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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Automated phase segmentation and quantification of high-resolution TEM image for alloy design

In the alloy design and development process, a wealth of atomically resolved structural high-resolution transmission electron microscopy (HRTEM) images are produced. Identifying the different nano-precipitate phases and tracking their evolution under various compositions and during manufacturing or post-processing requires hundreds of HRTEM images and thousands of precipitates. The nanoscopic phase information labeling and analysis purely relies on humans are prohibitively costly and time-consuming, sometimes not reliable because of the lack of authoritative knowledge. Here, in this work, we develop a novel unsupervised machine learning approach coupled with adaptive computer vision techniques with features in the Fourier space to automatically determine the number of phases and segment/quantify the phases with nanoscale resolution, allowing for quantitative correlation between nanostructure formation, processing and functional properties. To automate the phase extraction/quantification and ascertain its applicability, we have applied the developed framework to the HRTEM images from several alloy systems, processing conditions, image magnifications, and phase types and morphologies (precipitates, nano-twins, stacking faults, crystalline matrix, and amorphous structures) for verification. This study paves the road for compression, visualization, and translation of raw image structural data into physically relevant information in real-time with minimal human supervision. It shows the promise of enabling high-throughput materials characterization for the acceleration of alloy manufacturing and design.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Strength-conductivity synergy via lean alloy design: A study on novel solid stir extrusion of an Al-2Cu-0.1 Nb-0.15Zr (~wt.%) alloy

Aluminum alloys find wide applications in power and transmission cables, and electrical conductors due to their advantageous properties of high electrical conductivity, and lower cost per unit. However, the lower tensile strength compared to copper poses a challenge for the mechanical stability of aluminum-based cables. In this study, we addressed this issue by adopting a process-based alloy design approach, creating a lean alloy with a dilute composition of Al-2Cu-0.1 Nb-0.15Zr (~wt.%). Here, the alloy was processed using a friction stir based novel SolidStir® (SSE) technique, followed by low-temperature aging. The resulting aluminum wire exhibited improved strength (240 MPa) while simultaneously enhancing electrical conductivity (64%IACS). The study employed computational simulations (Thermocalc) and experimental techniques (differential scanning calorimetry and transmission electron microscopy) to thoroughly investigate the microstructure. Microstructural examinations revealed that the precipitation kinetics in SSE and SSE+aged conditions played a significant role in enhancing strength and electrical conductivity. These findings demonstrate the successful achievement of high strength and high electrical conductivity in aluminum wire through a lean alloy design approach.

36 MATERIALS SCIENCE↗
DOE OSTI2019

ALLOY DESIGN AND DEVELOPMENT OF HIGH CR CONTAINING FECRAL FERRITIC ALLOYS FOR EXTREME ENVIRONMENTS

A new alloy design concept for creep- and corrosion-resistant, fully ferritic alloys was proposed for high-temperature structural applications in current/future fossil-fired power plants. The alloys based on Fe-30Cr-3Al (in weight percent) with minor alloying additions of Nb, W, Si, Zr and/or Y were evaluated with a design strategy for corrosion resistance though high Cr content, steam oxidation resistance through alumina-scale formation, and high-temperature creep performance through fine particle dispersion of Fe2(Nb,W)-type Laves phase in the BCC-Fe matrix, which target to be used in harsh environments such as combustion and/or steam containing atmospheres, at or above 700°C. The alloys consisted of Fe-30Cr-3Al-1Nb-6W with minor alloying additions exhibited a successful combination of oxidation/corrosion/creep-resistant performances comparable or superior to those of commercially available heat resistant austenitic stainless steels. An optimized thermo-mechanical treatment combined with selected minor alloying addition resulted in a refined grain structure with high thermal stability even at 1200°C, which improved room-temperature ductility without sacrificing the creep performance. The mechanism of grain refinement in the alloy system has been discussed.

Yamamoto, Yukinori↗
DOE OSTI2023

Data-driven analysis and prediction of stable phases for high-entropy alloy design

High-entropy alloys (HEAs) represent a promising class of materials with exceptional structural and functional properties. However, their design and optimization pose challenges due to the large composition-phase space coupled with the complex and diverse nature of the phase formation dynamics. In this study, a data-driven approach that utilizes machine learning (ML) techniques to predict HEA phases and their composition-dependent phases is proposed. By employing a comprehensive dataset comprising 5692 experimental records encompassing 50 elements and 11 phase categories, we compare the performance of various ML models. Our analysis identifies the most influential features for accurate phase prediction. Furthermore, the class imbalance is addressed by employing data augmentation methods, raising the number of records to 1500 in each category, and ensuring a balanced representation of phase categories. The results show that XGBoost and Random Forest consistently outperform the other models, achieving 86% accuracy in predicting all phases. Additionally, this work provides an extensive analysis of HEA phase formers, showing the contributions of elements and features to the presence of specific phases. We also examine the impact of including different phases on ML model accuracy and feature significance. Notably, the findings underscore the need for ML model selection based on specific applications and desired predictions, as feature importance varies across models and phases. This study significantly advances the understanding of HEA phase formation, enabling targeted alloy design and fostering progress in the field of materials science.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Rapid Bayesian High Entropy Alloy Designs Fabricated via Wire Arc Additive Manufacturing

Purpose: This project seeks to demonstrate a new high-throughput (rapid) alloy design technique applied to creating new high entropy alloys (HEAs) for extreme environments. High entropy alloys shift the design paradigm from being focused on a single principal element (e.g. nickel-based alloys) to target alloys that include high atomic fractions (X >10%) of multiple elements. These HEA materials can exhibit sluggish diffusion and enhanced corrosion resistance, ideal for potential applications in advanced ultra supercritical (A-USC) steam cycles for power generation. Scope: The addition of multiple elements in high atomic fractions creates an enormous design space that cannot easily be investigated by traditional material design strategies such as designed of experiments (DOE). This project utilizes a Bayesian machine learning algorithm that has been modified to work with calculation of phase diagrams (CALPHAD) software. This Bayesian algorithm reduces manual inputs and increase the likelihood of achieving an optimal solution. Compositional inputs to this algorithm will be assessed using existing material property models for high temperature strength and corrosion resistance. The target for alloy performance will be a 15% (~100 ⁰C) increase in allowable service temperature beyond heat-resistant stainless steels while maintaining or improving alloy cost and corrosion resistance. Haynes 230 was selected as a baseline, which is 57 wt% Ni with 22 wt% Cr 14 wt% W, and 2 wt% Mo as solid solution strengtheners. In addition to rapid design via Bayesian machine learning, the alloys were rapidly fabricated using a multi-wire arc additive manufacturing (mWAAM) technique which allows for precise control of alloy composition and assessing of alloy design “windows” to study composition effects. Build speeds for wire-arc additive processes are among the highest for additive technologies enabling rapid and reliable sample fabrication when compared to conventional methods such as arc button melting. The mWAAM samples will be rapidly characterized via instrumented indentation for room temperature modulus and strength and for elevated temperature strength via hot hardness tests. After being screened with hardness testing, potential alloys will be further evaluated with conventional microscopy techniques including scanning electron microscopy (SEM) and transmission electron microscopy (TEM) to assess agreement with modeling results. The most promising compositions will also be evaluated by printing full sized tensile specimens for mechanical behavior tests at elevated temperatures. Results: Bayesian machine learning of a single performance function was initially used to optimize five performance metrics: 1) single phase stability, 2) yield strength, 3) creep resistance (low diffusion coefficient), 4) freezing range (weldability), and 5) material cost. The single performance function was suboptimal as assumptions had to be made about the results while formulating the optimization. A goal-oriented Bayesian optimization strategy (Hanaoka, 2021) was implemented with CALPHAD for use with the five metrics above. This multi-objective Bayesian optimization (MOBO) enabled the design of NiCrCoFe alloys with V and W additions. A base composition of NiCoCr was selected as Ni provides a stable FCC matrix, Cr aids corrosion/oxidation resistance, and Co is a solid-solutions strengthener that also improves creep by increasing the activation energy. Fe helps reduce diffusion coefficients and cost. Finally, V and W were selected for their reasonable solubility and high atomic misfit to aid in solid solution strengthening. Cracking of the mWAAM specimens was an early issue, and the Easton solidification cracking model (Easton et al., 2014a) was selected for addition to the MOBO function. High performing alloys fabricated by mWAAM included Ni 28 Cr 25 Co 26 Fe 15 V 8 and Ni 62 Cr 18 Co 1 Fe 3 W 15 . It was observed that even after adapting the mWAAM process for W, the W did not fully dissolve. To fully evaluate the Ni 62 Cr 18 Co 1 Fe 3 W 15 composition, a cored wire (80-20 NiCr sheath/powder core) was manufactured and printed via WAAM, and HIP’ing was utilized to homogenize and densify the printed alloy. The V and W alloys produced met metrics 1 (solid solution), 4 (solidification cracking), and 5 (cost). However, an unmodeled mechanism of thermal stress cracking was identified in the WAAM produced materials, perhaps exacerbated by the lack of grain boundary strengthening elements (B, C). Conclusions & Recommendations: A high-throughput (rapid) alloy design technique was applied to designing and manufacturing new high entropy alloys (HEAs) for extreme environments utilizing MOBO and mWAAM. The developed process was rapid and effective in addressing the mechanisms included in the model. The lack of grain boundary strengthening element additions (e.g., B, C) was a simplification that likely produced thermal stress cracking that turned into a large part of the investigation. Additions on the order of 0.005 wt% B and 0.05 wt% C likely would have minimized thermal stress grain boundary cracking. Overall, the high throughput design strategy is promising for rapid design of metrics-driven alloys for advanced ultra supercritical (A-USC) steam cycles for power generation. The MOBO and mWAAM process could be commercialized to accelerate metrics-driven alloy design. In addition, the cored-wire process utilized for scale-up is a promising high-volume process for WAAM alloy development and scale-up.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Denoising diffusion probabilistic models for generative alloy design

Inverse material design is an extremely challenging optimization task made difficult by, in part, the highly nonlinear relationship linking performance with composition. Quantitative approaches have improved significantly owing to advances in high throughput experimentation and computational thermodynamics. However, existing physics-based tools are mostly forward models; input a chemistry and obtain a prediction. More recently the materials community has leveraged advances in the machine learning community to establish novel inverse design frameworks. Very recently denoising diffusion probabilistic models have been shown to be extremely powerful generators producing synthetic data of various modalities e.g. images, text, audio, tables, etc.. In this work a novel framework for alloy design and optimization is proposed leveraging these class of models. Five key generative tasks are demonstrated (1) unconditional generation (2) composition conditioned generation (3) property conditioned generation (4) multi-feedstock conditioned generation and (5) generative optimization. These methods were tested on three case studies: high entropy alloy design, superalloy binder jet additive manufacturing, and in-situ dual-feedstock wire-arc additive manufacturing. Results indicate that the established models are extremely flexible, expressive, and robust. The architecture’s flexibility and training procedure empower the model to learn complex intra-compositional and composition-property relationships. Furthermore, the probabilistic nature of these models makes them well suited for addressing solution non-uniqueness and tackling uncertainty quantification tasks. While the fidelity and quantity of the underlying training data is paramount, we envision that future alloy design frameworks will make extensive use of these kinds of machine learning models as “search” tools bolstering the utility of experimental and computational approaches.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The Novel Hybrid Ab Initio Model of High-Performance Structural Alloys Design for Fossil Energy Power Plants

The current project developed a novel HT-CALPHAD/DFT approach, which can quickly design new high-performance structural alloys for the application of FE power plants. The PI will mainly take charge of high-throughput DFT simulations and computational thermodynamics of the selected multicomponent alloy systems for the FE power plant applications. At the end of the project, a novel hybrid model based on high throughput CALPHAD/DFT simulations and computational thermodynamics will be developed to provide guidance on how to identify multi-component new high-performance structural alloys with much less computational effort needed. It will address the extensive computation time needed for DFT on the new alloys design. In addition, it will also address the well-known headache of DFT, i.e. how to make the accurate prediction of the high-temperature equilibria. The novel hybrid model the PI proposed will not only be applied to the design of high-performance structural alloys in FE power plants but in many different applications, such as nuclear reactors. This hybrid modeling approach includes four sections: 1) HT-CALPHAD modeling of Al-Co-Cr-Ni-Fe system with FCC and BCC phase. In this section, 3561 non-equiatomic compositions were randomly generated in order to investigate the phase stability of single FCC and BCC phases. Meanwhile, we proposed a data screening procedure to screen out the good candidates within these compositions, considering the temperature range, average density, and melting temperature, etc. 2) Investigation of FCC-Cr lattice stability in Fe-Cr system. We systematically assessed the reliability of FCC-Cr lattice stability derived by DFT and CALPHAD approaches. Meanwhile, the Fe-Cr binary system was chosen as a case study to verify the Cr lattice stability obtained by both approaches. 3) High-throughput DFT modeling on elastic properties of Al-Co-Cr-Ni-Fe systems. We predicted and established the FCC quinary elastic constant database of the Al-Co-Cr-Fe-Ni systems at 0K by using special quasi-random structure (SQS) approach. The predictions will start with pure elements of Al-Co-Cr-Fe-Ni system and will be continued with binaries, ternaries, quaternaries, and finally the quinary compositions. 3) Modeling of temperature-dependent elastic properties in Al-Co-Cr-Ni-Fe systems. In this part, we predict the thermal expansion coefficient and elastic stiffness coefficient as a function of temperature by applying quasiharmonic approximation. With this approach, the elastic properties of HEAs at elevate temperature can be estimated.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

Thermodynamic Modeling of the Al-Ce-Cu-Mg-Si System and Its Application to Aluminum-Cerium Alloy Design

Recently discovered AlCe alloys have shown promise in a number of applications, but the propensity of Ce to react with Al and other alloying elements can complicate the phase equilibria and design approach. To solve this, the CALPHAD method is used to explore an alloy within the quinary Al-Ce-Cu-Mg-Si system by developing a thermodynamic database with self-consistent parameters. The database includes a description of all 10 binary systems and 8 ternary systems consisting of: (i) 6 Al-containing ternaries (Al-Ce-Cu, Al-Ce-Mg, Al-Ce-Si, Al-Cu-Mg, Al-Cu-Si and Al-Mg-Si); and (ii) 2 additional ternaries that include Mg and Si (i.e., Ce-Mg-Si and Cu-Mg-Si). The thermodynamic description for the Al-Ce-Mg and Al-Mg-Si systems were reassessed to ensure consistency with the binary systems and the Ce-Mg-Si system is presented for the first time and compared to theoretical data from DFT (Density Functional Theory). In addition to the ternary interactions, the quaternary compound Al3Cu2Mg9Si7 and solid solution extending from the ternary Al2CuMg phase (Al,Si)2CuMg are incorporated. The CALPHAD method is employed and leveraged through the use of a Materials Design Simulator (MDS) to accelerate the design of novel aluminum-cerium-based alloys. The combination of a CALPHAD-based framework with experimental efforts and industrial insight permits the development of three new Al-Ce alloys: Al-3.5Ce-0.4Mg-7Si (Ce-modified A356), Al-5Ce-1Cu-0.5Mg-10Si and Al-19Ce-0.9Mg-1.1Si.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Designing alloys with process-mapping AI pre-trained on empirical knowledge

<span style="font-family: Calibri, sans-serif; font-size: 12pt;">Accelerated materials design should match the recent trends in the product development cycles. Materials data analytics can be used to significantly shorten development time of specialized alloys needed for next generation energy applications. However, it faces a challenge of scarce data available for training ML models. Incorporation of the domain knowledge into deep-learning graph structure via fuzzy pre-training and causal process imitation presents a viable approach to developing accurate data-driven models and reliable alloy design tools, with limited datasets. Artificial Intelligence (AI) was used in this study to incorporate such knowledge in the domain-specific computational tool, pyroMind. The tool provides not only novel design ideas but also their interpretation via physics and engineering concepts.</span>

Romanov, Vyacheslav↗
DOE OSTI2026

A robust alloy design (RAD) strategy for next-generation (IV) nuclear fission reactors

Next-generation nuclear reactors demand structural materials capable of withstanding extreme conditions, including high temperatures, intense neutron flux, and corrosive environments. Multi-Principal Element Alloys (MPEAs) have emerged as promising candidates due to their exceptional radiation tolerance, thermal stability, and compositional flexibility. This study introduces a versatile and customizable Robust Alloy Design (RAD) strategy for systematically designing MPEAs for GEN-IV reactor fuel cladding. The RAD framework integrates nuclear-relevant selection criteria, empirical parameter assessments, and high-throughput CALPHAD simulations to efficiently narrow compositional space and identify stable alloys. A unified RAD score developed for the first time, combines key performance metrics, including fuel-clad chemical interaction (FCCI), neutron absorption cross-section (NAC), valence electron configuration (VEC), and melting point factor (MPF), into a flexible ranking system adaptable to reactor-specific priorities. Among 724 candidates, V555(5Al–5Cr–5Fe–85V) emerged as the top alloy, validated experimentally with a homogeneous single-phase BCC microstructure and superior mechanical properties (nano-indentation: 3.389 ± 0.258 GPa; Vickers hardness: 240 ± 6.7 HV), significantly outperforming Zircaloy-4 and V-4Cr-4Ti. Importantly, the RAD strategy is not limited to nuclear applications; its customizable weighting system enables scalability to other extreme environments. This adaptability positions RAD strategy as a versatile tool for advanced materials design across multiple industries.

Alloy design↗
DOE OSTI2019

Validation of an alloy design strategy for stable Fe–Cr–Al–Nb-X ferritic alloys using electron microscopy and atom probe tomography

The Fe–Cr–Al–Nb ferritic alloys strengthened by A₂B Laves phases, with superior oxidation and corrosion resistance, are being considered for high temperature operation within fossil-fired steam power plants to increase process efficiency and reduce CO₂ emissions. In this paper, new sets of alloys based on Fe–30Cr–3Al–1Nb (in weight percent) were designed with (i) a high microstructural stability of Laves phase precipitates in a BCC-Fe matrix and (ii) reduced precipitate free zones along the grain boundaries, targeting an operating temperature of 700 °C. Two alloys with titanium or tungsten additions were down-selected through thermodynamic calculations with a design strategy to maximize the amount of Laves phase at 700 °C and lower the BCC solvus temperature. To validate this design strategy, the candidate alloys were cast, heat treated and aged at 700 °C, and the resulting microstructure was characterized using scanning electron microscopy and atom probe tomography. The alloys with titanium addition (1 wt%) showed monotonic precipitate coarsening. On the other hand, the alloys with tungsten addition (6 wt%) showed a reduced coarsening rate of Laves phase precipitates in the matrix up to 1008 h aging, whereas an acceleration of the precipitate coarsening after that. Atom probe tomography of this alloy revealed the formation of a core-shell precipitate structure with a Nb/Si rich core and W-rich shell, while the alloy with Ti-addition did not show the core-shell structure. The detailed characterization results revealed that the core-shell structure was strongly correlated with the observed two-step coarsening mode in the tungsten containing alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Gas nitriding behavior of refractory metals and implications for multi-principal element alloy design

Multi-principal element alloys (MPEAs) comprise a large, flexible compositional space that enables tuning of their chemistry, structure, and properties. Here, to facilitate the development of nitriding-based surface-enhancement strategies that harness a broad compositional space, this study examined the gas nitriding behavior of Hf, Mo, Nb, Ta, Ti, and Zr as a function of time, temperature (750 and 1000 °C), and nitriding potential (i.e. ammonia-to-hydrogen ratio). These metals were selected because they have a strong driving force to form nitrides, and appear in many promising refractory MPEA compositions. The nitriding temperatures were selected based on the phase transformation temperature of Ti and Zr, and the nitriding potentials were chosen such that all elements are expected to form nitrides. Mass gain measurements indicate that all six elements follow parabolic kinetics. The microstructure observations and quantitative microchemical analysis show formation of dense and well-adhered compound layers for Mo, Nb, and Ta. Thick diffusion zones appear in Hf, Ta, Ti, and Zr, and diffusion coefficients were fit to the composition profiles. Partial delamination of the compound layer occurred for Ti and Zr. Peak hardness values above 30 GPa are obtained in the dense compound layers, and the solute hardening of the underlying alloy is correlated with the nitrogen content. The results provide insight into the dynamics of nitride compound formation relative to interstitial dissolution of nitrogen, and are discussed in the context of MPEA composition and processing design.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Coupling Thermomechanical Processing and Alloy Design to Improve Textures in Mg-Zn-Ca Sheet Alloys

Abstract The effect of Ca and Zn additions on the microstructure and texture evolution during thermomechanical processing of Mg-Zn-Ca sheet alloys was systematically investigated and quantified. Plane strain compression testing in a Gleeble thermomechanical simulator was used to physically simulate a 10-pass rolling schedule, while allowing for careful control and monitoring of the processing parameters. Textures in the as-deformed ternary alloy samples demonstrate a weak maximum basal intensity and spreading in the transverse direction. Increasing the Zn content to 3.2 wt.% in the ternary alloys resulted in samples that exhibited weak textures in the as-deformed state. Importantly, static recrystallization (SRX) during post-deformation annealing of these alloys promoted a desirable annular texture, with the c -axis tipped from the normal direction and a lower basal texture intensity. The evolution in texture during SRX is associated with as-deformed microstructures with broad grain orientation spreads and a low degree of recrystallization.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Computational thermodynamics-guided alloy design and phase stability in CoCrFeMnNi-based medium-and high-entropy alloys: An experimental-theoretical study

A computational thermodynamics approach has been employed to design CoCrFeMnNi-based medium- and high-entropy alloys (M/HEAs) with systematically varied compositions (Co(( 80-X )/ 2 )Cr(( 80-X )/ 2 )Fe X Mn 10 Ni 10 with x = 30, 40, and 50 at.%) and phase stability. Since the formation of sigma phase, usually brittle and undesirable, is a common concern, when this class of alloys is subjected to elevated temperatures (600–1000 °C), predicting its formation becomes essential. Thus, its formation and the phase equilibria were studied using the CALPHAD method, and two empirical methods, namely, valence electron concentration (VEC) and paired sigma-forming element (PSFE). Isothermal aging treatments at 900–1100 °C for 20 h were performed, since CALPHAD and VEC/PSFE predictions diverged. Both prediction methods were compared with experimental characterization by a combination of scanning electron microscopy and high-energy synchrotron X-ray diffraction. In conclusion, the predictions from the VEC/PSFE and CALPHAD calculations (depending on the database used) were shown to be quite accurate.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Development of a thermodynamic database for a new fuel alloy design

The scope of the FY17 milestone involved the development of a thermodynamic database for the Mo-Ti-Zr ternary system to support the design of new pseudo-binary actinide-M fuel alloy, where M is a ternary metallic additive composed of Mo, Ti and Zr. Optimization of thermodynamic parameters for the three binary subsystems, Mo-Zr, Mo-Ti and Zr-Ti, has been performed using the CALPHAD (CALculation of PHAse Diagrams) approach with inputs from both experiments gathered from the literature and density functional theory (DFT) total energy calculations performed in this work. Using the present database, the stability range of the bcc phase in the Mo-Ti-Zr ternary system is predicted and the results are in very good agreement with available experimental data at 600°C and 750°C. The present work can directly contribute to the future development of a multicomponent thermodynamic database for the quaternary U-Mo-Ti-Zr system.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Micro-Mechanically Guided High-Throughput Alloy Design Exploration Towards Metastability-Induced H Embrittlement Resistance

We develop a high-throughput approach for studying H embrittlement (HE)-resistance in alloys, which is based on combinatorial compositional screening of metastability effects by in situ scanning electron microscopy H-analyses. The project objective included: (i) technique development of high-throughput screening (HTS) for HE-resistance, (ii) discovery of new metallic materials with superior HE-resistance, (iii) Multiscale verification of HE-resistance of the new alloys and H-barrier layers, from atomic scale to an engineering scale. The investigation focused on a model system that enables exploration of different metastable states in Fe-based complex-concentrated alloys. Composition spread islands with hundreds of varying compositions are fabricated on a single substrate using a combinatorial co-sputtering technique. To screen these alloys, we developed and employed a home-built SEM-based integrated analysis system capable of characterizing H-permeability, H-trapping, H-influence on mechanical properties, and other material properties, as well as atomistic to continuum simulations to study the underlying physics.

08 HYDROGEN↗
DOE OSTI2023

Alloy designs for high temperature Mo-base systems

For high temperature applications Mo base alloy requirements include both superior structural performance and environmental resistance. To address these requirements alloys in the Mo-Si-B system and refractory multi-principal element alloys (RMPEA) are being developed that exhibit a promising potential, but also have some remaining challenges to improve ductility, lower density and enhance environmental resistance. In the Mo-Si-B system microstructures with a Mo solid solution (Moss) Mo 3 Si and Mo 5 SiB 2 (T2) phases have been the focus of attention. However, the Si solubility in the Moss phase diminishes the ductility and toughness. In order to address this issue a new design based upon Moss, Mo 2 B and T 2 phases lowers the Si solubility in the Moss to improve ductility while the T 2 phase maintains the oxidation performance. Selected additions of Al and Ti enable a density reduction to below 8 g/cm 3 . The RMPEA designs for Mo-rich alloys provide for excellent structural performance, but the complex oxidation products provide no protection. However, in this case a new coating design has been introduced that provides the required environmental resistance.

36 MATERIALS SCIENCE↗