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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Electronic density of states as the descriptor of elastic bond strength, ductility, and local lattice distortion in BCC refractory alloys

Although electronic density of states (DOS) is fundamental to materials properties, its general relationship to mechanical properties of alloys is not well established. In this paper, using density functional theory (DFT) calculations, we show that the electronic occupancy at the Fermi level, N(E f ), obtained from DOS is a key descriptor of alloy strength and ductility. Our comprehensive analysis of numerous body centered cubic (BCC) refractory high entropy alloys (RHEAs) shows an overwhelming correlation that low N(E f ) indicates strong bonds that have high stiffness resulting in high elastic constants. High bond stiffness indicates presence of covalent nature of bonds that are directional in nature resulting in resistance to deformation leading to high bulk (B) and shear (G) moduli. Consequently, N(E f ) provides a direct correlation to the tendency of alloy ductility evidenced in the Pugh ratio (G/B). As stiffer bonds result in lower local lattice distortion (LLD), N(E f ) are LLD are also found to be corelated which opens up a correlation to solid solution strengthening and yield strength. Thus, this work unveils fundamental correlations between N(E f ) and (1) elastic bond strength, (2) ductility, and (3) LLD. These correlations open opportunities for the design of high strength high ductile RHEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mineralogy, fabric and deformation domains in D" across the southwestern border of the African LLSVP

Recent advances in seismic anisotropy studies that jointly use reflections and shear wave splitting have proven to place tight constraints on the plausible anisotropic and deformation scenarios in the D" region. We apply this novel methodology to a large area of the D" region beneath the South Atlantic, in proximity to and within the African large low seismic velocity province (LLSVP). This area of the mantle is characterized by a transition from fast to slow seismic velocity anomalies and it is thought to be the location of deep-seated plumes responsible for hotspot volcanism. Attempting to probe mantle composition and deformation along the LLSVP borders may provide key information on mantle dynamics. By analysing seismic phases sampling this region, we detect a D" discontinuity over a large area beneath the South Atlantic, with inferred depth ranges ~170 to ~240 km above the core–mantle boundary. We find evidence for a D" reflector within the area of the LLSVP. Shear wave splitting observations suggest that anisotropy is present in this region of the mantle, in agreement with previous studies that partially sampled this region. We model the observations considering lattice- and shape-preferred orientation of materials expected in the D" region. A regional variation of mineralogy, phase transition boundaries, and deformation direction is required to explain the data. We infer two distinct domains of mineralogy and deformation: aligned post-perovskite outside the LLSVP and aligned bridgmanite within the LLSVP. Finally, the scenario depicted by this study agrees well with the current hypotheses for the composition of the LLSVP and with the prevalence of vertical deformation directions expected to occur along the LLSVPs borders.

58 GEOSCIENCES↗
DOE OSTI2024

High pressure suppression of plasticity due to an overabundance of shear embryo formation

Abstract High pressure shear band formation is a critical phenomenon in energetic materials due to its influence on both mechanical strength and mechanochemical activation. While shear banding is known to occur in a variety of these materials, the governing dynamics of the mechanisms are not well defined for molecular crystals. We conduct molecular dynamics simulations of shock wave induced shear band formation in the energetic material 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) to assess shear band nucleation processes. We find, that at high pressures, the initial formation sites for shear bands, “embryos”, form in excess and rapidly lower deviatoric stresses prior to shear band formation and growth. This results in the suppression of plastic deformation. A local cluster analysis is used to quantify and contrast this mechanism with a more typical shear banding seen at lower pressures. These results demonstrate a mechanism that is reversible in nature and that supersedes shear band formation at increased pressures. We anticipate that these results will have a broad impact on the modeling and development of high-strain rate application materials such as those for high explosives and hypersonic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Microstructural Assessment of a Multiple-Intermetallic-Strengthened Aluminum Alloy Produced from Gas-Atomized Powder by Hot Extrusion and Friction Extrusion

An aluminum (Al) matrix with various transition metal (TM) additions is an effective alloying approach for developing high-specific-strength materials for use at elevated temperatures. Conventional fabrication processes such as casting or fusion-related methods are not capable of producing Al–TM alloys in bulk form. Solid phase processing techniques, such as extrusion, have been shown to maintain the microstructure of Al–TM alloys. In this study, extrusions are fabricated from gas-atomized aluminum powders (≈100–400 µm) that contain 12.4 wt % TM additives and an Al-based matrix reinforced by various Al–Fe–Cr–Ti intermetallic compounds (IMCs). Two different extrusion techniques, conventional hot extrusion and friction extrusion, are compared using fabricating rods. During extrusion, the strengthening IMC phases were extensively refined as a result of severe plastic deformation. Furthermore, the quasicrystal approximant IMC phase (70.4 wt % Al, 20.4 wt % Fe, 8.7 wt % Cr, 0.6 wt % Ti) observed in the powder precursor is replaced by new IMC phases such as Al3.2Fe and Al45Cr7-type IMCs. The Al3Ti-type IMC phase is partially dissolved into the Al matrix during extrusion. The combination of linear and rotational shear in the friction extrusion process caused severe deformation in the powders, which allowed for a higher extrusion ratio, eliminated linear voids, and resulted in higher ductility while maintaining strength comparable to that resulting from hot extrusion. Results from equilibrium thermodynamic calculations show that the strengthening IMC phases are stable at elevated temperatures (up to ≈ 600 °C), thus enhancing the high-temperature strength of the extrudates.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Intermetallic particle heterogeneity controls shear localization in high-strength nanostructured Al alloys

The mechanical behavior of two nanocrystalline Al alloys, Al-Mg-Y and Al-Fe-Y, is investigated with in-situ micropillar compression testing. Both alloys were strengthened by a hierarchical microstructure including grain boundary segregation, nanometer-thick amorphous complexions, carbide nanorod precipitates with sizes of a few nanometers, and submicron-scale intermetallic particles. The maximum yield strength of the Al-Mg-Y system is measured to be 950 MPa, exceeding that of the Al-Fe-Y system (680 MPa), primarily due to a combination of more carbide nanorods and more amorphous complexions. Both alloys exhibited yield strengths much higher than those of commercial Al alloys, and therefore have great potential for structural applications. However, some micropillar specimens were observed to plastically soften through shear banding. Post-mortem investigation revealed that intermetallic-free deformation pathways of a few micrometers in length were responsible for this failure. Further characterization showed significant grain growth within the shear band. The coarsened grains maintained the same orientation with each other, pointing to grain boundary mechanisms for plastic flow, specifically grain rotation and/or grain boundary migration. Here, the presence of intermetallic particles makes it difficult for both matrix and intermetallic grains to rotate into the same orientation due to the different lattice parameters and slip systems. Therefore, we are able to conclude that a uniform distribution of intermetallic particles with an average spacing less than the percolation length of shear localization can effectively prevent the maturation of shear bands, offering a design strategy for high-strength nanocrystalline Al alloys with both high strength and stable plastic flow.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mechanical properties of heterogeneous metallic glasses: Insights from brick-and-mortar designs

The brick-and-mortar architectural paradigm is commonly applied in structural design to achieve an exceptional combination of strength and plasticity due to its highly tunable mechanical attributes. This study applies molecular dynamics simulations of tensile loading to investigate the mechanical properties and failure mechanisms of brick-and-mortar metallic glasses (BMMGs). The focus is primarily on the implications of the aspect ratio of the bricks and interlayer thickness on the strength, plasticity, and deformation mechanisms. Results indicate that the failure mode is typified by multiple shear bands localized within the softer mortar regions, creating a staggered network under smaller aspect ratios that significantly enhances plastic deformation. However, a transition to a single dominant SB occurs when the aspect ratio exceeds 4.1. In addition, results indicate that a concurrent improvement in strength and plasticity can be achieved by modulating the distance between brick layers in BMMGs. This enhancement originates from the extensive generation and interaction of shear transformation zones. Furthermore, this study highlights that a desirable balance between strength and plasticity can be obtained in BMMGs with appropriate brick aspect ratios and interlayer thicknesses, providing a potential design strategy for the advancement of novel metallic glasses with superior properties.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Microstructure dependent shear localization in 316L SS

Shear localization is characterized by the concentration of plastic deformation within narrow bands of material and constitutes the precursor to failure in materials subjected to high strain rates. These bands have been observed experimentally, but classical continuum material models have not been able to fully capture their development. The aim of this research is to investigate the role of microstructural differences in the dynamic shear response of wrought and additively manufactured (AM) 316L SS. Compact Forced Simple Shear specimens for Digital Image Correlation (CFSS-DIC) of wrought and additively manufactured 316L SS were tested on a Split Hopkinson Pressure Bar (SHPB) in conjunction with infrared thermometry measurements. Results indicate that the microstructures of wrought and AM 316L SS exhibit differences that affect the shear response of this materials. In conclusion, CFSS-DIC samples tested on the SHPB did not exhibit recrystallization inside the shear region, fact confirmed by thermometry measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Excellent ballistic impact resistance of Al 0.3 CoCrFeNi multi-principal element alloy with unique bimodal microstructure

Multi-principal element alloys represent a new paradigm in structural alloy design with superior mechanical properties and promising ballistic performance. Here, the mechanical response of Al 0.3 CoCrFeNi alloy, with unique bimodal microstructure, was evaluated at quasistatic, dynamic, and ballistic strain rates. The microstructure after quasistatic deformation was dominated by highly deformed grains. High density of deformation bands was observed at dynamic strain rates but there was no indication of adiabatic shear bands, cracks, or twinning. The ballistic response was evaluated by impacting a 12 mm thick plate with 6.35 mm WC projectiles at velocities ranging from 1066 to 1465 m/s. The deformed microstructure after ballistic impact was dominated by adiabatic shear bands, shear band induced cracks, microbands, and dynamic recrystallization. The superior ballistic response of this alloy compared with similar Al x CoCrFeNi alloys was attributed to its bimodal microstructure, nano-scale L1 2 precipitation, and grain boundary B2 precipitates. Deformation mechanisms at quasistatic and dynamic strain rates were primarily characterized by extensive dislocation slip and low density of stacking faults. Deformation mechanisms at ballistic strain rates were characterized by grain rotation, disordering of the L1 2 phase, and high density of stacking faults.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Directional amorphization of covalently-bonded solids: A generalized deformation mechanism in extreme loading

Shock compression subjects materials to a unique regime of high quasi-hydrostatic pressure and coupled shear stresses for durations on the order of 1–10 nanoseconds for laser-driven loading of samples. There is, additionally, an attendant temperature increase due to the shock and the mechanisms of plastic deformation in metals whereby dislocations, twins, and phase transitions nucleate and propagate at velocities near the sound speed. Covalently bonded materials have, by virtue of the directionality of their bonds, great difficulty in responding by conventional plastic deformation to this extreme regime of shock compression. Here, we propose that the shear from shock compression induces amorphization, as observed in Si, Ge, B4C, SiC, and olivine ((Mg, Fe) 2 SO 4 ) and that this is a general deformation mechanism in a broad class of covalently bonded materials. The crystalline structure transforms to amorphous along regions of maximum shear stress, forming nanoscale bands, and thereby relaxing the shear component of the imposed shock stress. This process is usually preceded by the emission and propagation of a critical concentration of dislocations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Gas Bubble Evolution in Polycrystalline UMo Fuels Under Elastic-Plastic Deformation: A Phase-Field Model With Crystal-Plasticity

In monolithic UMo fuels, the interaction between the Al cladding and large gas bubble volumetric swelling causes both elastic-plastic and creep deformation. In this work, a phase-field model of gas bubble evolution in polycrystalline UMo under elastic-plastic deformation was developed for studying the dynamic interaction between evolving gas bubble/voids and deformation. A crystal plasticity model, which assumes that the plastic strain rate is proportional to resolved shear stresses of dislocation slip systems on their slip planes, was used to describe plastic deformation in polycrystalline UMo. Xe diffusion and gas bubble evolution are driven by the minimization of chemical and deformation energies in the phase-field model, while evolving gas bubble structure was used to update the mechanical properties in the crystal plasticity model. With the developed model, we simulated the effect of gas bubble structures (different volume fractions and internal gas pressures) on stress-strain curves and the effect of local stresses on gas bubble evolution. The results show that 1) the effective Young’s modulus and yield stress decrease with the increase of gas bubble volume fraction; 2) the hardening coefficient increases with the increase of gas bubble volume fraction, especially for gas bubbles with higher internal pressure; and 3) the pressure dependence of Xe thermodynamic and kinetic properties in addition to the local stress state determine gas bubble growth or shrinkage. The simulated results can serve as a guide to improve material property models for macroscale fuel performance modeling.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Atomistic deformation mechanism of silicon under laser-driven shock compression

Abstract Silicon (Si) is one of the most abundant elements on Earth, and it is the most widely used semiconductor. Despite extensive study, some properties of Si, such as its behaviour under dynamic compression, remain elusive. A detailed understanding of Si deformation is crucial for various fields, ranging from planetary science to materials design. Simulations suggest that in Si the shear stress generated during shock compression is released via a high-pressure phase transition, challenging the classical picture of relaxation via defect-mediated plasticity. However, direct evidence supporting either deformation mechanism remains elusive. Here, we use sub-picosecond, highly-monochromatic x-ray diffraction to study (100)-oriented single-crystal Si under laser-driven shock compression. We provide the first unambiguous, time-resolved picture of Si deformation at ultra-high strain rates, demonstrating the predicted shear release via phase transition. Our results resolve the longstanding controversy on silicon deformation and provide direct proof of strain rate-dependent deformation mechanisms in a non-metallic system.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Microstructure, Texture, and Strength Development during High-Pressure Torsion of CrMnFeCoNi High-Entropy Alloy

The equiatomic face-centered cubic high-entropy alloy CrMnFeCoNi was severely deformed at room and liquid nitrogen temperature by high-pressure torsion up to shear strains of about 170. Its microstructure was analyzed by X-ray line profile analysis and transmission electron microscopy and its texture by X-ray microdiffraction. Microhardness measurements, after severe plastic deformation, were done at room temperature. It is shown that at a shear strain of about 20, a steady state grain size of 24 nm, and a dislocation density of the order of 1016 m−2 is reached. The dislocations are mainly screw-type with low dipole character. Mechanical twinning at room temperature is replaced by a martensitic phase transformation at 77 K. The texture developed at room temperature is typical for sheared face-centered cubic nanocrystalline metals, but it is extremely weak and becomes almost random after high-pressure torsion at 77 K. The strength of the nanocrystalline material produced by high-pressure torsion at 77 K is lower than that produced at room temperature. The results are discussed in terms of different mechanisms of deformation, including dislocation generation and propagation, twinning, grain boundary sliding, and phase transformation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mechanical properties, failure mechanisms, and scaling laws of bicontinuous nanoporous metallic glasses

Molecular dynamics simulations are employed to study the mechanical properties of nanoporous Cu x Zr 1-x metallic glasses (MGs) with five different compositions, x = 0.28, 0.36, 0.50, 0.64, and 0.72, and porosity in the range 0.1 < Φ < 0.7. Results from tensile loading simulations indicate a strong dependence of Young's modulus, E, and Ultimate Tensile Strength (UTS) on porosity and composition. By increasing the porosity from Φ = 0.1 to Φ = 0.7, the topology of the nanoporous MG shifts from closed cell to open-cell bicontinuous. The change in nanoporous topology enables a brittle-to-ductile transition in deformation and failure mechanisms from a single critical shear band to necking and rupture of ligaments. Genetic Programming (GP) is employed to find scaling laws for E and UTS as a function of porosity and composition. Here, a comparison of the GP-derived scaling laws against existing relationships shows that the GP method is able to uncover expressions that can predict accurately both the values of E and UTS in the whole range of porosity and compositions considered.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Data-driven surrogates for high dimensional models using Gaussian process regression on the Grassmann manifold

This paper introduces a surrogate modeling scheme based on Grassmannian manifold learning to be used for cost-efficient predictions of high-dimensional stochastic systems. The method exploits subspace-structured features of each solution by projecting it onto a Grassmann manifold. This point-wise linear dimensionality reduction harnesses the structural information to assess the similarity between solutions at different points in the input parameter space. The method utilizes a solution clustering approach in order to identify regions of the parameter space over which solutions are sufficiently similarly such that they can be interpolated on the Grassmannian. In this clustering, the reduced-order solutions are partitioned into disjoint clusters on the Grassmann manifold using the eigen-structure of properly defined Grassmannian kernels and, the Karcher mean of each cluster is estimated. Then, the points in each cluster are projected onto the tangent space with origin at the corresponding Karcher mean using the exponential mapping. For each cluster, a Gaussian process regression model is trained that maps the input parameters of the system to the reduced solution points of the corresponding cluster projected onto the tangent space. Using this Gaussian process model, the full-field solution can be efficiently predicted at any new point in the parameter space. In certain cases, the solution clusters will span disjoint regions of the parameter space. In such cases, for each of the solution clusters we utilize a second, density-based spatial clustering to group their corresponding input parameter points in the Euclidean space. The proposed method is applied to two numerical examples. Here, the first is a nonlinear stochastic ordinary differential equation with uncertain initial conditions where the surrogate is used to predict the time history solution. The second involves modeling of plastic deformation in a model amorphous solid using the Shear Transformation Zone theory of plasticity, where the proposed surrogate is used to predict the full strain field of a material specimen under large shear strains.

42 ENGINEERING↗
DOE OSTI2025

A limit to strong shock behavior in the dynamic response of matter at pressure

Solids under high pressures experience a series of regimes, where their microstructure adapts to the applied compression and these key transitions are discussed in this paper. As strain increases, new forces emerge at extreme pressures. A previous study introduced the concept of the weak shock limit (WSL), at which the ambient theoretical shear strength is overcome. Above the WSL, further deformation under strong shock conditions results in electrons occupying higher energy levels as strain increases. As pressure rises further, shock melting occurs in the material and at around three times this melting pressure, the strong shock limit is reached where the driving physics under pressure switches, with electrons forced into higher energy states. This leads to significant reduction in their compressibility due to changes in electronic structure and developing electron degeneracy pressures. A derivation for conditions at this state is presented, which indicates that a dependence of the threshold pressure on the free electron number density defines the limit observed. This correlation suggests that ambient material moduli govern material compression up to nearly 50% strain. These observations show that models should account for different behaviors as dominant physics changes in each regime accessed as shock pressure increases.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effect of the neutral beam injector operational regime on the Alfven eigenmode saturation phase in DIII-D plasma

The aim of this study is to analyze the effect of the neutral beam injector (NBI) operation regime on the saturation phase of the Alfven Eigenmodes (AEs) in DIII-D plasma. Here, the analysis is done using the linear and nonlinear versions of the gyro-fluid code FAR3d. A set of parametric analyses are performed modifying the nonlinear simulation EP $β$ (NBI injection power), EP energy (NBI voltage) and the radial location of the EP density profile gradient (NBI radial deposition). The analysis indicates a transition from the soft (local plasma relaxation) to the hard MHD (global plasma relaxation) limit if the simulation EP $β$ $\unicode{x2A7E}$ $0.02$, leading to bursting MHD activity caused by radial AEs overlapping. MHD bursts cause an enhancement of the EP transport showing ballistic-like features as avalanche-like events. Simulations in the soft MHD limit show an increment of the EP density gradient as the EP $β$ increases. On the other hand, there is a gradient upper limit in the hard MHD limit, consistent with the critical-gradient behavior. AEs induce shear flows and zonal current leading to the deformation of the flux surfaces and the safety factor profile, respectively, particularly strong for the simulation in the hard MHD limit. Simulations in the hard MHD regime show a decrease of the AE frequency in the saturation phase; this is caused by the destabilization of a transitional mode between a $9/3-10/3$ TAE and a $9/3$ RSAE that may explain the AE frequency down-sweeping observed in some DIII-D discharges. Reducing the EP energy in the nonlinear simulations leads to a weakening of the plasma perturbation. On the other hand, increasing the EP energy causes the opposite effect. Nonlinear simulations of off-axis NBI profiles indicate a lower plasma perturbation as the EP density gradient is located further away from the magnetic axis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Brittle-ductile transitions in a metallic glass

Recent computational and laboratory experiments have shown that brittle-ductile transitions in the notch toughnesses of metallic glasses such as Vitreloy 1 are strongly sensitive to the initial effective disorder (or “fictive”) temperature. Glasses with lower effective temperatures are weak and brittle; those with higher effective temperatures are strong and ductile. The analysis of this phenomenon presented here examines the onset of fracture at the tip of a notch as predicted by the shear-transformation-zone theory of spatially varying plastic deformation. The central ingredient of this analysis is an approximation for the dynamics of the plastic zone formed by stress concentration at the notch tip. As a result, this zone first shields the tip but then, with increasing stress, expands suddenly, producing a discontinuous transition between brittle and ductile failure in satisfactory agreement with the numerical and experimental observations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effects of three-dimensional Cu/Nb interfaces on strengthening and shear banding in nanoscale metallic multilayers

Manipulation of the atomic-scale structure of two-dimensional (2D) interfaces have been shown to provide nanocomposites with enhanced strength, deformability, and radiation damage resistance. In comparison with 2D interfaces, here we investigate the mechanical response of nanocomposites containing three-dimensional (3D) Cu/Nb interfaces consisting of a chemical/structural gradient separating pure Cu and Nb layers, through which the lattice mismatch between face-centered cubic Cu and body-centered cubic Nb is accommodated over a distance of several nanometers. Furthermore, it is demonstrated that 3D interfaces increase the yield and flow strength by 50% and 22%, respectively, over composites containing 2D interfaces at similar layer thicknesses. After 14% compressive strain, the onset of shear banding results in co-deformation of both Cu and Nb phases within and outside of the shear band. We conclude with a discussion of the role of interface structure in shear band formation and growth in 3D Cu/Nb.

3-dimensional interface↗