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NASA NTRS2006

Multiscale Modeling of Grain-Boundary Fracture: Cohesive Zone Models Parameterized From Atomistic Simulations

A multiscale modeling strategy is developed to study grain boundary fracture in polycrystalline aluminum. Atomistic simulation is used to model fundamental nanoscale deformation and fracture mechanisms and to develop a constitutive relationship for separation along a grain boundary interface. The nanoscale constitutive relationship is then parameterized within a cohesive zone model to represent variations in grain boundary properties. These variations arise from the presence of vacancies, intersticies, and other defects in addition to deviations in grain boundary angle from the baseline configuration considered in the molecular dynamics simulation. The parameterized cohesive zone models are then used to model grain boundaries within finite element analyses of aluminum polycrystals.

Glaessgen, Edward H.↗

NASA NTRS1989

Notch effects on room temperature tensile and bend properties of Ni3Al and Ni3Al+B

The notched mechanical properties of Ni3Al and Ni3Al+B prepared by powder metallurgy techniques have been determined in both tension and bending at room temperature. Tensile tests performed using double-notched specimens containing relatively blunt notches produced intergranular fracture in both Ni3Al and Ni3Al+B, with evidence of fracture initiating in an intergranular manner ahead of the blunt notch in both cases. Estimates of notched fracture toughness from bend tests and of local grain boundary fracture stress from the notched tensile tests suggest an increase in these values with boron addition.

Khadkikar, P. S.↗

NASA NTRS1989

Effects Of Aging On Embrittlement By Hydrogen

Report discusses study of grain-boundary fracture of hydrogen-charged nickel under conditions in which hydrogen is immobile. Thermally-charged nickel specimens aged at several temperatures for various periods of time to allow hydrogen to diffuse. Specimens then quenched and tested in liquid nitrogen (at temperature of 77 K) so distribution of hydrogen produced by aging maintained.

Lassila, D. H.↗

NASA NTRS2014

Ureilite Thin Section Preparation

Preparing thin and thick sections of ureilite type meteorites is a challenge that can confound even the most experienced section preparer. A common characteristic of these samples is the presence of carbon phases, particularly nanodiamonds, in the matrix along silicate grain boundaries, fractures, and cleavage plains [1]. The extreme hardness of the nanodiamonds presents a challenge to the section preparer in the form of high surface relief on the section. This hard material also causes considerable wear and tear on equipment and materials that are used for making the sections. These issues will be discussed and potentially helpful measures will be presented.

Harrington, R.↗

NASA NTRS1987

Room temperature tensile ductility in powder processed B2 FeAl alloys

It has been shown that it is possible to obtain significant room temperature tensile ductility in FeAl alloys using iron-rich deviations from stoichiometry. A comparison of the room temperature tensile and compressive behaviors of Fe-50 at. pct Al and Fe-40 at. pct Al shows that FeAl is brittle at higher Al contents because it fractures along grain boundaries before general yielding. Lower aluminum contents reduce the yield stress substantially and hence some ductility is observed before fracture. Addition of boron results in measurable improvements in ductility of Fe-40 at. pct Al and is accompanied by an increase in transgranular tearing on the fracture surface, suggesting a grain boundary strengthening mechanism. Increasing the cooling rate following annealing at 1273 K results in a large increase in the yield strength and a corresponding decrease in ductility.

Crimp, M. A.↗

NASA NTRS1998

Carbonates in fractures of Martian meteorite Allan Hills 84001: petrologic evidence for impact origin

Carbonates in Martian meteorite Allan Hills 84001 occur as grains on pyroxene grain boundaries, in crushed zones, and as disks, veins, and irregularly shaped grains in healed pyroxene fractures. Some carbonate disks have tapered Mg-rich edges and are accompanied by smaller, thinner and relatively homogeneous, magnesite microdisks. Except for the microdisks, all types of carbonate grains show the same unique chemical zoning pattern on MgCO3-FeCO3-CaCO3 plots. This chemical characteristic and the close spatial association of diverse carbonate types show that all carbonates formed by a similar process. The heterogeneous distribution of carbonates in fractures, tapered shapes of some disks, and the localized occurrence of Mg-rich microdisks appear to be incompatible with growth from an externally derived CO2-rich fluid that changed in composition over time. These features suggest instead that the fractures were closed as carbonates grew from an internally derived fluid and that the microdisks formed from a residual Mg-rich fluid that was squeezed along fractures. Carbonate in pyroxene fractures is most abundant near grains of plagioclase glass that are located on pyroxene grain boundaries and commonly contain major or minor amounts of carbonate. We infer that carbonates in fractures formed from grain boundary carbonates associated with plagiociase that were melted by impact and dispersed into the surrounding fractured pyroxene. Carbonates in fractures, which include those studied by McKay et al. (1996), could not have formed at low temperatures and preserved mineralogical evidence for Martian organisms.

Carbonates/analysis↗

NASA NTRS1987

The role of boron in ductilizing Ni3Al

Ductilization of Ni3Al at room temperature by microalloying with boron has been primarily attributed to the increased grain boundary cohesion in the presence of boron. However, another aspect of the role played by boron in ductilizing Ni3Al is revealed when the Hall-Petch relationships for Ni3Al and B-doped Ni3Al are compared. A shallower slope for the B-doped Ni3Al compared to that for Ni3Al indicates a reduced resistance to slip propagation across grain boundaries, and therefore reduced stress concentration at boundaries, in the presence of boron. This comparison of Hall-Petch relationships was carried out by generating data for powder processed B-doped Ni3Al at various grain sizes and by compiling data for Ni3Al from the literature. In addition, the room temperature fracture of B-doped Ni3Al has been shown to initiate along certain grain boundaries. The fracture eventually occurs by transgranular ductile tearing.

Vedula, K.↗

NASA NTRS1980

Microstructure and mechanical properties of bulk and plasma-sprayed y2O3-partially stabilized zirconia

Bulk 8.0 weight percent yttria partially stabilied zirconia (PSZ) was studied by light microscopy, transmission electron microscopy, X-ray analysis, microhardness testing, and fracture toughness testing. The as received PSZ contained spheroidal and grain boundary precipitates up to 4 micrometers in size. Spheroids up to 1.26 micrometers were metastable tetragonal; large spheroids were monoclinic. Grinding the PSZ into powder did not cause a significant amount of tetragonal to transform to monoclinic. This indicates that transformation toughness is not a significant mechanism in PSZ. Aging the PSZ at 1500 C caused the fine tetragonal precipitates to grow from 0.06 to 0.12 micrometers, in 250 minutes. A peak hardness of 1400 kg/sq mm was attained after 50 minutes. Solution annealing and quenching the as received PSZ eliminated the large precipitates, but fine tetragonal precipitates reformed on quenching. Aging at 1500 C caused the fine 0.02 micrometers tetragonal precipitates to grow into plates about 0.10 by 0.50 micrometers. A peak hardness of 1517 kg/sq mm was obtained after 250 minutes. On further aging, monoclinic percipitates formed along grain boundaries. The fracture toughness of the aged and unaged solution annealed and quenched PSZ was found to be between 2 and 3 MN /square root of m cubed. This range of fracture toughness is consistent with PSZ's that do not undergo transformation toughening.

Valentine, P. G.↗

NASA NTRS2000

Segregation Behavior of Sulfur and Other Impurities Onto the Free Surfaces of ED-Ni Deposits

Most researchers attribute grain boundary embrittlement in electro-deposited Nickel (ED-Ni) to the presence of small quantities of Sulfur as an impurity. It occurs in a highly mobile form that segregates to the grain boundaries. Evaluation of Sulfur segregation requires that a sample be fractured through the grain boundaries. However, this action may not always be possible. ED-Ni is inherently tough at ambient temperature, especially if a low level of Sulfur was intentionally maintained. A new method was developed to study Sulfur and other migrant species to the grain boundaries, which also migrate to free surfaces. A test specimen is heated by a quartz lamp within the sample preparation chamber, allowing the mobile species to migrate to polished free surfaces. There the mobile species are analyzed using X-ray photoelectron spectroscopy (XPS) also known as Electron Spectroscopy for Chemical Analysis (ESCA).

Panda, Binayak↗

NASA NTRS2001

Segregation Behavior of Sulfur and Other Impurities onto the Free Surfaces of ED-NI Deposits

Most researchers attribute grain boundary embrittlement in electro-deposited nickel (ED-Ni) to the presence of small quantities of sulfur as an impurity. It occurs in a highly mobile form that segregates to the grain boundaries. Evaluation of sulfur segregation requires that a sample be fractured through the grain boundaries. However, this action may not always be possible. ED-Ni is inherently tough at ambient temperature, especially if a low level of sulfur was intentionally maintained. A new method was developed to study sulfur and other migrant species to the grain boundaries, which also migrate to free surfaces. A test specimen is heated by a quartz lamp within the sample preparation chamber, allowing the mobile species to migrate to polished free surfaces. There the mobile species are analyzed using X-ray photoelectron spectroscopy (XPS) also known as Electron Spectroscopy for Chemical Analysis (ESCA).

Panda, B.↗

NASA NTRS1990

The development of physically based micro-mechanics - Based on the characteristic tip field of dislocation pileup

Based on the analytical solution by Eshelby et al. (1951) and the numerical calculations by Chou and Li (1969) and Armstrong et al. (1962), it is shown that the force, F, on the locked leading dislocation of a discrete dislocation pileup is capable of characterizing uniquely the stress, strain, and displacement field at the tip of the pileup, including the positions of the discrete mobile dislocations next to the leading dislocation. Conversely, the positions of the mobile dislocations can be used to measure F. The F thus measured can be used to study micro-plastic deformation and micro-fractures at grain boundaries or any other dislocation barriers.

Gao, Q.↗

NASA NTRS1974

The use of the ion probe mass spectrometer in the measurement of hydrogen concentration gradients in Monel K 500

The ion probe mass spectrometer was used to measure hydrogen concentration gradients in cathodically charged Monel K 500. Initial work with the ion probe involved the calibration of the instrument and the establishment of a suitable experimental procedure for this application. Samples of Monel K 500 were cathodically charged in a weak sulfuric acid solution. By varying the current density, different levels of hydrogen were introduced into the samples. Hydrogen concentration gradients were taken by ion sputtering on the surface of these samples and monitoring the behavior of the hydrogen mass peak as a function of time. An attempt was made to determine the relative amounts of hydrogen in the bulk and grain boundaries by analyzing a fresh fracture surface with a higher proportion of grain boundary area. It was found that substantially more hydrogen was detected in the grain boundaries than in the bulk, confirming the predictions of previous workers. A sputter rate determination was made in order to establish the rate of erosion.

Truhan, J. J., Jr.↗

NASA NTRS2006

Molecular-dynamics Simulation-based Cohesive Zone Representation of Intergranular Fracture Processes in Aluminum

A traction-displacement relationship that may be embedded into a cohesive zone model for microscale problems of intergranular fracture is extracted from atomistic molecular-dynamics simulations. A molecular-dynamics model for crack propagation under steady-state conditions is developed to analyze intergranular fracture along a flat 99 [1 1 0] symmetric tilt grain boundary in aluminum. Under hydrostatic tensile load, the simulation reveals asymmetric crack propagation in the two opposite directions along the grain boundary. In one direction, the crack propagates in a brittle manner by cleavage with very little or no dislocation emission, and in the other direction, the propagation is ductile through the mechanism of deformation twinning. This behavior is consistent with the Rice criterion for cleavage vs. dislocation blunting transition at the crack tip. The preference for twinning to dislocation slip is in agreement with the predictions of the Tadmor and Hai criterion. A comparison with finite element calculations shows that while the stress field around the brittle crack tip follows the expected elastic solution for the given boundary conditions of the model, the stress field around the twinning crack tip has a strong plastic contribution. Through the definition of a Cohesive-Zone-Volume-Element an atomistic analog to a continuum cohesive zone model element - the results from the molecular-dynamics simulation are recast to obtain an average continuum traction-displacement relationship to represent cohesive zone interaction along a characteristic length of the grain boundary interface for the cases of ductile and brittle decohesion. Keywords: Crack-tip plasticity; Cohesive zone model; Grain boundary decohesion; Intergranular fracture; Molecular-dynamics simulation

Yamakov, Vesselin I.↗

NASA NTRS1994

Orthopyroxene as a recorder of primitive achondrite petrogenesis: Major-, minor-, and trace-element systematics of orthopyroxene in Lodran

Considerable attention has been paid recently to the primitive achondrites because they may form a link between chondrites and more differentiated achondrite meteorites. A recent paper by Miyamoto and Takeda addresses the thermal history of lodranites Yamato 74357 and MAC 88177 as inferred from chemical zoning of pyroxene and olivine determined by electron microprobe analyses. Their results suggested that interstitial melt was present and then extracted. We have taken the analysis of Lodran-type meteorites one step further by incorporating the techniques of Electromagnetic Pulse/Wavelength Dispersive Spectroscopy (EMP/WDS) compositional imaging and scanning ion mass spectroscopy (SIMS) analysis. Orthopyroxene in Lodran is strongly zoned in CaO, Al2O3, TiO2, and Cr2O3 within the last 10-30 microns from the grain boundaries. The rims are reversely zoned in Mg-Fe, exhibiting Mg enrichment, and compositions change from a fairly uniform Wo3En94 within the grains to Wo1En96 at the rims. CaO drops from 1.6 to 0.6 wt% and Al2O3, TiO2, and Cr2O3 exhibit similar depletions. MnO is fairly uniform throughout the grains at around 0.5 wt%. Olivine is also reversely zoned with respect to not only grain boundaries but also to fractures within the grains, giving many olivine grains a complex, patchy zoning pattern. Some of the core-rim trace-element systematics for orthopyroxene are illustrated. Because of the rather narrow zoned rims in Lodran orthopyroxene and the low trace-element abundances, it is difficult to clearly resolve the trace-element systematics. Nevertheless it is evident that the cores are enriched in the incompatible trace elements Ce, Nd, Dy, Er, Yb, Y, and Zr relative to the rims.

Papike, J. J.↗

NASA NTRS1983

Compositional effects on Si3N4 fracture surfaces

Surface analysis techniques (X-ray, infrared reflection spectroscopy, Auger electron spectroscopy) applied to the same samples reveal that fracture surfaces of Si3N4 with Y2O3 densification aids possess a higher concentration of oxygen than the bulk. The oxide densification aids thus concentrate in the grain boundaries, and even low-temperature fracture is seen as occurring preferentially within the oxygen-enriched grain boundaries. It is found that increasing the concentrations of Y2O3 and Al2O3 increases the oxygen content of the fracture surface. A range of 13-15 percent Y2O3 + 6 percent Al2O3 gives an amorphous grain-boundary phase that is resistant to devitrification. Fracture occurs through the amorphous phase, and heat treatment at 1000 C has little effect on the amorphous phase.

Hench, L. L.↗

NASA NTRS2008

Multiscale Modeling of Intergranular Fracture in Aluminum: Constitutive Relation For Interface Debonding

Intergranular fracture is a dominant mode of failure in ultrafine grained materials. In the present study, the atomistic mechanisms of grain-boundary debonding during intergranular fracture in aluminum are modeled using a coupled molecular dynamics finite element simulation. Using a statistical mechanics approach, a cohesive-zone law in the form of a traction-displacement constitutive relationship, characterizing the load transfer across the plane of a growing edge crack, is extracted from atomistic simulations and then recast in a form suitable for inclusion within a continuum finite element model. The cohesive-zone law derived by the presented technique is free of finite size effects and is statistically representative for describing the interfacial debonding of a grain boundary (GB) interface examined at atomic length scales. By incorporating the cohesive-zone law in cohesive-zone finite elements, the debonding of a GB interface can be simulated in a coupled continuum-atomistic model, in which a crack starts in the continuum environment, smoothly penetrates the continuum-atomistic interface, and continues its propagation in the atomistic environment. This study is a step towards relating atomistically derived decohesion laws to macroscopic predictions of fracture and constructing multiscale models for nanocrystalline and ultrafine grained materials.

Yamakov, V.↗

NASA NTRS1972

Effect of metallurgical structure and properties on adhesion and friction behavior of cobalt alloys

The metallurgical structure and some of the mechanical properties of two cobalt alloys, cobalt-50% iron and cobalt-25% molybdenum-10% chromium, were determined under various heat treated conditions. The mechanical properties of the bcc disordered Co-50Fe alloy, which was found to be very brittle, indicated an exceedingly low fracture strength, low hardness, and very weak grain boundary strength. Ordering by suitable heat treatment only produced a more brittle material with a lower fracture strength and a slightly higher hardness value. Work hardening was found to produce a finer grain structure and a greater grain boundary strength. Tensile properties were examined. It was found that the Co-25Mo-10Cr alloy was difficult to place in the alpha Co solid solution condition, which limited the ability to use precipitation as a hardening reaction. Over two hundred adhesion cycles from zero contact load, to maximum load, to fracture were conducted between couples for each of the above alloys in an ultrahigh vacuum system which would permit the sample surfaces to be cleaned of all contaminant layers. In the Co-50Fe case, the calculated fracture stress from the adhesion tests showed values in the range of 80 to 150 k.s.i., which is about ten times greater than the values from tension tests.

Keller, D. V., Jr.↗

NASA NTRS2009

Stress Concentration and Fracture at Inter-variant Boundaries in an Al-Li Alloy

Delamination fracture has limited the use of lightweight Al-Li alloys. Studies of secondary, delamination cracks in alloy 2090, L-T fracture toughness samples showed grain boundary failure between variants of the brass texture component. Although the adjacent texture variants, designated B(sub s1) and B(sub s2), behave similarly during rolling, their plastic responses to mechanical tests can be quite different. EBSD data from through-thickness scans were used to generate Taylor factor maps. When a combined boundary normal and shear tensor was used in the calculation, the delaminating grains showed the greatest Taylor Factor differences of any grain pairs. Kernel Average Misorientation (KAM) maps also showed damage accumulation on one side of the interface. Both of these are consistent with poor slip accommodation from a crystallographically softer grain to a harder one. Transmission electron microscopy was used to confirm the EBSD observations and to show the role of slip bands in the development of large, interfacial stress concentrations. A viewgraph presentation accompanies the provided abstract.

Crooks, Roy↗