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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials

Abstract This investigation presents a generally applicable framework for parameterizing interatomic potentials to accurately capture large deformation pathways. It incorporates a multi-objective genetic algorithm, training and screening property sets, and correlation and principal component analyses. The framework enables iterative definition of properties in the training and screening sets, guided by correlation relationships between properties, aiming to achieve optimal parametrizations for properties of interest. Specifically, the performance of increasingly complex potentials, Buckingham, Stillinger-Weber, Tersoff, and modified reactive empirical bond-order potentials are compared. Using MoSe 2 as a case study, we demonstrate good reproducibility of training/screening properties and superior transferability. For MoSe 2 , the best performance is achieved using the Tersoff potential, which is ascribed to its apparent higher flexibility embedded in its functional form. These results should facilitate the selection and parametrization of interatomic potentials for exploring mechanical and phononic properties of a large library of two-dimensional and bulk materials.

Zhang, Xu↗
DOE OSTI2021

Hydraulic Modeling of Induced and Propagated Fractures: Analysis of Flow and Pressure Data From Hydromechanical Experiments in the COSC-1 Deep Borehole in Crystalline Rock Near Åre, Sweden

To characterize the coupled hydromechanical behavior of rock fractures, the step-rate injection method for fracture in-situ properties (SIMFIP) was conducted with a specialized downhole probe developed by Guglielmi et.al. In June 2019, a field campaign was carried out near Åre, Sweden, where the SIMFIP probe was applied in the Collisional Orogeny in the Scandinavian Caledonides-1 scientific borehole to understand the dynamics of injection-induced fracture initiation, fracture opening, and shearing due to water injection-withdrawal in a borehole interval isolated by two packers. Three intervals were investigated at ~500 m depth: (a) an unfractured section (intact rock), (b) a section with non-conductive fractures, and (c) a section with hydraulically conductive fractures. Pressure, injection flow rate, and borehole wall displacement were simultaneously measured during the tests. In the present study, the geometry of the induced fracture and deformation of existing fractures at different time stages of the tests are determined based on a hydrologic model by using the measured pressure and flow data during each time stage of the experiment. A numerical model for the fluid flow within the fracture and the packed-off borehole interval is implemented within COMSOL Multiphysics. By matching model simulations with observed data for all three sections, estimates of the induced and propagated fractures' radius and aperture at successive time stages have been obtained in each case. We could also determine the non-linear relationship between fracture aperture and pressure for values above fracture opening pressures. The model results provide insights for the understanding of pressure-induced fracture initiation and propagation in crystalline rock.

58 GEOSCIENCES↗
DOE OSTI2020

Revisiting the first Sandia Fracture Challenge with transient deformation heating and strain localization considerations

In this study, we present a systematic experimental study and accompanying theoretical analysis of the dependence of ductile fracture on strain localization, strain hardening rates, deformation-induced thermal softening, and transient heat conduction under spatially uniform as well as spatially heterogeneous deformation. Spatially uniform cases are studied via standard dogbone shaped specimens subject to uniaxial tension. Spatially heterogeneous deformation is studied via the so-called Sandia Fracture Challenge (SFC) specimen, which is a standard compact tension specimen modified with three machined holes in front of a blunt notch. We utilize the same precipitation hardened martensitic stainless steel used in the first SFC experiments, i.e. 15-5 PH with an H1075 heat treatment. We also study 15-5 PH in Condition A and with the H900 heat treatment, each of which has a different hardening behavior and ductility. We find that the ductility does not correlate with the deformation to first crack initiation in the SFC specimen. Instead, hardening rates are better correlated. Moreover, a re-examination finds that an accurate calibration of the hardening rates is strongly correlated with accurate blind predictions of ductile fracture in the SFC specimens. Given that thermal softening can greatly affect hardening rates, we provided a thermographic analysis of deformation-induced heating and transient heat transfer in both the dogbone shaped samples and the SFC specimens. Transient heating in stainless steels is found to have first-order effects on the strain at the onset of necking, strain to fracture, as well as strain localization and ductile fracture in complex geometries even under so-called quasi-static loading rates.

42 ENGINEERING↗
DOE OSTI2021

Characteristics of Premature Creep Failure in Over-tempered Base Metal of Grade 91 Steel Weldment

Characteristics of premature creep failure in the over-tempered base metal (OT-BM) of a Grade 91 steel weldment are investigated with specially designed creep experiments and advanced microstructure characterization. In situ digital image correlation (DIC) strain measurements reveal that local creep strain as high as 100% accumulated in the OT-BM, compared with only 10% nominal strain over the gauge length. The creep strain rate in the OT-BM is identical to that in the intercritical heat-affected zone and fine-grained heat-affected zone at the secondary creep stage and early tertiary stage, but faster at the late tertiary stage. Microstructural analysis shows that highly recovered microstructure in the OT-BM leads to the lowest hardness, the largest grain size, the lowest fraction of coincidence site lattice boundaries, and the lowest localized strain energy. Dislocation creep and transgranular creep fracture are the dominant deformation and fracture mechanisms in the OT-BM under the current creep testing condition of a low temperature (550 °C) and a high stress (215 MPa).

42 ENGINEERING↗
NASA NTRS1966

Earth's zonal deformations.

Flows and fractures as types of deformation occurring on Earth under huge loads of ice suggested by isostatic compensation of Antarctica, Arctic basin and glaciated region in North America

ARCTIC↗
NASA NTRS1972

Deformation, recrystallization, strength, and fracture of press-forged ceramic crystals.

Sapphire and ruby were very difficult to press-forge because they deformed without cracking only in a limited temperature range before they melted. Spinel crystals were somewhat easier and MgO, CaO, and TiC crystals much easier to forge. The degree of recrystallization that occurred during forging (which was related to the ease and type of slip intersections) varied from essentially zero in Al2O3 to complete (i.e., random polycrystalline bodies were produced) in CaO. Forging of bi- and polycrystalline bodies produced incoherent bodies as a result of grain-boundary sliding. Strengths of the forged crystals were comparable to those of dense polycrystalline bodies of similar grain size. However, forged and recrystallized CaO crystals were ductile at lower temperatures than dense hot-pressed CaO. This behavior is attributed to reduced grain-boundary impurities and porosity. Fracture origins could be located, indicating that fracture in the CaO occurs internally as a result of surface work hardening caused by machining.-

Rice, R. W.↗
NASA NTRS1995

NASA-UVA Light Aerospace Alloy and Structures Technology program (LA2ST)

The objective of the LA2ST Program is to conduct interdisciplinary graduate student research on the performance of next generation, light-weight aerospace alloys, composites, and thermal gradient structures in collaboration with NASA-Langley researchers. The general aim is to produce relevant data and basic understanding of material mechanical response, environment/corrosion behavior, and microstructure; new monolithic and composite alloys; advanced processing methods; new solid and fluid mechanics analyses; measurement and modeling advances; and a pool of educated students for aerospace technologies. Specific technical objectives are presented for each of the following research projects: time-temperature dependent fracture in advanced wrought ingot metallurgy, and spray deposited aluminum alloys; cryogenic temperature effects on the deformation and fracture of Al-Li-Cu-In alloys; effects of aging and temperature on the ductile fracture of AA2095 and AA2195; mechanisms of localized corrosion in alloys 2090 and 2095; hydrogen interactions in aluminum-lithium alloys 2090 and selected model alloys; mechanisms of deformation and fracture in high strength titanium alloys (effects of temperature and hydrogen and effects of temperature and microstructure); evaluations of wide-panel aluminum alloy extrusions; Al-Si-Ge alloy development; effects of texture and precipitates on mechanical property anisotropy of Al-Cu-Mg-X alloys; damage evolution in polymeric composites; and environmental effects in fatigue life prediction - modeling crack propagation in light aerospace alloys.

Starke, Edgar A., Jr.↗
NASA NTRS1994

The effect of various metallurgical parameters on the flow and fracture behavior of polycrystalline NiAl near the brittle-to-ductile transition

An investigation of the effect of various metallurgical parameters such as interfaces, allowing additions, test temperature, and strain rate on the flow and fracture behavior of polycrystalline NiAl is summarized. From this study, a more complete understanding of the deformation and fracture behavior of polycrystalline NiAl near the brittle-to-ductile transition temperature has been developed. A mechanism for the BDTT is proposed that is based on the operation of localized dislocation climb processes that operate within the vicinity of the grain boundaries and provide the additional deformation mechanisms necessary for grain-to-grain compatibility during plastic deformation. Finally, methods for improving the low temperature mechanical behavior of NiAl were considered and reviewed within the context of the present knowledge of NiAl-based materials and the operative deformation and fracture mechanisms determined in this study. Special emphasis was placed on the use of second phases for improving low temperature properties.

Noebe, Ronald D.↗
NASA NTRS2002

Micromechanics Modeling of Fracture in Nanocrystalline Metals

Nanocrystalline metals have very high theoretical strength, but suffer from a lack of ductility and toughness. Therefore, it is critical to understand the mechanisms of deformation and fracture of these materials before their full potential can be achieved. Because classical fracture mechanics is based on the comparison of computed fracture parameters, such as stress intlmsity factors, to their empirically determined critical values, it does not adequately describe the fundamental physics of fracture required to predict the behavior of nanocrystalline metals. Thus, micromechanics-based techniques must be considered to quanti@ the physical processes of deformation and fracture within nanocrystalline metals. This paper discusses hndamental physicsbased modeling strategies that may be useful for the prediction Iof deformation, crack formation and crack growth within nanocrystalline metals.

Glaessgen, E. H.↗
DOE OSTI2021

Phase-field modeling of rate-dependent fluid-driven fracture initiation and propagation

The rate-dependent behavior associated with deformation and fracturing of materials, such as natural rocks, poses significant challenges for modeling. In addition to the complications of the viscoelastic response, the speed of fracture propagation reflects micromechanical mechanisms in the fracture process zone(FPZ). In order to represent these complicated behaviors, a thermodynamically consistent, rate-dependent fracture model is required. Based on rigorous thermodynamic principles, we derive a rate-dependent phase-field mechanical model coupled with single-phase fluid flow in both the matrix and the fracture. The model is guaranteed to satisfy energy conservation during fracture propagation. Here, the system of equations is solved using the introduced solution procedure and a novel preconditioner that accounts for the complex fluid-structure interaction. The proposed phase-field model is tested against several benchmark problems on solid-fluid coupling, fluid-driven fracture propagation and rate-dependent viscoelastic deformation. The model serves as a strong basis for investigating rate-dependent fracturing experiments and for making predictions of material behaviors under new conditions.

42 ENGINEERING↗
NASA NTRS1981

Analysis of cracks emanating from a circular hole in unidirectional fiber reinforced composites, part 2

An analytical method is developed for cracks emanating from a circular hole in an off-axis unidirectional fiber-reinforced composite. The method which is formulated by using conservation laws of elasticity and fundamental relationships in anisotropic fracture mechanics, provides a convenient and accurate means to examine the complicated crack behavior, when used in conjunction with a suitable numerical scheme such as the finite element method. The formulation is eventually reduced to a system of linear algebraic equations of mixed-mode stress intensity factors. Fracture parameters, describing crack-tip deformation and fracture in the composite, are obtained explicitly. Effects of material anisotropy and crack/hole geometry are examined also. Of particular interest are the energy release rates associated with crack extension; their values are evaluated for various cases. Results show that mixed-mode stress intensity factors and energy release rates associated with the cracks emanating from a hole change very appreciably with fiber orientation in the composite. K sub 1 and G increase monotonically with increasing theta; but K sub 2 reaches its maximum at theta = 45 deg, and then decreases gradually as theta increases further.

Wang, S. S.↗
DOE OSTI2023

Artificial neural network potentials for mechanics and fracture dynamics of two-dimensional crystals **

Understanding the mechanics and failure of materials at the nanoscale is critical for their engineering and applications. The accurate atomistic modeling of brittle failure with crack propagation in covalent crystals requires a quantum mechanics-based description of individual bond-breaking events. Artificial neural network potentials (NNPs) have emerged to overcome the traditional, physics-based modeling tradeoff between accuracy and accessible time and length scales. Previous studies have shown successful applications of NNPs for describing the structure and dynamics of molecular systems and amorphous or liquid phases of materials. However, their application to deformation and failure processes in materials is still uncommon. In this study, we discuss the apparent limitations of NNPs for the description of deformation and fracture under loadings and propose a way to generate and select training data for their employment in simulations of deformation and fracture simulations of crystals. We applied the proposed approach to 2D crystalline graphene, utilizing the density-functional tight-binding method for more efficient and extensive data generation in place of density functional theory. Then, we explored how the data selection affects the accuracy of the developed artificial NNPs. It revealed that NNP’s reliability should not only be measured based on the total energy and atomic force comparisons for reference structures but also utilize comparisons for physical properties, e.g. stress–strain curves and geometric deformation. In sharp contrast to popular reactive bond order potentials, our optimized NNP predicts straight crack propagation in graphene along both armchair and zigzag (ZZ) lattice directions, as well as higher fracture toughness of ZZ edge direction. Our study provides significant insight into crack propagation mechanisms on atomic scales and highlights strategies for NNP developments of broader materials.

2D materials↗
NASA NTRS1971

Investigation of high temperature fracture of T-111 and ASTAR-811C

The high temperature deformation and fracture behavior of T-111 and ASTAR-811C were studied over the temperature range 982 to 2205 C (1800 to 4000 F). As-cast and wrought-recrystallized material as well as GTA welds in sheet and plate were evaluated using conventional tensile and creep tests. Post test examinations were performed using optical metallography, scanning electron microscopy and transmission electron microscopy. A high temperature region of reduced ductility, in terms of tensile elongation, was identified for both alloys. The reduction in tensile elongation became more severe with increase in grain size, being near catastrophic for the as-cast specimens. Optical and electron metallography indicated that even for failures at very low total strain, considerable deformation of a very localized nature had occurred prior to fracture.

Gold, R. E.↗
DOE OSTI2020

Mechanical Properties and Deformation Behavior of Additively Manufactured 316L Stainless Steel (FY2020)

The Transformational Challenge Reactor (TCR) program plans to build most of the TCR core components through additive manufacturing (AM) processes. These processes include laser powder bed fusion (LPBF) for the metallic (316L) components and the newly developed combined process of binderjet printing and chemical vapor infiltration (CVI) for the SiC fuel matrix. Mechanical testing and characterization tasks have been carried out since the beginning of the TCR program to (1) build a property database for the AM materials that will be used in TCR core and (2) to assess the materials’ performance in TCR-relevant conditions. This document reports the outcome of the testing and characterization efforts for the fiscal year with a focus on the mechanical performance data of AM 316L stainless steel (SS). Baseline tensile testing over a wide temperature range of room temperature–600 °C was completed for the AM 316L alloy in as-built, stress-relieved, and solution-annealed conditions. The as-built 316L showed the highest strength, and the alloy after the post-build treatments showed reduced strengths in the low-strain range. However, the strength differences among the AM materials became insignificant in the later part of deformation. Furthermore, regardless of post-build processing, the AM 316L SS showed higher strength and comparable ductility when compared with wrought 316L SS. Thermal creep testing and microstructural evolution during creep deformation were also performed under selected conditions. It was found that the AM 316L steel showed the best creep resistance in the stress-relieved condition. In-situ tensile tests were performed using scanning electron microscopy and 1-ID beamline at the Advanced Photon Source to elucidate the deformation and fracture behavior of AM 316L and the evolution of crystalline stress, dislocations, and pore distribution. Using these in-situ testing data, an in-depth analysis of the roles of microstructural features in deformation and fracture processes is presented herein. The final section of the document introduces ongoing and future activities for materials testing and characterization, including irradiation effect studies and ball punch testing on AM 316L and AM IN718 alloys.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

Enabling Particulate Materials Processing Science for High-Consequence, Small-Lot Precision Manufacturing

This Laboratory Directed Research and Development project developed and applied closely coupled experimental and computational tools to investigate powder compaction across multiple length scales. The primary motivation for this work is to provide connections between powder feedstock characteristics, processing conditions, and powder pellet properties in the context of powder-based energetic components manufacturing. We have focused our efforts on multicrystalline cellulose, a molecular crystalline surrogate material that is mechanically similar to several energetic materials of interest, but provides several advantages for fundamental investigations. We report extensive experimental characterization ranging in length scale from nanometers to macroscopic, bulk behavior. Experiments included nanoindentation of well-controlled, micron-scale pillar geometries milled into the surface of individual particles, single-particle crushing experiments, in-situ optical and computed tomography imaging of the compaction of multiple particles in different geometries, and bulk powder compaction. In order to capture the large plastic deformation and fracture of particles in computational models, we have advanced two distinct meshfree Lagrangian simulation techniques: 1.) bonded particle methods, which extend existing discrete element method capabilities in the Sandia-developed , open-source LAMMPS code to capture particle deformation and fracture and 2.) extensions of peridynamics for application to mesoscale powder compaction, including a novel material model that includes plasticity and creep. We have demonstrated both methods for simulations of single-particle crushing as well as mesoscale multi-particle compaction, with favorable comparisons to experimental data. We have used small-scale, mechanical characterization data to inform material models, and in-situ imaging of mesoscale particle structures to provide initial conditions for simulations. Both mesostructure porosity characteristics and overall stress-strain behavior were found to be in good agreement between simulations and experiments. We have thus demonstrated a novel multi-scale, closely coupled experimental and computational approach to the study of powder compaction. This enables a wide range of possible investigations into feedstock-process-structure relationships in powder-based materials, with immediate applications in energetic component manufacturing, as well as other particle-based components and processes.

36 MATERIALS SCIENCE↗
NASA NTRS1983

Complexities of high temperature metal fatigue: Some steps toward understanding

After pointing out many of the complexities that attend high temperature metal fatigue beyond those already studied in the sub-creep range, a description of the micromechanisms of deformation and fracture is presented for several classes of materials that were studied over the past dozen years. Strainrange Partitioning (SRP) is used as a framework for interpreting the results. Several generic types of behavior were observed with regard both to deformation and fracture and each is discussed in the context of the micromechanisms involved. Treatment of cumulative fatigue damage and the possibility of ""healing'' of damage in successive loading loops, has led to a new interpretation of the Interaction Damage Rule of SRP. Using the concept of ""equivalent micromechanistic damage'' -- that the same damage on a microscopic scale is induced if the same hysteresis loops are generated, element for element -- it turns out the Interaction Damage Rule essentially compounds a number of variants of hysteresis loops, all of which have the same damage according to SRP concepts, into a set of loops each containing only one of the generic SRP strainranges. Thus the damage associcated with complex loops comprising several types of strainrange is analyzed by considering a combination of loops each containing only one type of strainrange. This concept is expanded to show how several independent loops can combine to ""heal'' creep damage in a complex loading history.

Manson, S. S.↗
NASA NTRS1988

The effect of hydrogen on deformation substructure, flow and fracture in a nickel-base single crystal superalloy

The room temperature flow and fracture of a nickel-base single crystal gamma/gamma-/prime superalloy in the presence and absence of hydrogen is explored. The procedure of hydrogen-charging employed in this study provides a very high and uniform hydrogen concentration of the order of 5000 at.-ppm in the material. It is shown that the most compelling hydrogen-induced changes in deformation behavior are enhanced dislocation accumulation in the gamma matrix and extensive cross-slip of super-dislocations. The explanation of these changes is proposed. Both effects contribute to the increase of flow stress and the notable work hardening that occurs prior to fracture. Hydrogen enhanced strain localization in the gamma matrix leads to the dramatic loss of ductility and premature cracking, which manifests as failure macroscopically parallel to the 100-plane-oriented faces of gamma-prime precipitates. On the microscale, cracking, while limited to the gamma matrix, occurs parallel to multiple 111-plane-oriented slip systems.

Dollar, M.↗