used in test reactor experiments such as in the Advanced Test Reactor (ATR). However, the conditions within a reactor present significant challenges towards test design due to space limitations and the harsh environment. For example, some test capsules have only a couple millimeters in diameter available for instrumentation, which is too small to accommodate a traditional melt wire package, and they are ultimately filled to capacity when they are immersed in molten metal. To enable instrumentation for space limited applications, peak temperature sensing capabilities paired with additive manufacturing options have been utilized to develop printed melt wires for peak irradiation temperature detection. Here, we report on the fabrication of miniaturized melt wire chips with a melting temperature ~960 °C with printed silver nanoparticle ink. This study will advance the development of unique temperature sensors capable of sensing user specified temperature ranges within the harsh environment of irradiation testing.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

MOF-Transformed In 2 O 3-x @C Nanocorn Electrocatalyst for Efficient CO 2 Reduction to HCOOH

For electrochemical CO 2 reduction to HCOOH, an ongoing challenge is to design energy efficient electrocatalysts that can deliver a high HCOOH current density (J HCOOH ) at a low overpotential. Indium oxide is good HCOOH production catalyst but with low conductivity. In this work, we report a unique corn design of In 2 O 3-x @C nanocatalyst, wherein In 2 O 3-x nanocube as the fine grains dispersed uniformly on the carbon nanorod cob, resulting in the enhanced conductivity. Excellent performance is achieved with 84% Faradaic efficiency (FE) and 11 mA cm –2 J HCOOH at a low potential of – 0.4 V versus RHE. At the current density of 100 mA cm –2 , the applied potential remained stable for more than 120 h with the FE above 90%. Density functional theory calculations reveal that the abundant oxygen vacancy in In 2 O 3-x has exposed more In 3+ sites with activated electroactivity, which facilitates the formation of HCOO* intermediate. Operando X-ray absorption spectroscopy also confirms In 3+ as the active site and the key intermediate of HCOO* during the process of CO 2 reduction to HCOOH.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Grain boundary segregation in BCC vanadium-based alloys: Quantum-accurate computed segregation spectra and targeted experimental validations

Grain boundaries are critically important to the material performance of fusion reactor materials such as vanadium, particularly mechanical properties and irradiation resistance. A key challenge to the design and control of grain boundaries in vanadium alloys is the lack of quantitative data on grain boundary segregation. In this study, we combine computational and experimental methods to address this gap. Furthermore, using a machine learning-accelerated quantum mechanics/molecular mechanics approach, we calculated the segregation spectra for 28 transition metal elements in polycrystalline vanadium, and validated these predictions experimentally for a subset of solutes that sample a range of segregation behavior, specifically zirconium, titanium, and tungsten, using analytical transmission electron microscopy. Furthermore, the agreement between experiment and theory highlights the predictive capability of our approach. Critically, this work provides a comprehensive database of quantum-accurate solute segregation enthalpies in vanadium, enabling the development of advanced alloys for fusion reactors applications.

Fusion materials↗