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NASA NTRS1982

Molecular dynamics simulation of propagating cracks

Steady state crack propagation is investigated numerically using a model consisting of 236 free atoms in two (010) planes of bcc alpha iron. The continuum region is modeled using the finite element method with 175 nodes and 288 elements. The model shows clear (010) plane fracture to the edge of the discrete region at moderate loads. Analysis of the results obtained indicates that models of this type can provide realistic simulation of steady state crack propagation.

Mullins, M.↗

DOE OSTI2021

A Continuum Dislocation Dynamics Crystal Plasticity Approach to Irradiated Body-Centered Cubic α-Iron

Radiation-induced embrittlement of reactor pressure vessel (RPV) steels can potentially limit the operating life of nuclear power plants. Over extended exposure to radiation doses, these body-centered cubic (BCC) irons demonstrate irradiation damage. Here, we present a continuum dislocation density (CDD) crystal plasticity model to capture the interaction among dislocations and self-interstitial atom (SIA) loops in α-iron. We demonstrate the importance of modeling cross slip using a combined stochastic Monte Carlo approach and the role of slip system strength anisotropy in capturing stochastic cross slip interactions. Through these captured interactions, the CDD crystal plasticity model can capture both the stress response and the physical evolution of dislocations on different slip system planes. Single-crystal verification experiments are used to calibrate the CDD crystal plasticity model, and a set of simplified polycrystalline simulations demonstrates the model’s ability to capture the stress response from tensile experiments on α-iron.

36 MATERIALS SCIENCE↗

NASA NTRS1991

An empirical approach to predicting long term behavior of metal particle based recording media

Alpha iron particles used for magnetic recording are prepared through a series of dehydration and reduction steps of alpha-Fe2O3-H2O resulting in acicular, polycrystalline, body centered cubic (bcc) alpha-Fe particles that are single magnetic domains. Since fine iron particles are pyrophoric by nature, stabilization processes had to be developed in order for iron particles to be considered as a viable recording medium for long term archival (i.e., 25+ years) information storage. The primary means of establishing stability is through passivation or controlled oxidation of the iron particle's surface. Since iron particles used for magnetic recording are small, additional oxidation has a direct impact on performance especially where archival storage of recorded information for long periods of time is important. Further stabilization chemistry/processes had to be developed to guarantee that iron particles could be considered as a viable long term recording medium. In an effort to retard the diffusion of iron ions through the oxide layer, other elements such as silicon, aluminum, and chromium have been added to the base iron to promote more dense scale formation or to alleviate some of the non-stoichiometric behavior of the oxide or both. The presence of water vapor has been shown to disrupt the passive layer, subsequently increasing the oxidation rate of the iron. A study was undertaken to examine the degradation in magnetic properties as a function of both temperature and humidity on silicon-containing iron particles between 50-120 deg C and 3-89 percent relative humidity. The methodology to which experimental data was collected and analyzed leading to predictive capability is discussed.

Hadad, Allan S.↗

NASA NTRS1992

An empirical approach to predicting long term behavior of metal particle based recording media

Hadad, Allan S.↗

DOE OSTI2021

Probing the lattice structure of dynamically compressed and released single crystal iron through the alpha to epsilon phase transition

In this work, experiments using broadband Laue x-ray diffraction (XRD) were used to examine the lattice structure of dynamically compressed [100]-oriented single crystal iron samples at the Dynamic Compression Sector at the Advanced Photon Source. These experiments used 1 μm thick iron single crystal samples sandwiched between a polyimide ablator and a polycarbonate window. A 100 J, 10 ns duration laser pulse incident on the polyimide ablator was used to shock compress the iron samples to initial stresses greater than 25 GPa, exceeding the ~13 GPa alpha (body-centered-cubic or bcc structure) to epsilon (hexagonal-close-packed or hcp structure) phase transition stress. XRD measurements were performed at various times relative to the shock wave entering the iron sample: early times, <~150 ps while the initial shock waves propagated through the iron; intermediate times, after the iron equilibrated with the ablator and window reaching a plateau stress state (12 or 17 GPa) lasting several nanoseconds; and late times, during uniaxial strain release. The early time measurements show that in <~150 ps, the high-pressure hcp phase is relaxed with a c/a ratio of 1.61, contrary to previous laser shock experiments where a c/a ratio of 1.7 was inferred. In the plateau stress state and partially released states, XRD measurements showed that the hcp structure retained a c/a ratio of 1.61 with no observable changes in the microstructure. Upon stress release at ~1 GPa/ns release rate, the reverse phase transition (hcp to bcc) to the original single crystal orientation (implying a transformation memory effect) was observed to reach completion somewhere between 13 and 11 GPa, indicating little stress hysteresis under rapid uniaxial strain release. A similar memory effect for the reverse hcp to bcc transformation has been previously observed under hydrostatic compression. However, the bcc/hcp orientation relationships differ somewhat between dynamic and static compression experiments, implying that the transformation pathway under uniaxial dynamic strain differs from the Burgers mechanism.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Role of α → ε → α phase transformation on the spall behavior of iron at atomic scales

Shock compression of iron microstructures above a threshold stress results in a α (BCC) → ε (HCP) transformation and the propagation of the release wave brings the metal back to the α phase following the ε→α transformation. Predicting failure behavior under shock loading conditions (spallation) relies on understanding the evolution of defects in the microstructure as it undergoes the α→ε→α phase transformation. This study uses molecular dynamics (MD) simulations to investigate the role of defect evolution during α→ε→α phase transformation on the spall strength values of single-crystal (sc) Fe microstructures. The MD simulations aim to characterize the ε phase fraction formed during shock compression and the defects during shock release for variations in loading orientations and shock stresses. The simulations are carried out for loading along the [100], [110], [111], and [112] orientations and for impact velocities ranging from 600 m/s to 1 km/s. The ε phase fractions during compression and defects (dislocations, twins) characterized during spall failure show an orientation dependence that affects the spall strength values. Here, the lowest value for spall strength is observed for the <110> loading orientation that shows a high density of twinning at the spall plane, whereas the highest value is observed for the <100> orientation and is associated with a α (BCC) → γ (FCC) transformation at the spall plane. The correlations of the spall strength values with the strain rates and with the ε phase fractions are discussed.

36 MATERIALS SCIENCE↗

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 NTRS2013

Transmission Electron Microscopy of Iron Metal in Almahata Sitta Ureilite

Almahata Sitta (AS) is a polymict breccia mainly composed of variable ureilite lithologies with small amounts of chondritic lithologies [1]. Fe metal is a common accessory phase in ureilites, but our earlier study on Fe metals in one of AS fragments (#44) revealed a unique mineralogy never seen in other ureilites [2,3]. In this abstract we report detailed transmission electron microscopy (TEM) on these metal grains to better understand the thermal history of ureilites. We prepared FIB sections of AS#44 by JEOL JIB-4000 from the PTS that was well characterized by SEM-EBSD in our earlier study [2]. The sections were then observed by STEM (JEOL JEM- 2100F). One of the FIB sections shows a submicron-sized symplectic intergrown texture composed of Fe metal (kamacite), Fe carbide (cohenite), Fe phosphide (schreibersite), and Fe sulfide (troilite). Each phase has an identical SAED pattern in spite of its complex texture, suggesting co-crystallization of all phases. This is probably caused by shock re-melting of pre-existing metal + graphite to form a eutectic-looking texture. The other FIB section is mostly composed of homogeneous Fe metal (93 wt% Fe, 5 wt% Ni, and 2 wt% Si), but BF-STEM images exhibited the presence of elongated lathy grains (approx. 2 microns long) embedded in the interstitial matrix. The SAED patterns from these lath grains could be indexed by alpha-Fe (bcc) while interstitial areas are gamma-Fe (fcc). The elongated alpha-Fe grains show tweed-like structures suggesting martensite transformation. Such a texture can be formed by rapid cooling from high temperature where gamma-Fe was stable. Subsequently alpha-Fe crystallized, but gamma-Fe remained in the interstitial matrix due to quenching from high temperature. This scenario is consistent with very rapid cooling history of ureilites suggested by silicate mineralogy.

Mikouchi, T.↗