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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 OSTI2025

Effect of annealing on the tribological behavior of Zr-based bulk metallic glass

Bulk Metallic Glasses (BMGs) are promising materials for several applications owing to their high elastic limit and resistance to permanent deformation. However, BMGs have lower wear resistance than their crystalline counterparts during dry sliding. The formation of a composite material with crystalline phases dispersed in the BMG matrix through devitrification and partial crystallization at elevated temperatures has recently been proposed as an effective way to improve the wear resistance. However, our understanding of the origin of the improved wear behavior of annealed BMGs is still elusive. Here, a systematic evaluation of the effect of annealing temperature (from temperatures lower than the BMG glass transition temperature to temperatures higher than the BMG recrystallization temperature) on the friction and wear response of a Zr-based BMG, namely Vit105 (Zr 52.5 Cu 17.9 Ni 14.6 Al 10 Ti 5 ), was performed. The results indicate that annealing Vit105 improves its wear resistance while also reducing the steady-state friction response when the annealing temperature is close to the glass transition temperature. Notably, the formation of a transfer film on the sapphire countersurface is highly dependent on the applied normal load and sliding time. Finally, the wear mechanism was found to be strongly dependent on the annealing temperature as a transition from a predominantly adhesive wear mechanism to an abrasive-dominated one was observed as the annealing temperature crossed the glass transition temperature. Altogether, the results of this work aid to our understanding of the tribological behavior of Zr-based BMGs in general, while also providing clues to strategies for the effective use of BMGs in tribological applications.

Lien, Hsu-Ming [Univ. of Texas, Austin, TX (United↗
DOE OSTI2024

A prediction model of failure threshold for shear deformation in a Zr-based bulk metallic glass

The failure of bulk metallic glasses (BMGs) during plastic deformation at room temperature is abrupt and instantaneous, while the analysis of precursor information based on avalanche events helps predict catastrophic failure. An acoustic emission (AE) signal can provide accurate precursor information for material failure, due to its sensitive and high fast calculation ability. In the current study, AE monitoring tests are carried out during uniaxial compression tests of BMGs at different strain rates. The AE experimental failure threshold, E max , is proposed on the basis of AE cumulative energy, which reflects the intensity of damage evolution at different loading conditions. Compared with the critical shear band velocity (CSBV) associated with stick-slip dynamics of serrated flow, E max is a more sensitive failure parameter since it is connected with the local microscopic changes that occur during the material response process. Here, the E max is obtained prior to reaching the CSBV since the calculation of these two avalanches analysis focuses on the different stages of shear band growth. In particular, AE events are related to the “dry” friction process in the first stage, however, the CSBV is responsible for the “viscous” glide in the second stage. Therefore, Emax is not affected by the complex interactions between the shear bands during the stick-slip process. The maximum avalanche of serrated flow, S max , is proposed as the experimental failure threshold, which depends on the applied strain rate as S max ~ $\dot{ε}$ –λ . According to the relationship of E max and S max , the theoretical failure threshold, E max , follows a criterion E max = 2545$\dot{ε}$ –λ - 4468, where λ is equivalent to 0.15 for this work. Finally, combining the different calculations and AE measurements, this model gives new insights to predict the deformation failure behavior of Zr-based BMGs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Medium-range order and compositional correlation in metallic glasses

The compositional atomic ordering in metallic glasses was studied by simulation focusing on the medium-range order (MRO). Many metallic alloy liquids and glasses show MRO characterized by the oscillations in the atomic pair-distribution function (PDF) beyond the first peak, which decay exponentially with distance. To study the effects of the local chemical order on MRO, we examine the compositionally resolved PDF and its MRO for models of various binary metallic alloy glasses. We show that compositional ordering is limited mostly to the nearest-neighbor atoms and the MRO is largely independent of the compositional order. For some elements that strongly repel each other in the alloy, a second MRO periodicity is observed owing to the distinct correlations among them. These results are discussed in light of the idea that the MRO oscillations in the PDF describe the correlations in the atomic density fluctuations, rather than the detailed local atomic structure.

Atomic structure↗
DOE OSTI2025

Anisotropic structure in a vapor-deposited Pd-based metallic glass

The understanding of the structure of amorphous solids beyond nearest-neighbors has long been sought after. While recent works have demonstrated evidence for medium-range ordering and its importance for the physical properties of glassy systems, few have investigated mesoscopic structural correlations beyond a few nanometers. In this work, combining X-ray nano-diffraction with high-energy X-ray total scattering with a small focus, we have not only found structural anisotropy in a vapor-deposited Pd 77.5 Cu 6 Si 16.5 metallic glass sample which appears to show two distinct and well-defined structures in different directions, but also obtained detailed characterizations of this anisotropic structure in real space. Upon annealing, the sample loses the long-range anisotropy, and at the same time, it appears to densify with a contraction of higher-order coordination shells. In light of recent works, our results may indicate a transition between two structures in the sample with different densities, medium-range ordering, and degrees of anisotropy. We expect these results to be relevant to a larger family of metallic glass systems, where similar discoveries may be made with the use of high-quality, small-focus X-ray beams.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Harnessing graph convolutional neural networks for identification of glassy states in metallic glasses

Graph Convolutional Neural Networks (GCNNs) have emerged as powerful tools for analyzing materials. In this study, we employ GCNNs to examine structural characteristics of CuZr metallic glasses (MGs) and identify their states. We use molecular dynamics to simulate the quenching process of CuZr, using cooling rates ranging from 10 9 to 10 15 K/s, to produce six unique glassy states. For each state, we create a dataset comprising 1,800 distinct samples. We evaluate the effectiveness of various GCNNs, including Graph Attention Neural Network (GANN), Graph Sample and AggreGatE (GraphSAGE), Graph Isomorphism Network (GIN), and Relational Graph Convolutional Neural Network (RGCN). GANN and GraphSAGE demonstrate comparable performance, achieving an overall accuracy of 81% in classifying the MG states. Furthermore, these results underscore the potential of GCNNs to detect subtle structural variances in disordered materials and point to broader application of deep learning in the analysis of MGs and other amorphous substances.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Intermittent cluster dynamics and temporal fractional diffusion in a bulk metallic glass

Glassy solids evolve towards lower-energy structural states by physical aging. This can be characterized by structural relaxation times, the assessment of which is essential for understanding the glass’ time-dependent property changes. Conducted over short times, a continuous increase of relaxation times with time is seen, suggesting a time-dependent dissipative transport mechanism. By focusing on micro-structural rearrangements at the atomic-scale, we demonstrate the emergence of sub-diffusive anomalous transport and therefore temporal fractional diffusion in a metallic glass, which we track via coherent x-ray scattering conducted over more than 300,000 s. At the longest probed decorrelation times, a transition from classical stretched exponential to a power-law behavior occurs, which in concert with atomistic simulations reveals collective and intermittent atomic motion. Our observations give a physical basis for classical stretched exponential relaxation behavior, uncover a new power-law governed collective transport regime for metallic glasses at long and practically relevant time-scales, and demonstrate a rich and highly non-monotonous aging response in a glassy solid, thereby challenging the common framework of homogeneous aging and atomic scale diffusion.

42 ENGINEERING↗
DOE OSTI2024

Continuous polyamorphic transition in high-entropy metallic glass

Polyamorphic transition (PT) is a compelling and pivotal physical phenomenon in the field of glass and materials science. Understanding this transition is of scientific and technological significance, as it offers an important pathway for effectively tuning the structure and property of glasses. In contrast to the PT observed in conventional metallic glasses (MGs), which typically exhibit a pronounced first-order nature, herein we report a continuous PT (CPT) without first-order characteristics in high-entropy MGs (HEMGs) upon heating. This CPT behavior is featured by the continuous structural evolution at the atomic level and an increasing chemical concentration gradient with temperature, but no abrupt reduction in volume and energy. The continuous transformation is associated with the absence of local favorable structures and chemical heterogeneity caused by the high configurational entropy, which limits the distance and frequency of atomic diffusion. As a result of the CPT, numerous glass states can be generated, which provides an opportunity to understand the nature, atomic packing, formability, and properties of MGs. Moreover, this discovery highlights the implication of configurational entropy in exploring polyamorphic glasses with an identical composition but highly tunable structures and properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Infinitely rugged intra-cage potential energy landscape in metallic glasses caused by many-body interaction

The absence of translational symmetry in glassy materials poses a significant challenge in establishing effective structure-property relationships in real space. Consequently, the potential energy landscape (PEL) in phase space is widely utilized to comprehend the complex phenomena in glasses. The classical PEL features a two-scale profile comprising mega-basins and sub-basins, corresponding to α-relaxations (e.g. glass transition) and β-relaxations (e.g. local cage-breaking atomic rearrangements), respectively. Recent studies, however, reveal that sub-basins are not smooth and contain finer structures, the origins of which remain elusive. Here we probe the smoothness of sub-basin bottoms in glasses' PEL by introducing small intra-cage cyclic loading and then measuring the net changes in atomic-level stresses. Compared to glasses with pair interaction, glasses with many-body interaction exhibit orders-of-magnitude larger and loading-dependent stress changes even before the first cage-breaking event takes place, which reflect much more feature-rich sub-basins. We further demonstrate this stark contrast stems from the spatial distribution of individual atom's constraining force field. Specifically, at vanishing perturbations, many-body interactions disrupt the positive-definite synchrony in energy variations of the perturbed atom and the whole system, causing inherently less confined atomic responses and infinitely rugged sub-basins. The implications of these findings for the selective addition or removal of fine structures in the PEL and the subsequent tuning of glassy materials' responses to external stimuli are also explored.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Explainable machine learning reveals that local structural motifs encode the thermodynamic state across the CuZr metallic glass-forming range

Metallic glasses derive their properties from the statistics of local atomic motifs rather than from long-range order, yet a quantitative, chemistry-specific link between motif populations and the underlying glassy state has remained elusive. In this work we combine large-scale molecular dynamics, Voronoi tessellation, deep neural networks, and SHapley Additive exPlanations (SHAP) to identify which local structural motifs define the glassy state of Cu—Zr metallic glasses. A dataset of 17,180 atomistic configurations spanning ten compositions (Cu 20 Zr 80 –Cu 80 Zr 20 ) and four quench rates (10 9 –10 12 K/s) is used to train a feed-forward neural network that regresses temperature across the 50–2000 K liquid–supercooled–glass range, achieving a mean absolute error of 19.89 K and R 2 = 0.9974, confirming that the local structural state is faithfully encoded in motif-level structure. SHAP analysis then reveals that a tightly coupled near-icosahedral family of motifs (coordination numbers (CN) 11–13, including the full icosahedron 001200 and its single-atom-perturbation sibling 10930) collectively encodes the thermodynamic state of the system across the full glass-forming range. The CN = 11–13 ordered members carry negative SHAP values at high populations, tracking the most deeply-quenched configurations, while 10930 shows the reversed signature consistent with its role as a soft-spot host whose population shrinks as the icosahedral network deepens. The analysis demonstrates that explainable machine learning can isolate the minimal motif vocabulary defining the glassy state and recovers the near-icosahedral building blocks previously identified by data-driven analyses of Cu—Zr. The approach provides a general, chemistry-specific route for characterizing the structural state of disordered materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Feasibility of Metal Oxide Glasses and Polymer Membranes as Sorbents for Gaseous Oxidized Mercury

Mass spectrometry methods are currently under development by the atmospheric mercury (Hg) research community to elucidate the identity of atmospheric oxidized mercury (Hg II ) compounds. Due to high instrument detection limits, materials that can quantitatively preconcentrate atmospheric Hg II without facilitating compound-altering chemical reactions are needed to support these methods. Cation exchange membranes (CEM) and nylon membranes are currently used to preconcentrate ambient Hg II for concentration measurements and Hg II compound estimation, respectively. However, CEM and nylon membranes are poor candidates for observations by mass spectrometry methods due to release of interfering compounds upon heating; glasses do not have this problem. Here, three metal oxide glasses were explored as potential alternatives for Hg II preconcentration for future use with mass spectrometry methods: calcium phosphate (CaP), iron phosphate (FeP), and calcium aluminate (CaAl). The glasses demonstrated quantitative selective capture of HgBr 2 without capture of Hg 0 . Under ambient conditions, the CaP, FeP, and CaAl sorbed 36.4 ± 12.6% of the total HgII as the CEM. However, when Hg concentrations were normalized to surface area, CaP, FeP, and CaAl sorbed more HgBr 2 in the laboratory and ambient HgII compared to CEM. The CEM and CaP retained similar concentrations of HgBr 2 when preloaded samples were deployed in the field. Additionally, a permeation tube-based calibrator was used to load sorbents with HgBr 2 for investigation of HgII retention on CEM and thermal desorption profile changes on nylon membranes during active sampling. Nylon membranes were purchased from three vendors and used to compare HgBr 2 retention; a different HgBr 2 thermal desorption profile was achieved for each vendor’s nylon membrane.

Amides↗
DOE OSTI2025

Tailoring Cu-Zr gradient nanoglass structures: Influence of nanoparticle size and cooling rates on glass-glass interfaces

The study of gradient nanoglasses (GNGs) has gained attention due to their unique mechanical properties and potential applications in advanced materials. This study employs molecular dynamics simulations to synthesize a GNG using Cu-Zr metallic glass nanoparticles (NPs) sized from 3 to 15 nm. The NPs were produced by melting and quenching metallic clusters at a relatively slow quench rate of 10 9 K/s. The synthesis of GNG is elucidated along with the characterization of its heterogeneous metallic glass nanostructure. A seamless GNG structure is formed through cold compression of Cu 64 Zr 36 amorphous NPs of varying sizes. The influence of NP size on the GNG structure is investigated, utilizing deeply relaxed NPs, which exhibit a characteristic Cu segregation pattern on their surfaces. The results highlight an increase in structural heterogeneity due to heterogeneous mass transport and the development of local composition and density variations caused by Cu segregation at glass-glass interfaces (GGIs). A reduction in NP size is correlated with decreased Cu atomic displacements and local density at GGIs, suggesting that larger NPs may produce stronger GGIs. This research presents a novel methodology for synthesizing heterogeneous metallic glasses, demonstrating the capacity to control and customize nanostructure heterogeneity through the manipulation of NP sizes and cooling rates. Furthermore, these findings enhance our understanding of structural evolution during nanoglass synthesis and lay the foundation for further exploration in nanomaterial synthesis and characterization.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Creep in multi-principal element materials –– A review

The ongoing push towards enhanced energy efficiency and reduced emissions has necessitated the creation of materials with superior performance, especially under extreme conditions. Modern industries, such as aerospace, energy production, and nuclear power, rely heavily on materials that can withstand elevated temperatures without compromising structural integrity. At these heightened temperatures, materials, even when subjected to mechanical stresses well below their yield strength, may experience slow deformation leading to eventual rupture — a phenomenon known as creep. With the expansive design space that comes with the high entropy concept and their reported excellent high temperature strength, multi-principal element materials (MPEMs) have attracted interest in the scientific community for high-temperature applications. Here, this review offers a comprehensive examination of existing studies on creep in MPEMs, which includes multi-principal element−alloys, −bulk metallic glasses, −ceramics, and −superalloys, comparing published findings on MPEMs with pure elements, traditional alloys, bulk metallic glasses, and superalloys. The sub-topics covered include a comparison among different creep-testing methods, creep mechanisms, creep exponents, creep strain rates, activation volume, and creep-activation energy. Modeling efforts for predicting creep behavior of MPEMs are also reviewed. Methods for improving creep resistance by performing heat treatments and/or modifying microstructures are discussed. Overall, the current state of MPEMs has not yet surpassed the creep performance of commercial alloys. Finally, directions for future efforts are suggested, such as experimenting in various controlled environments, expanding the number of compositions tested, exploring advanced manufacturing techniques, and using machine-learning to predict creep properties based on compositions and microstructures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ab Initio Simulation of Medium-Range Ordering in Ionic Glass Electrolytes LiSiPON and LiNaSiPON

Ionic glasses can exhibit a unique combination of optical transparency, electronic resistivity, ionic conductivity, and mechanical ductility. The origin of the relatively high ionic conductivity and ductility is poorly understood. Recently, these ionic glasses were found to have medium-range ordering (MRO) similar to that of metallic glasses. This MRO significantly impacts the properties of metallic glasses and is also expected to significantly impact the properties of ionic glasses. Here, this work used ab initio molecular dynamics (AIMD) simulations to study the effect of ionic glass composition on the MRO. The AIMD models showed that the degree of MRO increased as the temperature of the LiSiPON ionic glass decreased. The modeling also showed that the MRO is suppressed when 50% of Li is substituted with Na. This work lays the foundation for using AIMD to identify clear structure–property relationships in ionic glasses, allowing their properties to be optimized.

Osetsky, Yuri N. [Oak Ridge National Laboratory (O↗