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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Tensile deformation behavior of twist grain boundaries in CoCrFeMnNi high entropy alloy bicrystals

High entropy alloys (HEA) are a class of materials that consist of multiple elemental species in similar concentrations. The use of elements in far from dilute concentrations introduces a multi-dimensional composition design space by which the properties of metallic systems can be tailored. While the mechanical behavior of HEAs has been the subject of active research recently, the role of grain boundaries (GBs) in their deformation behavior remains poorly understood. Motivated by recent experiments on HEAs demonstrating that GBs act as nucleation sites for deformation twins, herein, we leverage atomistic simulations to construct a series of equiatomic CoCrFeMnNi HEA bicrystals with $\langle 110 \rangle$ and $\langle 111 \rangle$ symmetric twist GBs and examine their tensile behavior and underlying deformation mechanisms at 77 K. Simulation results reveal that plastic deformation proceeds by the nucleation of partial dislocations from GBs, which then grow with further loading by bowing into the bulk crystals leaving behind stacking faults. Variations in the nucleation stress exist as function of GB character, defined in this work by the twist angle. Our results provide future avenues to explore GBs as a microstructure design tool to develop HEAs with tailored properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

First-principles calculations for understanding microstructures and mechanical properties of co-sputtered Al alloys

Recent experimental studies show that co-sputtering solutes with Al, together, can refine columnar grain size around few tens of nanometers and promote the formation and enhance the stability of planar defects such as stacking faults (SFs) and grain boundaries (GBs) in Al alloys. These crystal defects and fine columnar grains result in high strength, enhanced strain hardening and thermal stability of Al alloys. Using first-principles density-functional theory (DFT) calculations, we studied the role of eleven solutes in tailoring kinetics and energetics of adatoms and clusters on Al {111} surface, stable and unstable stacking fault energies, and kinetic energy barriers for the migration of defects. The calculations show that most solutes can effectively refine columnar grain size by decreasing the diffusivity of adatoms and surface clusters. These solutes do not necessarily decrease the stacking fault energy of Al alloys, but reduce the formation energy of faulted surface clusters and increase the energy barriers for the recovery of faulted surface clusters. Correspondingly, the formation of SFs is kinetically promoted during sputtering. Furthermore, solutes are segregated into the core of Shockley partial dislocations and play a pinning effect on SFs, SF arrays and twin boundaries, enhancing the thermal stability of these crystal defects. These findings provide insights into the design of high-strength Al alloys for high-temperature applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The role of irradiation on deformation-induced martensitic phase transformations in face-centered cubic alloys

Localized deformation, including that by the deformation-induced shearing martensitic phase transformation, is responsible for hardening and embrittlement in irradiated face-centered cubic alloys. These localized deformation processes can have profound consequences on the mechanical integrity of common structural metals used in extreme radiation environments such as nuclear reactors. This article aims to review and understand exactly how irradiation affects the martensitic phase transformation in face-centered cubic alloys, with an emphasis on austenitic stainless steel, given its ubiquity in the archival literature. The influence of irradiation on stacking fault energy and subsequent implications on the phase transformation are discussed. Mechanisms by which irradiation-induced microstructures enhance the phase transformation are also described, including the surface energy contribution of irradiation-induced cavities (i.e., voids and bubbles) toward the critical martensite nucleation energy, and partial dislocation–cavity interactions. In conclusion, a deformation mechanism map illustrates how irradiation-induced cavities can modulate the martensitic transformation pathway.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Spectral Dependence of the Photoplastic Effect in CdZnTe and CdZnTeSe

We studied the spectral dependence of the Vickers microhardness HV0.025 of CdZnTe and CdZnTeSe samples upon illumination and found out that it increases over the entire applied spectral range of 1540–750 nm. We also found out that the photoconductivity and microhardness are correlated. We observed changes in the correlation diagram (change of slope and an abrupt change of HV0.025 at several wavelengths of the illuminating light). Based on measurements of the relative changes of the space charge upon illumination using the Pockels effect, we suggest that the observed spectral dependence of positive photoplastic effect in CdZnTe and CdZnTeSe can be explained by the trapping of photoinduced electrons and holes, which affects the motion of the partial dislocations. The underlying physical explanation relies on the assumption that reconstructed bonds break before dislocation glide.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Phase field modeling of dislocations and obstacles in InSb

We present a phase-field dislocation dynamics (PFDD) model informed by first-principle calculations to elucidate the competitive dislocation nucleation and propagation between the glide and shuffle sets in InSb diamond cubic crystal. The calculations are directly informed with generalized stacking fault energy curves on the (111) slip plane for both the “glide set,” with the smaller interplanar spacing, and the “shuffle set,” with the larger interplanar spacing. The formulation also includes elastic anisotropy and the gradient term associated with the dislocation core. The PFDD calculations show that under no stress the equilibrium structure of screw glide set dislocations dissociates into Shockley partials, while those of the shuffle set dislocations do not dissociate, remaining compact. The calculated dislocation core widths of these InSb dislocations agree well with the measured values for other semiconductor materials, such as Si and GaN. We find that a shuffle set dislocation emits from a dislocation source at an applied stress about three times smaller than that needed to emit leading and trailing partials successively on the glide set plane. Once the partial dislocations in the glide set are emitted, they propagate faster than the shuffle set perfect dislocation at the same stress level.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A phase field model for dislocations in hexagonal close packed crystals

In this work, an application of a phase field formulation suitable for modeling the motion of individual partial and full dislocations in hexagonal close packed (HCP) crystals is presented. The formulation incorporates periodic potentials for glide on the distinct HCP slip systems, which are informed here by density functional theory (DFT). The model is applied to simulate the dissociation process starting from an unstable perfect dislocation and ending at its final equilibrium structure for different slip planes and in different HCP metals. The structural characteristics that are predicted for these dislocations include the partial Burgers vectors, dissociation distances, core widths of the partials, and any asymmetries in these quantities. Mg is selected as one of the model materials since its dislocations are the most well studied and it is nearly elastically isotropic. For Mg, it is shown that the predictions for dissociation distances agree with those reported previously by atomic-scale calculations, including density functional theory, for dislocations on the basal < a >, prismatic < a >, and pyramidal type II slip systems. Furthermore, phase field model results are also presented for dislocations in Ti and Zr, which we find develop distinctively different equilibrium structures than Mg.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Uneven Strain Distribution Induces Consecutive Dislocation Slipping, Plane Gliding, and Subsequent Detwinning of Penta-Twinned Nanoparticles

Twin structures possess distinct physical and chemical properties by virtue of their specific twin configuration. However, twinning and detwinning processes are not fully understood on the atomic scale. Integrating in situ high resolution transmission electron microscopy and molecular dynamic simulations, here, we find tensile strain in the asymmetrical 5-fold twins of Au nanoparticles leads to twin boundary migration through dislocation sliding (slipping of an atomic layer) along twin boundaries and dislocation reactions at the 5-fold axis under an electron beam. Migration of one or two layers of twin planes is governed by energy barriers, but overall, the total energy, including surface, lattice strain, and twin boundary energy, is relaxed after consecutive twin boundary migration, leading to a detwinning process. In addition, surface rearrangement of 5-fold twinned nanoparticles can aid in the detwinning process.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Decoupling between Shockley partials and stacking faults strengthens multiprincipal element alloys

We report that mechanical properties are fundamental to structural materials, where dislocations play a decisive role in describing their mechanical behavior. Although the high-yield stresses of multiprincipal element alloys (MPEAs) have received extensive attention in the last decade, the relation between their mechanistic origins remains elusive. Our multiscale study of density functional theory, atomistic simulations, and high-resolution microscopy shows that the excellent mechanical properties of MPEAs have diverse origins. The strengthening effects through Shockley partials and stacking faults can be decoupled in MPEAs, breaking the conventional wisdom that low stacking fault energies are coupled with wide partial dislocations. This study clarifies the mechanistic origins for the strengthening effects, laying the foundation for physics-informed predictive models for materials design.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High-pressure strengthening in ultrafine-grained metals

The Hall–Petch relationship, according to which the strength of a metal increases as the grain size decreases, has been reported to break down at a critical grain size of around 10 to 15 nanometres. As the grain size decreases beyond this point, the dominant mechanism of deformation switches from a dislocation-mediated process to grain boundary sliding, leading to material softening. In one previous approach, stabilization of grain boundaries through relaxation and molybdenum segregation was used to prevent this softening effect in nickel–molybdenum alloys with grain sizes below 10 nanometres. Here we track in situ the yield stress and deformation texturing of pure nickel samples of various average grain sizes using a diamond anvil cell coupled with radial X-ray diffraction. Our high-pressure experiments reveal continuous strengthening in samples with grain sizes from 200 nanometres down to 3 nanometres, with the strengthening enhanced (rather than reduced) at grain sizes smaller than 20 nanometres. Here, we achieve a yield strength of approximately 4.2 gigapascals in our 3-nanometre-grain-size samples, ten times stronger than that of a commercial nickel material. A maximum flow stress of 10.2 gigapascals is obtained in nickel of grain size 3 nanometres for the pressure range studied here. We see similar patterns of compression strengthening in gold and palladium samples down to the smallest grain sizes. Simulations and transmission electron microscopy reveal that the high strength observed in nickel of grain size 3 nanometres is caused by the superposition of strengthening mechanisms: both partial and full dislocation hardening plus suppression of grain boundary plasticity. These insights contribute the ongoing search for ultrastrong metals via materials engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Dislocation line tension model to improve understanding of the effects of hydrogen on the deformation of structural materials

Decarbonization efforts highlight hydrogen as an attractive alternative to fossil fuels, but its tendency to embrittle structural metals demands careful consideration when designing hydrogen infrastructure. Moreover, the mechanisms by which hydrogen degrades these materials are still being elucidated. The current work develops new computational tools to quantify the different contributions of hydrogen to the energy barrier of cross-slip, a key deformation mechanism. Novel features are implemented to a line tension model, which include the use of non-singular dislocation interactions, character-dependent dislocation energies and simulations of the constriction configurations. A new molecular dynamics technique is developed to calculate the interaction energy between the partials of a dissociated dislocation via fixing the centers of mass of the regions below and above the Shockley partials and performing time-averaged calculations. Hydrogen is found to impact the stacking fault width of dislocations in different ways depending on their characters: it decreases for dislocations with a character θ > 30°, remains unchanged for θ = 30° and increases for θ < 30°. The latter regime is a newly identified mechanism by which hydrogen inhibits cross-slip. Moreover, formation of nano-hydrides is predicted to occur around screw dislocations for high hydrogen concentrations, a phenomenon previously identified only in dislocations with an edge component. If nano-hydrides develop, their influence extending the equilibrium stacking fault width and increasing both the constriction and cross-slip energy barriers dominate over all other hydrogen contributions. The theory and tools developed will pave the way towards a comprehensive understanding of hydrogen-dislocation interactions in structural metals.

08 HYDROGEN↗
DOE OSTI2021

Asymmetric equilibrium core structures of pyramidal-II < c + a > dislocations in ten hexagonal-close-packed metals

The structures of pyramidal-II < c + a > dislocations, one of the most important defects in structural hexagonal-close-packed (HCP) metals, have not been fully characterized for many of the HCP metals in use today. Here, we employ ab initio informed phase-field dislocation dynamics to determine the minimum energy structure of pyramidal {1¯1¯22} < 11¯23 > dislocations in ten HCP metals, including Be, Co, Mg, Re, Ti, Zn, Cd, Hf, Y, and Zr. As input for the simulations, we calculate, using first-principles density functional theory, the {1¯1¯22} generalized stacking fault energy (GSFE) curves for all ten metals. From these calculations, it is found that magnetism in Co is necessary for achieving a local minimum in the GSFE curve. We observe in simulations that edge and screw character dislocations split into two partials separated by a low-energy intrinsic stacking fault. The splitting distance is shown to scale inversely with the local minimum energy normalized by the product of its shear modulus and Burgers vector. Interestingly, some HCP metals exhibit an asymmetric structure, with either unequal partial Burgers vectors or widths, in contrast to the symmetric configuration expected from linear elastic dislocation theory. We explain these structures by properties of the local maxima in their GSFE curves. Metals with larger degrees of elastic anisotropy result in dislocations with larger splitting distances than would be expected under the commonly used assumption of elastic isotropy. Furthermore, these findings on the sizes and asymmetry in the structures of pyramidal-II < c + a > dislocations are fundamental to understanding how these dislocations glide and interact or react with other defects when these metals are mechanically strained.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Decoding the interstitial/vacancy nature of dislocation loops with their morphological fingerprints in face-centered cubic structure

Dislocation loops are critical defects inducing detrimental effects like embrittlement and swelling in materials under irradiation. Distinguishing their nature (interstitial- or vacancy-type) is a long-standing challenge with great implications for understanding radiation damage. Here, we demonstrate that the morphology of radiation-induced Frank loops can unveil their nature in face-centered cubic (fcc) structure: Circular loops are interstitial-type in all fcc materials, while segmented loops are vacancy-type in high stacking fault energy (SFE) alloys but varied-type in low SFE and high-entropy alloys. The polygonal shape is attributed to the dissociation of an a 0 /3<111> dislocation into an a 0 /6<112> Shockley partial and an a 0 /6<110> stair-rod dislocation. The dissociation of vacancy loops is energetically favorable, whereas interstitial loops require external stimuli to promote dislocation propagation. This “morphology-nature” correlation not only highlights the asymmetry of vacancy/interstitial loops but also offers an efficient way to distinguish loop nature for a wide range of materials.

Ma, Kan [City Univ. of Hong Kong, Kowloon (Hong Ko↗
DOE OSTI2024

In-situ and ex-situ characterization of irradiated AM materials

This study investigates the irradiation performance of laser powder bed fusion (LPBF) 316L and 316H stainless steels (SS), and their wrought counterparts. While LPBF 316L has been more studied, LPBF 316H is relatively new, with little prior data on its irradiation behavior. The research involved fabricating, preparing, irradiating, and characterizing six materials: LPBF 316L (two variants), LPBF 316H (two variants), and wrought 316L and 316H. LPBF materials were subjected to various heat treatments, including solution annealing and stress relief, and were irradiated using in-situ and ex-situ ion techniques at temperatures of 300°C and 600°C, with doses ranging from 0.2 dpa to 25 dpa. Under ex-situ irradiation with 4 MeV Ni 2+ ions at 600°C, the dislocation cell structures in LPBF316L-1 and LPBF316H-1 gradually evolved into a uniform dislocation network. At a low irradiation dose (0.2 dpa), the cell structures were still partially visible. At 2 dpa, a uniform dislocation network formed, though remnants of the original cell structure were still discernible as contrast domains. At 5 dpa and 10 dpa, even the contrast domains vanished. For irradiation at 300°C, the cell structure was still clearly visible at 0.2 dpa for LPBF316L-1. For LPBF316H-1, the dislocation cell structure was less apparent at the same dose but was still recognizable. With further increase in dose at 300°C, the dislocation cell walls were completely replaced by irradiation-induced defects and no longer visible. Void formation was observed for irradiation at 600°C. At 2 dpa, no evident voids were observed in either LPBF316L-1 or LPBF316H-1.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Dislocation nano-hydrides in nickel: Nucleation, evolution and effects on dislocation behaviors

Nano-hydrides have been predicted to precipitate at the core of edge dislocations in the Ni-H system, a mechanism that may promote hydrogen embrittlement. However, nano-hydride nucleation, growth, and effects on dislocation behavior have seldom been explored. This work combines molecular dynamics grand canonical Monte Carlo (MD-GCMC) simulations and continuum modeling to uncover a wide range of phenomena linked to dislocation nano-hydrides. Simulations reveal that nano-hydrides can be stabilized at dislocation cores with all character angles, including screw segments, due to the hydrostatic stresses around the cores of the Shockley partials. Nano-hydride nucleation takes place in these regions, and growth is dictated by the character angle θ of the perfect dislocation. The equilibrium stacking fault width d eq varies dynamically to increase the local hydrostatic stress field and facilitate the formation of the nano-hydride, forming a constriction-like feature and leading to three distinct behaviors: d eq decreases for θ > 30°, d eq remains unchanged for θ = 30°, and d eq increases for θ < 30°. Remote hydrostatic and Escaig stresses are also shown to influence the nucleation stage, implying stress concentrations such as those ahead of crack tips may facilitate nano-hydride precipitation. Moreover, we identify a new hydrogen-induced 60° dislocation reaction that emits a Shockley partial on a conjugate plane, with potential implications for twin nucleation. Testable predictions from this study are then used to reinterpret previous results from the literature. In conclusion, these findings provide a comprehensive framework to assess nano-hydride formation and evolution at dislocations in nickel and other face-centered cubic metals, with important implications to hydrogen embrittlement.

Dislocations↗
DOE OSTI2025

Hydrogen diffusion induced dislocation transformations in a nickel superalloy

The diffusion of hydrogen in metals and alloys induces embrittlement that can adversely affect the structural properties. We examine the adsorption and diffusion of hydrogen in Inconel-718 (IN-718), and scrutinize the ensuing effects on the dislocation behavior in the alloy to elucidate the fundamental mechanisms of hydrogen-microstructure interactions from classical molecular simulations. Hydrogen adsorption increases with time until the surface saturates, while hydrogen diffusion exhibits strong temperature dependence, with diffusion coefficients converging above 1300 K regardless of the initial hydrogen concentration in the alloy. The diffusion in IN-718 is significantly sluggish than in pure Ni, Fe, or Cr, and is strongly impacted by hydrogen concentrations, resulting in an order of magnitude higher diffusion coefficient for hydrogen (10-14 m2/s relative to 10-15 m2/s) at high concentrations, especially below 600 K. Hydrogen diffusion coefficient varies from 10-12 to 10-15 m2/s in IN-718 depending on temperature (500–1400 K). More critically, our results reveal that increasing hydrogen concentration induces microstructural changes in the alloy, transforming perfect dislocations into stair-rods and Shockley partials, with higher temperatures favoring the latter. The results are significant for hydrogen fuel applications to gain insights into the materials chemistry for designing safer and more efficient propulsion systems, particularly in high-performance environments related to controlled hydrogen combustion applications.

Banerjee, Tanumoy↗
DOE OSTI2021

Thermal stability of additively manufactured austenitic 304L ODS alloy

Thermal stability and high-temperature mechanical properties of a 304L austenitic oxide dispersion strengthened (ODS) alloy manufactured via laser powder bed fusion (LPBF) are examined in this work. Additively manufactured 304L ODS alloy samples were aged at temperatures of 1000, 1100, and 1200 °C for 100 h in an argon atmosphere. Microstructure characterization of LPBF 304L ODS alloy before and after the thermal stability experiments revealed that despite the annihilation of dislocations, induced cellular substructure by the LPBF process was partially retained in the ODS alloy even after aging at 1200 °C. The size of Y-Si-O nanoparticles after aging at 1200 °C increased from 25 to 50 nm. EBSD analysis revealed that nanoparticles retained the microstructure of LPBF 304L ODS and hindered recrystallization and further grain growth. At 600 °C and 800 °C, the yield stress of the 290 and 145 MPa were measured, respectively, which are substantially higher than 113 MPa, and 68 MPa for 304L at the same temperatures. Furthermore, the creep properties of LPBF 304L ODS alloy were evaluated at a temperature of 700 °C under three applied stresses of 70, 85, and 100 MPa yielding a stress exponent (n) of ~7.7; the minimum creep rate at 100 MPa was found to be about two orders of magnitude lower than found in the literature for wrought 304L stainless steel.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Interaction of extended dislocations with nanovoid clusters

Voids of nanoscale dimensions in irradiated metals can act as obstacles to dislocation motion and cause strengthening. In this work, nanovoid strengthening and the influences of void size, void spacing and material properties, such as stacking fault energies, on dislocation bypass mechanisms are investigated using Phase Field Dislocation Dynamics, a three-dimensional mesoscale model that predicts the minimum energy pathway taken by discrete dislocations. A broad range of face centered cubic metals (copper, nickel, silver, rhodium, and platinum) and nanovoid sizes and spacings are treated, altogether spanning void size–to–dislocation stacking fault width ratios from less than unity to ten. Material γ-surfaces, calculated from ab initio methods, are input directly into the formulation. The analysis reveals that the critical bypass stress scales linearly with the linear void fraction, effective isotropic shear modulus, and ratio of the intrinsic to unstable stacking fault energies. With only a few exceptions, the critical stress is controlled by the stress required for the leading partial to impinge the voids (to move within range of the attractive image stress field of the void). When the void diameter is nearly an order of magnitude greater than the stacking fault width, the mechanism determining critical strength shifts to the stress for the dislocation to breakaway after partially cutting the void. Furthermore, this situation corresponds to that treated by line tension models and is realized here for Pt, with a sub-nanometer stacking fault width.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Effects of oxygen on the tensile properties and fracture behavior of the Ta-10 W refractory alloy at quasi-static and impact strain rates

This study investigates effects of pre-charged oxygen at levels up to ∼1750 ppm on the tensile properties of the refractory alloy Ta-10 W. Tests were conducted at temperatures to 1100 °C and strain rates from quasi-static (∼10−3 s−1) to impact (∼103 s−1). At all temperatures, ductility decreased with increasing oxygen concentration and could be visually identified as a ductile-to-brittle transition (DBT). Additionally, for a given oxygen concentration, ductility was lower at impact strain rate than at quasi-static. The DBT was accompanied by a change from ductile transgranular to more brittle modes, intergranular and transgranular cleavage. The oxygen concentrations associated with the DBT depend on test temperature and strain rate. However, the transitions themselves are not sharp and cannot be defined as occurring at a specific oxygen concentration. At impact strain rates, ductility is relatively insensitive to test temperatures in the range 300–1100 °C with similar embrittling effects of oxygen; however, oxygen has a more severe embrittling effect at room temperature. This behavior is reversed at quasi-static strain rates where the embrittling effect of oxygen is more severe at elevated temperatures than at room temperature. It appears this difference is related to the kinetics of oxygen diffusion to grain boundaries and crack tips. Specimens that were not pre-charged with oxygen but tensile tested in various partial pressures of oxygen underwent dynamic embrittlement during the test, with the degree of embrittlement increasing as the partial pressure of oxygen in the environment increased. Consistent with such a mechanism, ductility increased with increasing strain rate for a given oxygen partial pressure, which would be the reverse if only intrinsic dislocation mobilities were controlling.

Miller, Roger [ORNL] (ORCID:0000000172155851)↗