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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 OSTI2024

The derivation of CRSS in pure Ti and Ti-Al alloys

The work focuses on the determination of the critical resolved shear stress (CRSS) in titanium (Ti) and titanium-aluminum (Ti-Al) alloys, influenced by an array of factors such as non-symmetric fault energies and minimum energy paths, dislocation core-widths, short-range order (SRO) effects which alter the local atomic environment, and tension-compression (T-C) asymmetry affected by intermittent slip motion. To address these multifaceted complexities, an advanced theory has been developed, offering an in-depth understanding of the mechanisms underlying slip behavior. The active slip systems in these materials are basal, prismatic, and pyramidal planes, with the latter involving both $\langle$a$\rangle$ and $\langle$c + a$\rangle$ dislocations. Each slip system is characterized by distinct Wigner-Seitz cell configurations for misfit energy calculations, varying partial dislocation separation distances, and unique dislocation trajectories—all critical to precise CRSS calculations. The theoretical CRSS results were validated against a comprehensive range of experimental data, demonstrating a strong agreement and underscoring the model's efficacy.

Critical stress↗
NASA NTRS1989

The correlation between the temperature dependence of the CRSS and the formation of superlattice-intrinsic stacking faults in the nickel-base superalloy PWA 1480

The PWA 1480 nickel-base superalloy is known to exhibit a unique minimum in the critical resolved shear stress (CRSS) at about 400 C. This paper reports an observation of a deformation mechanism whose temperature dependence correlates exactly with the reduction in the CRSS. It was found that, after monotonic or cyclic deformation of PWA 1480 at 20 C, the deformation substructures typically contain high density of superlattice-intrinsic stacking faults (S-ISFs) within the gamma-prime precipitates. As the temperature of deformation is increased, the density of S-ISFs is reduced, until finally no faults are observed after deformation in the range from 400 to 705 C. The reduction in the fault density corresponds exactly to the reduction in the CRSS, and the temperature at which the fault density is zero corresponds with the minimum in the CRRS. Two possible mechanisms related to the presence of the S-ISFs in the alloy are considered.

Milligan, Walter W.↗
DOE OSTI2026

Cross-slip and easy-glide CRSS in titanium: Theoretical predictions and in-situ TEM measurements

This study investigates the mechanics of prismatic and first-order pyramidal $\langle$a$\rangle$ slip in titanium (Ti), elucidating the physics of easy-glide and cross-slip through a combination of theory and experiments. Screw-character prismatic (Pr) dislocations in Ti are of particular interest because their complex cores can be stable or unstable, leading to activation by either cross-slip or planar glide. To investigate these mechanisms, site-specific micro tensile samples were prepared using focused ion beam (FIB) milling and mounted on a push-to-pull (PTP) device for in-situ transmission electron microscopy (TEM) tensile testing. The in-situ experiments provide direct observations of the onset of dislocation motion and the precise determination of the critical resolved shear stress (CRSS) for the activated mechanisms, and its evolution with load cycling. A comprehensive theory has been developed to predict the CRSS values for easy glide, cross-slip, and multiplication of dislocations. Predicted critical stresses for pyramidal (π)-to-Pr and reverse cross-slip agree closely with the experimental measurements. The latter cross-slip stress is a factor of two higher than that of unobstructed planar slip. The model accounts for overlapping dislocation cores and employs a Wigner-Seitz based cell to evaluate misfit energies. By combining ab initio density functional theory (DFT) with anisotropic elasticity, the framework identifies minimum energy pathways for dislocation glide, which can be intermittent and zig-zag. A simplified expression utilizing (π) and Pr Schmid factor ratios is proposed for critical stress corresponding to (π)-to-Pr cross-slip transition. The results are strongly dependent on crystal orientation, underscoring non-Schmid behavior. Overall, this study explores key critical stress parameters essential for informing higher-scale simulations of plasticity in Ti.

Critical stress↗
DOE OSTI2019

Assessment of surface and bulk-dominated methodologies to measure critical resolved shear stresses in hexagonal materials

We present that crystallographic slip in hexagonal metals involves a number of geometrically distinct slip families characterized by their slip direction and slip plane (basal, prismatic, and pyramidal). Owing to the low symmetry of hexagonal lattices, each of these slip families only have a few symmetrically equivalent slip systems (family members). Furthermore, different slip families become active at different resolved shear stress, i.e., they have different critical resolved shear stress values (CRSS). The plastic anisotropy of hexagonal materials makes the numerical prediction of their plastic behavior challenging and depends critically on the knowledge of CRSS values. The present contribution assesses the reliability of three proposed methods (with additional variations) to quantify CRSS values of the different hexagonal slip families. Those methods (a to c) rely on: (a) the statistics of observed surface slip traces in a (slightly) deformed polycrystal; (b) an iterative adjustment of CRSS values until a simulated single crystal indentation matches the corresponding experiment in terms of load–displacement response and residual surface topography of the indent; (c) in-situ high-energy X-ray diffraction to measure the evolution of resolved stress (from lattice strains) in grains for which single-family slip is probable based upon specific lattice reorientation conditions. Virtual experiments are performed on synthetic microstructures such that the (extracted) CRSS values resulting from simulating the different methodologies can be rigorously compared against the (target) CRSS values that are installed in the phenomenological constitutive material description used in the simulations. The resulting CRSS values of methods (a) exhibit a strong dependence on, and deterioration with, decreasing level of slip trace observability, which is an uncertain quantity in experimental measurements. For the inverse indentation method (b), the predicted CRSS values are within 8 % of their reference CRSS values for the two investigated cases. Lastly, the high-energy X-ray diffraction method (c) most reliably determines CRSS values for basal and prism slip, but lacks a strict grain selection criterion to assess pyramidal slip.

36 MATERIALS SCIENCE↗
NASA NTRS1997

The Effects of Composition and gamma'/gamma Lattice Parameter Mismatch on the Critical Resolved Shear Stresses for Octahedral and Cube Slip in NiAlCrX Alloys

Prototypical single-crystal NiAlCrX superalloys were studied to examine the effects of the common major alloying elements, Co, Mo, Nb, Ta, Ti, and W, on yielding behavior. The alloys contained about 10 at. pct Cr, 60 vol pct of the gamma' phase, and about 3 at. pct of X in the gamma'. The critical resolved shear stresses (CRSSs) for octahedral and primary cube slip were measured at 760 C, which is about the peak strength temperature. The CRSS(sub oct) and CRSS(sub cube) are discussed in relation to those of Ni, (Al, X) gamma' alloys taken from the literature and the gamma'/gamma lattice mismatch. The CRSS(sub oct) of the gamma + gamma' alloys reflected a similar compositional dependence to that of both the CRSS(sub cube) of the gamma' phase and the gamma'/gamma lattice parameter mismatch. The CRSS(sub cube) of the gamma + gamma' alloys also reflected the compositional dependence of the gamma'/gamma mismatch, but bore no similarity to that of CRSS(sub cube) for gamma' alloys since it is controlled by the gamma matrix. The ratio of CRSS(sub cube)/CRSS(sub oct) was decreased by all alloying elements except Co, which increased the ratio. The decrease in CRSS(sub cube)/CRSS(sub oct) was related to the degree in which elements partition to the gamma' rather than the gamma phase.

Miner, R. V.↗
DOE OSTI2024

Distorted dislocation cores and asymmetric glide resistances in titanium

The determination of Critical Resolved Shear Stress (CRSS) in titanium for basal, prismatic, and pyramidal slip-planes without empirical constants is presented by combining Density Functional Theory (DFT) and anisotropic elasticity. A new mechanism leading to tension-compression (T-C) asymmetry in the CRSS levels has been revealed for the first time. The conditions for this asymmetry are established, involving a complex interplay between the dislocation core-structure and core-advance behavior. The three conditions for T-C asymmetry that need to be simultaneously satisfied can be summarized as: (1) a medium stacking fault width, d, (3 < d/b F < 10, where b F is the magnitude of the Burgers vector of the full dislocation), (2) an asymmetric core-structure of the extended dislocation (ξ 1 ≠ ξ 2 , where ξ 1 and ξ 2 are the core-widths of the first and second partials, respectively), and (3) intermittent motion of the partials (Δd/b F ≠ 0, where Δd is the magnitude of fluctuation in stacking fault width during intermittent motion). Pyramidal-slip in titanium satisfies all three conditions, resulting in significant T-C asymmetry. The CRSS theory considers a Wigner-Seitz (W-S) cell based domain area assigned to each lattice site for the calculations of core-energies accurately capturing the slip-plane lattice. The W-S based approach is essential due to the lower symmetry of the HCP crystal circumventing potential errors associated with the one-dimensional atomic-row approximation. Dislocation core structures are obtained for all the slip-systems in titanium showing significant distortion of the disregistry profile governing the core-advance behavior. The CRSS values predicted from the theory show agreement with the experimental CRSS levels reported in the literature.

Dislocation core↗
DOE OSTI2020

Plastic deformation of single crystals of the equiatomic Cr-Mn-Fe-Co-Ni high-entropy alloy in tension and compression from 10 K to 1273 K

In this report the plastic deformation behavior of single crystals of the quinary, equiatomic Cr-Mn-Fe-Co-Ni high-entropy alloy (HEA) with the face-centered cubic structure has been investigated in tension and compression as a function of crystal orientation and temperature from 10 K to 1373 K. The critical resolved shear stress (CRSS) for {111}<110> slip at room temperature is 42-45 MPa. It does not depend much on crystal orientation (i.e., the Schmid law holds true) and the sense (tension vs. compression) of the applied load. The CRSS for {111}<110> slip increases with the decrease in temperature, without showing any significant inertia effects at cryogenic temperatures below 77 K. Extrapolation from the measured yield stresses down to 10 K yields a CRSS value at 0 K of 168 MPa. At cryogenic temperatures, the measured strain-rate sensitivity of flow stress is consistent with a very small activation volume. The concept of stress equivalence holds true both for the temperature dependence of CRSS and the stress dependence of activation volume, indicating that solid-solution hardening is the major strengthening mechanism. Deformation twinning occurs at 77 K but not at room temperature, resulting in higher tensile elongation to failure at 77 K than at room temperature. Deformation twinning at 77 K occurs at a shear stress of 378 MPa on conjugate ($\bar1\bar11$) planes in the form of Lüders deformation after large plastic strain (about 85%) achieved by the stage I (easy glide) and stage II (linear work-hardening) deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Role of alloying elements on twin growth and twin transmission in magnesium alloys

A spatially-resolved crystal plasticity Fast Fourier Transform (FFT)-based model is employed to study the effect of alloying addition on twin thickening and twin transmission in hexagonal close packed (HCP) magnesium. In the simulations, the influence of alloying additions is represented through the differences in the critical resolved shear stress (CRSS) of different slip and twinning modes. The results show that for the same grain orientation, twin type and boundary conditions, anisotropy in the CRSS values have a significant effect on twin thickening and twin transmission. Those with large differences in CRSS favor both twin thickening and twin transmission, and vice versa for those with small differences. Furthermore, less difference among the CRSS values enhances the dependence of thickening and transmission on the neighboring grain orientation.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Study of slip activity in a Mg-Y alloy by in situ high energy X-ray diffraction microscopy and elastic viscoplastic self-consistent modeling

Slip activity from various slip modes largely determines the yield strength and ductility of Mg alloys. Solid solution elements in Mg can change the slip activity dramatically. In this paper, far-field high energy X-ray diffraction microscopy (FF-HEDM) is employed to study slip activity in a Mg-3wt%Y alloy during an in situ tensile experiment. The specimen was incrementally loaded up to 3% engineering strain along the rolling direction. At each load step, FF-HEDM data were collected to track the crystallographic orientation, center of mass, and stress tensor changes of nearly 1000 grains in the probed volume. By analyzing the change in orientation and stress tensor of individual grains at different load steps, it is possible to identify the activated slip systems and measure their critical resolved shear stress (CRSS) values. Prismatic slip and pyramidal I slip are found to be very active in this alloy. The estimated CRSS values for basal slip, prismatic slip and pyramidal I slip are 12 MPa, 38 MPa, and 36 MPa, respectively. These CRSS values were applied in a dislocation-based elastic viscoplastic self-consistent (EVPSC) model that successfully simulated the tensile stress-strain curve from the FF-HEDM experiment. The model also qualitatively predicted the crystal rotation in most of the selected grains, though it underestimated the internal stress and the magnitude of crystal rotation in these grains. Influence of solute Y on the strength and ductility of Mg alloys is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Phase field dislocation dynamics (PFDD) modeling of non-Schmid behavior in BCC metals informed by atomistic simulations

Body-Centered Cubic (BCC) metals exhibit anomalous mechanical properties such as twinning/anti-twinning and tension/compression asymmetry, which are attributed to asymmetric behavior of screw dislocations. Unlike Face-Centered Cubic (FCC) metals, the Critical Resolved Shear Stress (CRSS) of BCC metals deviates from the Schmid law. Here, we use a mesoscale modeling approach called Phase Field Dislocation Dynamics (PFDD) to understand the critical factors that control this non-Schmid behavior and reproduce atomistic predictions of the CRSS (Peierls stress). All inputs to the PFDD model are obtained from Molecular Statics (MS) simulations. Multiple pathways for modeling the non-Schmid behavior are investigated by incorporating the representative dislocation properties into different energy terms in the PFDD model. One way to understand non-Schmid behavior is to incorporate stress components projected on inclined planes into the external energy term within PFDD. Alternatively, we propose that non-Schmid behavior can also be accounted for by considering the variation of the {110} unstable stacking fault energy and the dislocation core width as a function of the applied tensorial stress field. The CRSS predicted using PFDD modeling is in excellent agreement with MS predictions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Experimental determination of critical resolved shear stress for strain-induced phase transformation

The current investigation reports the first attempt to measure the critical resolved shear stress to initiates strain-induced phase transformation in a three-dimensional polycrystalline aggregate using high-energy diffraction microscopy (HEDM). In situ tensile testing was performed on a Fe38.5Mn20Co20Cr15Si5Cu1.5 metastable alloy exhibiting transformation-induced plasticity (TRIP). Grains with a higher propensity for strain-induced phase transformation were tracked using HEDM. A sharp drop in grain specific stress, coinciding with the appearance of a new ε-hcp grain oriented relative to the parent γ-fcc phase, was taken as evidence of grain-specific stress required to trigger phase transformation. The highest resolved shear stress on the potential transformation systems was identified as the critical resolved shear stress (CRSS) for strain-induced phase transformation. For the studied metastable alloy, CRSS for transformation was determined to be 86±3 MPa which was very close to theoretical CRSS value determined using Schmid factor (89±12 MPa) compared to the value determined using Taylor factor (62±7 MPa).

Jain, Roopam↗
DOE OSTI2021

Assessing Adaptive Irrigation Impacts on Water Scarcity in Nonstationary Environments—A Multi‐Agent Reinforcement Learning Approach

Abstract One major challenge in water resource management is to balance the uncertain and nonstationary water demands and supplies caused by the changing anthropogenic and hydroclimate conditions. To address this issue, we developed a reinforcement learning agent‐based modeling (RL‐ABM) framework where agents (agriculture water users) are able to learn and adjust water demands based on their interactions with the water systems. The intelligent agents are created by a reinforcement learning algorithm adapted from the Q‐learning algorithm. We illustrated this framework in a case study where the RL‐ABM is two‐way coupled with the Colorado River Simulation System (CRSS), a long‐term planning model used for the administration of the Colorado River Basin, for assessing agriculture water uses impacts on water scarcity. Seventy‐eight intelligent agents are simulated, which can be grouped into three categories based on their parameter values: the “aggressive” (swift actions; low regrets), the “forward‐looking conservative” (mild actions; high regrets; fast learning), and the “myopic conservative” (mild actions; median regrets; slow learning). The ABM‐CRSS results showed that the major reservoirs in the Upper Colorado Basin might experience more frequent water shortages due to the increasing water uses compared to the original CRSS results. If the drought continues, the case study also demonstrates that agents can learn and adjust their demands.

Hung, Fengwei↗
DOE OSTI2020

The effects of heat treatment on the response of WE43 Mg alloy: crystal plasticity finite element simulation and SEM-DIC experiment

The present report addressed the effects of heat treatment on the mechanical response of a WE43 Mg alloy using an integrated framework of SEM-DIC experiment and CPFE simulation. Both macroscopic responses including yield strength, ultimate strength, ductility, and microscopic responses, including local displacement and strain maps, were experimentally investigated. The focus of this work is to use the CPFE simulation as an integrated computational tool to study the effects of heat treatment. The CPFE framework was evaluated using the local fields of displacement and strain obtained from the SEM-DIC experiment rather than the conventional scheme of using macroscopic responses at different loading directions. Subsequently, the information which is available using CPFE, such as the critical resolved shear stress (CRSS) and relative slip activity, was used to study the effects of heat treatment on the response of WE43 Mg alloy. The contributions of different strengthening mechanisms on the CRSS were addressed. The results show that effects of heat treatment can be captured using the predominant mechanisms of the grain size effect and the influence of precipitates. Finally, it has been shown that classical Hall-Petch in which one constant can capture the size effects, should be modified. To do so, each deformation mode should have a unique Hall-Petch constant, which are calculated here for the WE43 Mg alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Tensile and compressive plastic deformation behavior of medium-entropy Cr-Co-Ni single crystals from cryogenic to elevated temperatures

The equiatomic Cr-Co-Ni medium-entropy alloy has the face-centered cubic (FCC) structure. Bulk single crystals of this alloy were grown and tested in tension and compression between 14 K and 1373 K with the loading axis parallel to [23]. At room temperature, the critical resolved shear stress (CRSS) for {111}<10> slip is 65 ± 5 MPa and does not exhibit a tension-compression asymmetry. It does, however, increase significantly as the test temperature decreases. A dulling of this temperature dependence occurs below 50 K, which may be due to the inertia effect. When the measured values above 50 K are extrapolated to lower temperatures, a value of 225 MPa is estimated for the CRSS at 0 K. This is larger than that (168 MPa) previously determined for the equiatomic Cr-Mn-Fe-Co-Ni high-entropy alloy using a similar procedure. The stacking fault energy of the present Cr-Co-Ni is estimated to be about 14 mJm-2, which is sufficiently low to account for deformation twinning both at 77 K and room temperature. Twinning at 77 K occurs on conjugate (1) planes at an onset shear stress of 482 MPa after primary slip and propagates in the form of Lüders deformation. At room temperature, twinning occurs uniformly throughout the gauge section on primary (111) planes at an onset shear stress of 381 MPa after primary and subsequent conjugate slip. Thin layers with the hexagonal close-packed stacking are observed in association with twinning both at 77 K and room temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hydrogen effects on the deformation and slip localization in a single crystal austenitic stainless steel

Hydrogen is known to embrittle austenitic stainless steels, which are widely used in high-pressure hydrogen storage and delivery systems, but the mechanisms that lead to such material degradation are still being elucidated. The current work investigates the deformation behavior of single crystal austenitic stainless steel 316L through combined uniaxial tensile testing, characterization and atomistic simulations. Thermally precharged hydrogen is shown to increase the critical resolved shear stress (CRSS) without previously reported deviations from Schmid’s law. Molecular dynamics simulations further expose the statistical nature of the hydrogen and vacancy contributions to the CRSS in the presence of alloying. Slip distribution quantification over large in-plane distances (> 1 mm), achieved via atomic force microscopy (AFM), highlights the role of hydrogen increasing the degree of slip localization in both single and multiple slip configurations. The most active slip bands accumulate significantly more deformation in hydrogen precharged specimens, with potential implications for damage nucleation. For $\langle$110$\rangle$ tensile loading, slip localization further enhances the activity of secondary slip, increases the density of geometrically necessary dislocations and leads to a distinct lattice rotation behavior compared to hydrogen-free specimens, as evidenced by electron backscatter diffraction (EBSD) maps. Finally, the results of this study provide a more comprehensive picture of the deformation aspect of hydrogen embrittlement in austenitic stainless steels.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Effects of Zn and Ca on the deformation texture evolution of Mg–Zn–Ca alloys at elevated temperatures

This work utilized crystal plasticity simulations and experimental thermo-mechanical processing to examine how Zn and Ca content affects texture evolution in Mg–Zn–Ca alloys during simulated hot rolling. Four different compositions were studied: unalloyed Mg and three Mg alloys of ZX0p50 (Mg- 0.5 wt% Zn- 0.1 wt% Ca), ZX30 (Mg-3 wt% Zn- 0.1 wt% Ca), and ZX31 (Mg-3 wt% Zn- 0.3 wt% Ca). Multi-pass Gleeble experiments simulated hot rolling using plane strain conditions. Unalloyed Mg developed a strong basal texture, while the addition of Zn and Ca significantly weakened the texture in ZX30 and ZX31; this reduction was not seen in ZX0p50. Notably, ZX31 exhibited a split basal texture aligned with the rolling direction. Crystal plasticity simulations revealed that the weaker basal texture in ZX30 and ZX31 resulted from reduced activation of basal and twinning modes compared to unalloyed Mg and Zx0p50. Increased Zn and Ca content raised the ratios of basal to pyramidal critical resolved sheer stress (CRSS) and twin to pyramidal CRSS, enhancing pyramidal slip activity and weakening the basal texture. Extension twinning played a critical role in texture development during the first deformation pass. In unalloyed Mg and ZX0p50, twinning led to a strong basal texture, while ZX30 and ZX31 had weak basal textures that increased only slightly with further deformation. The split basal poles simulated in ZX31 were consistent with the experimental findings, highlighting the interplay between alloy composition and texture evolution.

Crystal plasticity finite element↗
DOE OSTI2022

Microstructural changes of proton irradiated Hastelloy-N and in situ micropillar compression testing of one single grain at different local damage levels

Here, in situ micropillar compression was used to study the deformation of proton-irradiated Hastelloy-N at different damage levels. Multiple pillars were prepared from a single domain along the cross-section of 2.5 MeV proton-irradiated Hastelloy-N. Depending on the location of micropillars, the critical resolved shear stress was obtained as a function of local damage levels. Such an approach eliminates the variation of yield stress due to the difference in the Schmid factor. Microstructural characterization showed that irradiation hardening is contributed by complicated defect structures, including (a) dislocation loops with many in corduroy-like alignments, (2) dislocations pile up, and (3) Cottrell atmosphere. Silicon atoms are found to segregate at dislocation lines and loops and form complicated Cottrell cloud patterns. The critical resolved shear stress, $t_{crss}$, and hardening exponents were both extracted as a function of displacements per atom values up to 2.3. There was a 60% increase in $t_{crss}$ at the highest damage level.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

The interaction of edge dislocations with hydrogen-helium bubbles in tungsten

In fusion reactors, plasmas-facing components undergo degradation due to displacement damage and injection of gas impurities. Significant amounts of hydrogen (H) and helium (He) impurities can be introduced into materials through plasma exposure and nuclear transmutation, and their synergistic effects lead to the formation of mixed He/H bubbles under irradiation, changing their hardening mechanisms. In this study, molecular dynamics (MD) models were developed to study the interaction between ½<111> edge dislocations with mixed He/H-bubbles in W. The critical resolved shear stress (CRSS) that is required for dislocation breakaway increases with He/H-to-vacancy ratio at 600 K, indicating strong pinning effects of mixed He/H bubbles. However, as the temperature increases up to 1400 K, the mixed He/H bubbles become unstable as the H atoms are increasingly emitted from the mixed He/H bubbles and migrate into W matrix, which lowers bubble pressure and CRSS. Overall, these results highlight the synergistic effects of He and H on dislocation behavior in irradiated W during deformation.

36 - MATERIALS SCIENCE↗