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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Atomistic simulations of He bubbles in Beryllium

Formation of He bubbles can have a significant effect on the microstructural evolution and properties of irradiated materials. In this report, we use atomistic simulations based on machine learning potentials to investigate the fundamental behavior of He bubbles in Be, with a specific focus on the shape, stability, and diffusivity of bubbles. Stability of He bubbles is quantified in terms of formation energies, which are determined as a function of the ratio of He/V. We find that He bubbles become unstable with respect to plastic deformation through punch-out dislocations around the bubble when the He/V ratio is larger than ~1.25, and the punch-out process induces the change of the regular bubble shape. In general, the bubble shape of He in Be is found to be ellipsoid-like. It is also found that for a fixed He/V ratio, the bubble attracts vacancies to become larger in size. If the bubble size is constant, the bubble attracts additional He atoms until the punch-out reaction occurs. The dominant diffusion mechanism of He bubbles changes from surface diffusion to volume diffusion as the temperature is increased, with a crossover occurring at about 900 K.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1985

Nonlinear quasi-fracture behavior of polymers

This paper deals with the nonlinear quasi-fracture behavior of polymers. Using the finite element method, the quasi-fracture model composed of an isolated craze opening with a nonlinear boundary envelope forces represented by oriented fibril domains is analyzed in simply-stressed rectangular plate. The stress distribution, the displacement profile, as well as the yield or plastic or flow zone adjacent to the craze tips are obtained. It is found that the variation of the stress distribution near the craze tip is not as sharp as that for an elastic crack. The initial load required for yielding or flowing is greater for the quasifracture as compared with that for a classical fracture. Under the same load the yield or flow zone is somewhat smaller as compared with that obtained on the basis of linear elastic-plastic fracture mechanics theory.

Sun, B. N.↗
NASA NTRS1989

Elevated temperature crack growth

Alloy 718 crack growth experiments were conducted to assess the ability of the selected path-independent (P-I) integrals to describe the elevated temperature crack growth behavior. These tests were performed on single edge notch (SEN) specimens under displacement control with multiple extensometers to monitor the specimen and crack mouth opening displacement (CMOD). The displacements in these tests were sufficiently high to induce bulk cyclic inelastic deformation of the specimen. Under these conditions, the linear elastic fracture mechanics (LEFM) parameter K does not correlate the crack growth data. The experimentally measured displacement gradients at the end of specimen gage length were used as the boundary conditions in elastic-plastic finite element method (FEM) analyses. These analyses were performed with a node release approach using CYANIDE, a GEAE FEM code, which included a gap element which is capable of efficiently simulating crack closure. Excellent correlation was obtained between the experimentally measured and predicted variation of stress and CMOD with crack length and the stress-CMOD loops for Alloy 718 tests conducted at 538 C. This confirmed the accuracy of the FEM crack growth simulation approach. The experimentally measured crack growth rate data correlated well the selected P-I integrals. These investigations have produced significant progress in developing P-I integrals as non-linear fracture mechanics parameters. The results suggest that this methodology has the potential of accurately describing elevated temperature crack growth behavior under the combined influence of thermal cycling and bulk elastic-inelastic deformation states.

Kim, K. S.↗
DOE OSTI2022

Visualization and validation of twin nucleation and early-stage growth in magnesium

The abrupt occurrence of twinning when Mg is deformed leads to a highly anisotropic response, making it too unreliable for structural use and too unpredictable for observation. Here, we describe an in-situ transmission electron microscopy experiment on Mg crystals with strategically designed geometries for visualization of a long-proposed but unverified twinning mechanism. Combining with atomistic simulations and topological analysis, we conclude that twin nucleation occurs through a pure-shuffle mechanism that requires prismatic-basal transformations. Also, we verified a crystal geometry dependent twin growth mechanism, that is the early-stage growth associated with instability of plasticity flow, which can be dominated either by slower movement of prismatic-basal boundary steps, or by faster glide-shuffle along the twinning plane. The fundamental understanding of twinning provides a pathway to understand deformation from a scientific standpoint and the microstructure design principles to engineer metals with enhanced behavior from a technological standpoint.

36 MATERIALS SCIENCE↗
DOE OSTI2020

In Situ Synchrotron X-ray Diffraction Investigations of the Nonlinear Deformation Behavior of a Low Modulus β -Type Ti36Nb5Zr Alloy

The low modulus β-type Ti alloys usually have peculiar deformation behaviors due to their low phase stability. However, the study of the underlying mechanisms is challenging since some physical mechanisms are fully reversible after the release of the load. In this paper, the deformation behavior of a low modulus β-type Ti36Nb5Zr alloy was investigated with the aid of in situ synchrotron X-ray diffraction (SXRD) during tensile loading. The evolution of lattice strains and relative integrated diffraction peak intensities of both the β and α” phases were analyzed to determine the characteristics of the potential deformation mechanisms. Upon loading, the α” diffraction spots appeared at specific azimuth angles of the two-dimensional SXRD patterns due to the <110> fiber texture of original β grains and the selection of favorable martensitic variants. The nonlinear deformation behavior originated from a reversible stress-induced martensitic transformation (SIMT). However, the SIMT contributed a little to the large recoverable strain of over 2.0%, which was dominated by the elastic deformation of the β phase. Various deformation mechanisms were activated successively at different applied strains, including elastic deformation, SIMT and plastic deformation. Our investigations provide in-depth understandings of the deformation mechanisms in β-type Ti alloys with low elastic modulus.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Considering interplay between multiple physical phenomena to elucidate single crystal-like texture, phase transformations, and mechanical behavior of directed energy deposited SS316L

A widespread implementation of large scale additive manufacturing (AM) processes, such as wire arc-directed energy deposition (WA-DED) AM can transform the current manufacturing supply chain networks. Naturally, such implementation requires control of the microstructural attributes, such as texture and phase evolution in the processed alloys. Currently, the texture evolution in fusion-based AM (F-BAM) processes is majorly rationalized by the phenomena occurring only during solidification. However, such rationalization is insufficient for understanding the evolution of primary and secondary crystallographic orientations, and consequently, fails to offer a comprehensive understanding and control of overall texture in F-BAM processed alloys. To this end, we report a single crystal (SX)-like texture in WA-DED processed SS316L for the first time. Furthermore, we assess the physical phenomena that may lead to such unique microstructural evolution during WA-DED AM. Subsequently, using microstructural characterization spanning the build height and thermomechanical simulations we investigate the effect of competitive growth and epitaxial growth occurring during solidification and thermally induced plastic deformation occurring post solidification on the overall texture of WA-DED processed SS316L. A spatial variation in solidification pathway is also established and correlated with variation in undercoolings across the build. Tensile tests revealed a strong orientation dependence of deformation mechanisms with over 110% elongation to failure of specimens deformed along <011>. Such anisotropy is rationalized using Schmid's analysis of dislocation slip and deformation twinning. Importantly, overall, the mechanisms outlined in this work will facilitate an enhanced understanding and subsequent control of texture evolution, solidification behavior and mechanical behavior of WA-DED processed steels.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Development of Predictive Model for Accurate Rupture Time from Multi-Axial Creep in Alloy 709 with Physics-Based Simulations

A physics-based model is developed to predict multiaxial creep behavior in Alloy 709 (A709), an advanced austenitic stainless steel intended for high-temperature applications such as Sodium Fast Reactors (SFRs). Compared to conventional stainless steels like 316H, A709 offers superior high-temperature performance; however, comprehensive data on its multiaxial creep response remain limited. To address this gap, a crystal plasticity finite element (CPFE) framework is used to simulate the deformation and failure mechanisms of A709 under multiaxial loading conditions. The model incorporates an extended Hu-Cocks dislocation creep formulation that accounts for precipitation effects, along with the Sham–Needleman model to capture grain boundary cavitation-driven failure. These advanced constitutive models enable a detailed understanding of the interplay between microstructural evolution and macroscopic creep response. Furthermore, the study evaluates the predictive accuracy of various effective stress measures in estimating creep rupture life, leveraging simulated multiaxial creep data. The findings provide critical insights into the applicability of different stress measures for engineering design and life prediction of A709 components operating under complex loading conditions. This work contributes to improving the reliability of high-temperature structural components by advancing predictive modeling capabilities for advanced austenitic steels.

Alloy 709↗
DOE OSTI2020

Nanoscale serration characteristics of additively manufactured superalloys

Structural elements made of nickel-based superalloys usually operate at high temperatures. Many surface failure mechanisms such as creep, fatigue, fretting fatigue, corrosion, and stress corrosion cracking start from the surface. Thus, studying the surface mechanical properties and deformation behavior of materials is vital in order to draw a correlation between the surface properties and failures. Herein, a nanoindentation technique was implemented to characterize surface properties of a widely used additively manufactured (AM) superalloy, i.e., Inconel 625. The specimens were tested in a range of temperatures in a vacuum chamber. Serrated plastic flow characterized by pop-in events during nanoindentation, known as Portevin-Le Chatelier (PLC) effect, was observed in all three tested elevated temperatures. This phenomenon depicts itself as bursts of plasticity in the loading section of the load-displacement curves. These bursts were studied comprehensively to explore incipient plasticity. Hertzian contact mechanics were implemented to extract the maximum shear stress beneath the indenter from the pop-in loads. The results show that the initial pop-in load increases as the temperature increases. The average initial pop-in load increases by almost four times from 300 °C to 650 °C. This was attributed to the formation of strengthening precipitates. The average size of the serrations and the magnitude of dislocation nucleation increase from 300 °C to 500 °C and decrease from 500 °C to 650 °C. Finally, the serrations are attributed to the dislocation generation and movement as well as their interaction with the solute atoms and precipitates.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Elevated temperature contact creep and friction of nickel-based superalloys using machine learning assisted finite element analysis

Nickel-based superalloys with superior thermochemical, mechanical, and tribological properties are highly utilized for critical components in several high temperature applications such as gas turbines and nuclear reactors. Inconel 617, in particular, is considered as one of the main candidate superalloys for tribo-components in very-high-temperature gas-cooled nuclear reactors. Recent findings indicate that this alloy grows unique surface oxide especially in a high-temperature helium environment with distinctive wear, friction, and contact properties. Here, this study investigates the high temperature contact area evolution and frictional behavior of Inconel 617 using finite element simulation and provides predictive models for the contact and friction performance at different normal loads, dwell times, and temperatures. High temperature helium-aged Inconel 617 top surface properties (up to 600 °C) are utilized along with a single asperity-based deformable elastic-plastic contact model under combined normal and tangential loading. Machine learning is used to assist the finite element results and to predict friction coefficient as well as contact area evolution. While a small difference is observed in the instantaneous friction coefficient (no dwell time) for all temperatures, friction coefficient increases considerably with dwell time. This shows that the effect of contact creep for longer dwell times significantly dominants the effect of high temperature variation in basic mechanical parameters such as modulus and yield strength. It is found that increasing temperature and dwell times lead to the friction coefficient increase, yet the dominance of dwell time effects decreases at higher temperatures and loads. While the analysis is presented for Inconel 617, the methodology is easy to be generalized and can be applied to other HT alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Direct ink writing of shear exfoliated two-dimensional nanomaterial- elastomeric multifunctional nanocomposite

Direct ink writing (DIW) of polymer nanocomposites with high loadings of two-dimensional (2D) nanofillers (graphene and hexagonal boron nitride (hBN)) is challenging because of potential clogging, use of hazardous solvents, and agglomeration. Here, in this work, a shear exfoliation and sieving method to prepare DIW ink with high loading of nanofillers produced from low-cost bulk layered materials such as graphite and bulk hBN powder for successful DIW printing without the use of any solvents, binders, or plasticizers. The single-step exfoliation technique resulted in a composite with substantial layer reduction along the c-axis, as confirmed by SEM, TEM, XRD, and Raman analysis. Incorporating exfoliated graphene (40 wt%) increased viscosity by ∼6 orders of magnitude due to enhanced particle–matrix interactions, leading to pronounced yield stress behavior and a yield stress of approximately 1598 Pa, which enabled excellent shape retention during extrusion. Using the DIW technique, porous structures such as desalination membranes, self-sensing bone scaffolds, thermal management coating, and serpentine strain sensors were fabricated. When tested in a direct contact membrane distillation setup, the fabricated membrane demonstrated a promising permeate flux of 21.85 Lm −2 h −1 and a salt rejection of 74.3 %. The fabricated serpentine sensor exhibited stable signal variations under cyclic tensile loading, with a working range of 0–200 % strain and a maximum gauge factor of 43,735. A cell culture test using the printed bone scaffold demonstrated promising cell attachment and proliferation. The DIW printed hBN nanocomposite exhibited reversible shape change under heat, demonstrating potential 4D printing capability and efficient thermal management when exposed to high heat or flame.

Desalination↗
NASA NTRS1975

Numerical nonlinear inelastic analysis of stiffened shells of revolution. Volume 1: Theory manual for STARS-2P digital computer program

The theoretical analysis background for the STARS-2P nonlinear inelastic program is discussed. The theory involved is amenable for the analysis of large deflection inelastic behavior in axisymmetric shells of revolution subjected to axisymmetric loadings. The analysis is capable of considering such effects as those involved in nonproportional and cyclic loading conditions. The following are also discussed: orthotropic nonlinear kinematic hardening theory; shell wall cross sections and discrete ring stiffeners; the coupled axisymmetric large deflection elasto-plastic torsion problem; and the provision for the inelastic treatment of smeared stiffeners, isogrid, and waffle wall constructions.

Svalbonas, V.↗
DOE OSTI2022

Exploring the deformation behavior of nanotwinned Al–Zr alloy via in situ compression

Nanotwinned metals have demonstrated the capacity for concomitant high strength and ductility. However, metals with high stacking fault energies, such as aluminum (Al), have a low propensity for twin formation. Here, we show the fabrication of supersaturated solid-solution Al–Zr alloys with a high density of growth twins. Incoherent twin boundaries (ITBs) are strong barriers to dislocation motion, while mobile partial dislocations promote plasticity. These deformable nanotwinned Al–Zr alloys reach a flow stress of ∼1 GPa, as demonstrated using in situ micropillar compression tests. Density functional theory calculations uncover the role Zr solute plays in the formation and deformation of the nanotwinned microstructure. This study features a strategy for incorporating ITBs and 9R phase into Al alloys for simultaneous benefits to strength and deformability.

Richter, N. A. (ORCID:0000000332732276)↗
NASA NTRS1973

Experiments on stiffened conical shell structures using cast epoxy models

Description of a casting technique for fabricating high-quality plastic structural models, and review of results regarding the use of such specimens to parametrically study the effect of base ring stiffness on the critical buckling pressure of a ring-stiffened conical shell. The fabrication technique involves machining a metal mold to the desired configuration and vacuum-drawing the plastic material into the mold. A room-temperature curing translucent thermoset epoxy was the casting material selected. A shell of revolution computer program which employs a nonlinear axisymmetric prebuckling strain field to obtain a bifurcation buckling solution was used to guide the selection of congifurations tested. The shell experimentally exhibited asymmetric collapse behavior, and the ultimate load was considerably higher than the analytical bifurcation prediction. The asymmetric buckling mode shape, however, initially appeared at a pressure near the analysis bifurcation solution.

Williams, J. G.↗
NASA NTRS1995

Three-dimensional CTOA and constraint effects during stable tearing in a thin-sheet material

A small strain theory, three-dimensional elastic-plastic finite element analysis was used to simulate fracture in thin sheet 2024-T3 aluminum alloy in the T-L orientation. Both straight and tunneled cracks were modeled. The tunneled crack front shapes as a function of applied stress were obtained from the fracture surface of tested specimens. The stable crack growth behavior was measured at the specimen surface as a function of applied stress. The fracture simulation modeled the crack tunneling and extension as a function of applied stress. The results indicated that the global constraint factor, alpha(sub g), initially dropped during stable crack growth. After peak applied stress was achieved, alpha(sub g) began to increase slightly. The effect of crack front shape on alpha(sub g) was small, but the crack front shape did greatly influence the local constraint and through-thickness crack-tip opening angle (CTOA) behavior. The surface values of CTOA for the tunneled crack front model agreed well with experimental measurements, showing the same initial decrease from high values during the initial 3mm of crack growth at the specimen's surface. At the same time, the interior CTOA values increased from low angles. After the initial stable tearing region, the CTOA was constant through the thickness. The three-dimensional analysis appears to confirm the potential of CTOA as a two-dimensional fracture criterion.

Dawicke, D. S.↗
DOE OSTI2021

Phase evolution in two-phase alloys during severe plastic deformation

Herein, phase evolution in FCC metals with strongly interacting alloy components during severe plastic deformation is investigated using molecular dynamics simulations. Specifically, we study the alloy microstructure in steady state, nucleation and growth of precipitates in supersaturated alloys, and the decomposition of precipitates in undersaturated alloys. The results are compared to a modified effective temperature model, providing a physical understanding for the atomic processes underlying the model and a perspective on its strengths and weaknesses. Key observations in this work are nucleation and growth of precipitates during SPD at a temperature of 100 K; Gibbs-Thomson-like behavior relating solubility to precipitate size under steady-state shearing; a direct relationship between the effective temperature and the shear modulus; and the importance of cluster agglomeration during precipitate growth. The study also reveals that the mechanisms of forced chemical mixing depends on precipitate size, adding complications for effective temperature models describing inhomogeneous systems. The simulations are shown to provide good semiquantitative agreement with experimental findings reported in the literature.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mesoscopic-scale complexity in macroscopically-uniform plastic flow of an Al 0.3 CoCrFeNi high-entropy alloy

The concept of a smooth and homogeneous plastic flow of solids is nowadays constantly challenged by various observations of the self-organization of crystal defects on mesoscopic scales pertaining, e.g., to acoustic emission or the evolution of the local strain field. Such investigations would be of particular interest for High-Entropy Alloys (HEAs) characterized by extremely complex microstructures. However, the complexity of their deformation has been only studied in relation to the jerky flow. The present work explores a mesoscale complexity of the macroscopically-smooth plastic flow of an Al 0.3 CoCrFeNi alloy. Here, an inclusive approach involving various experimental methods and complementary nonlinear analyses allowed to reveal transitions between distinct dynamical regimes, which may be assimilated with noises of different colors, in particular the blue noise that is rarely observed in complex systems, and various kinds of reddened behavior. Such findings provide significant new insights into the micro/macro transition in the deformation behavior of HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The impact of nickel concentration and stacking fault energy on deformation mechanisms in high-purity austenitic Fe-Cr-Ni alloys

Understanding how composition affects deformation mechanisms in austenitic stainless steels is essential for developing accurate predictive models of stress-induced failures and stress corrosion cracking. Nickel (Ni), an element classified as a critical element, plays a crucial role in these processes. It is important to examine how Ni concentration influences stacking fault energy (SFE) and, consequently, the deformation mechanisms of austenitic stainless steels. However, in commercial stainless steels, the effects of other alloying elements and impurities can obscure Ni's role, complicating efforts to isolate its impact. Here, in this study, we use two high-purity Fe-Cr-Ni alloys to investigate how Ni concentration and SFE interact to alter deformation mechanisms and induce martensitic transformation. By combining in situ synchrotron X-ray diffraction (XRD) tensile testing and post-mortem electron microscopy with density functional theory simulations, we gain precise insights into these phenomena. We find that the Fe18Cr10Ni (wt%) alloy, with its low SFE, exhibits higher stacking fault probability, deformation-induced martensitic transformation, and a lesser increase in dislocation density with plastic strain. In contrast, the Fe18Cr14Ni (wt%) alloy, with its higher SFE, shows enhanced deformation twinning and greater dislocation density with increasing strain. These findings from high-purity ternary alloys provide valuable insights that can guide the search for alternative elements to replace Ni while achieving similar effects on phase stability and deformation behavior.

36 MATERIALS SCIENCE↗