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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1985

A solid-state framework for terrestrial upper mantles

A framework is proposed for understanding the upper mantle structure of the terrestrial planets which is based on solid state dislocation processes. It is proposed that the base of the lithosphere on any planet with a Mg-Fe silicate rich upper mantle is defined by the threshold temperatures of low energy dislocation glide systems in olivine and the pyroxenes. This threshold temperature is approximately 1100 to 1200 K and is directly tied to the mobility of olivine and pyroxene dislocations. Using this definition, all terrestrial planets of the Inner Solar System are expected to have mantle lithospheres. Second, the anomalous properties of the asthenosphere in the Earth are related to the rheological properties of an olivine rich differentiate approximately 220 km thick. All of these properties can be the result of the abundant low energy glide systems in olivine which are mobile at temperatures above approximately 1200 K. It is proposed that a true planetary asthenosphere must be both olivine rich and at temperatures above approximately 1200 K. This mode for the asthenosphere does not require partial melting and is therefore less sensitive to the constraints of volatile content in the upper mantle. The thickness of planetary lithospheres is estimated as is maximum thickness of the olivine rich differentiate on each planet. The cooling of the olivine rich layer on Mars (and hence disappearance of the asthenosphere) may coincide with the cessation of global tectonic activity approximately 1 Gyr ago.

Estey, L.↗
DOE OSTI2018

An atomistic investigation of the interaction of dislocations with Guinier-Preston zones in Al-Cu alloys

The interaction between edge dislocations and Guinier-Preston zones in an Al-Cu alloy was analyzed by means of atomistic simulations. The different thermodynamic functions that determine the features of these obstacles for the dislocation glide were computed using molecular statics, molecular dynamics and the nudged elastic band method. It was found that Guinier-Preston zones are sheared by dislocations and the rate at which dislocations overcome the precipitate is controlled by the activation energy, Δ U , in agreement with the postulates of the harmonic transition state theory. Moreover, the entropic contribution to the Helmholtz activation free energy was in the range 1.3–1.8 k b , which can be associated with the typical vibrational entropy of solids. Finally, an estimation of the initial shear flow stress as a function of temperature was carried out from the thermodynamic data provided by the atomistic simulations. Furthermore, comparison with experimental results showed that the effect of the random precipitate distribution and of the dislocation character and dislocation/precipitation orientation has to be taken into account in the simulations to better reproduce experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Grain rotation mediated by grain boundary dislocations in nanocrystalline platinum

Grain rotation is a well-known phenomenon during high (homologous) temperature deformation and recrystallization of polycrystalline materials. In recent years, grain rotation has also been proposed as a plasticity mechanism at low temperatures (for example, room temperature for metals), especially for nanocrystalline grains with diameter d less than ~15 nm. Here, in tensile-loaded Pt thin films under a high-resolution transmission electron microscope, we show that the plasticity mechanism transitions from cross-grain dislocation glide in larger grains (d>6 nm) to a mode of coordinated rotation of multiple grains for grains with d<6 nm. The mechanism underlying the grain rotation is dislocation climb at the grain boundary, rather than grain boundary sliding or diffusional creep. Our atomic-scale images demonstrate directly that the evolution of the misorientation angle between neighbouring grains can be quantitatively accounted for by the change of the Frank–Bilby dislocation content in the grain boundary.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Recombination-related properties of a-screw dislocations in GaN: A combined CL, EBIC, TEM study

Cathodoluminescence (CL), electron beam current (EBIC) and transmission electron microscopy (TEM) techniques have been applied to investigate recombination properties and structure of freshly introduced dislocations in low-ohmic GaN crystals. It was confirmed that the only a-screw dislocations exhibited an intense characteristic dislocation-related luminescence (DRL) which persisted up to room temperature and was red-shifted by about 0.3 eV with respect to the band gap energy not only in HVPE but also in MOCVD grown samples. EBIC contrast of the dislocations was found to be temperature independent indicating that the dislocation-related recombination level is situated below 200 meV with respect of conduction band minimum. With the increasing of the magnification of the dislocation TEM cross-sectional images they were found to disappear, probably, due to the recombination enhanced dislocation glide (REDG) under electron beam exposure which was immediately observed in CL investigations on a large scale. The stacking fault ribbon in the core of dissociated a-screw dislocation which form a quantum well for electrons was proposed to play an important role both in DRL spectrum formation and in REDG.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Computationally efficient method for determining limiting velocities of edge dislocations in anisotropic crystals

The continuum-limit theory of dislocations in crystals predicts divergences in the elastic energy at crystal-geometry dependent limiting velocities vL, which separate subsonic, transsonic, and supersonic dislocation glide regimes and are therefore import for material strength models at high strain rates. Although it is known how to calculate those limiting velocities, there is one special case - edge dislocations with reflection symmetry, but non-vanishing elastic constants c16 or c26 - where previous methods have been notoriously slow. In this letter, we address this deficiency by deriving a computationally efficient method for determining the limiting velocities of edge dislocations with reflection symmetry which is two orders of magnitude faster than the previous method.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High-Temperature Creep Behavior of Thin-Walled FeCrAl Alloy Tubes

This report summarizes measured creep properties for FeCrAl alloy C26M measured using subsized specimens machined from prototypic thin-walled tubes. A representative tube fabricated in a previous large batch production effort was machined into dual-gauge axial specimens using electrical-discharge machining. Creep tests, comprising strain-rate jump tests (SRJ), jump stress (JS) and constant-stress (CS) tests, were conducted at temperatures ranging from 600-900ºC to determine creep mechanisms (elucidated from stress exponents) and activation energies to compare with prior data available in the literature at temperatures up to 650ºC. It was found that the results from the SRJ tests indicated that the highest stress exponent of 5.8 occurred at 600ºC, which decreased to the lowest stress exponent of 2.5 at 700ºC. At higher temperatures, the stress exponents increased slightly to a range of 2.9 to 4.3 between 750ºC and 900ºC. The high stress exponent value of 5.8 suggested dislocation glide creep mechanisms dominated creep deformation at 600ºC since high stress values were measured. The low stress exponent of 2.5 at 700ºC suggested diffusional creep mechanisms start to occur that aid in dislocation cross-slip and climb mechanisms. The slightly higher stress exponents of 2.9 to 3.9 may suggest different contributions of creep deformation mechanisms based on diffusional processes associated with Nabarro-Herring and Coble creep and dislocation creep that involve thermally activated cross-slip and climb mechanisms. These deformation mechanisms could have also been affected by the development of recovery and/or recrystallization processes in the microstructure of the C26M2 specimens. From the SJ and single CS tests, two sets of creep activation energies were calculated. The steady state creep values obtained from the SJ tests showed several abnormalities especially with the data at 850ºC. The comparison of the creep activation energies between the data from the SJ and CS tests showed higher creep rates for the SJ tests than the CS tests, indicating microstructure softening occurred in the C26M2 specimens during the SJ tests that led to the higher creep rates at stresses above the initial stress of 10 MPa. For the CS tests, the results showed steady increases in MCR with increasing temperature at each stress. The best linear fit to the MCR values at each stress was with data obtained at 800ºC, 850ºC and 900ºC. The lowest Q c value of 130.8 KJ/mole was observed with the highest stress of 25 MPa. As stress was lowered, the Q c values increased continuously to the highest value of 188.2 KJ/mole at 10 MPa. This trend suggests that the dominant creep mechanism is diffusional based dislocation climb since the decreasing activation energies with increasing stress promotes easier dislocation climb around obstacles. The comparison between the SJ and CS tests indicates that the best type of creep test performed on FeCrAl alloys such as C26M2 is the single CS test.

36 MATERIALS SCIENCE↗
DOE OSTI2013

The strain path dependence of plastic deformation response of AA5754: Experiment and modeling

This work presents modeling of experiments on a balanced biaxial (BB) pre-strained AA5754 alloy, subsequently reloaded uniaxially along the rolling direction and transverse direction. The material exhibits a complex plastic deformation response during the change in strain path due to 1) crystallographic texture, 2) aging (interactions between dislocations and Mg atoms) and 3) recovery (annihilation and re-arrangement of dislocations). With a BB prestrain of about 5 %, the aging process is dominant, and the yield strength for uniaxially deformed samples is observed to be higher than the flow stress during BB straining. The strain hardening rate after changing path is, however, lower than that for pre-straining. Higher degrees of pre-straining make the dynamic recovery more active. The dynamic recovery at higher strain levels compensates for the aging effect, and results in: 1) a reduction of the yield strength, and 2) an increase in the hardening rate of re-strained specimens along other directions. The yield strength of deformed samples is further reduced if these samples are left at room temperature to let static recovery occur. The synergistic influences of texture condition, aging and recovery processes on the material response make the modeling of strain path dependence of mechanical behavior of AA5754 challenging. In this study, the influence of crystallographic texture is taken into account by incorporating the latent hardening into a visco-plastic self-consistent model. Different strengths of dislocation glide interaction models in 24 slip systems are used to represent the latent hardening. Moreover, the aging and recovery effects are also included into the latent hardening model by considering strong interactions between dislocations and dissolved atom Mg and the microstructural evolution. These microstructural considerations provide a powerful capability to successfully describe the strain path dependence of plastic deformation behavior of AA5754.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dislocation dynamics in heterogeneous nanostructured materials

Crystalline materials can be strengthened by introducing dissimilar phases that impede dislocation glide. At the same time, the changes in microstructure and chemistry usually make the materials less ductile. One way to circumvent the strength–ductility dilemma is to take advantage of heterogeneous nanophases which simultaneously serve as dislocation barriers and sources. Owing to their superior mechanical properties, heterogeneous nanostructured materials (HNMs) have attracted a lot of attention worldwide. Nevertheless, it has been difficult to characterize dislocation dynamics in HNMs using classical continuum models, mainly due to the challenges in describing the elastic and plastic heterogeneity among the phases. Here, in this work, we advance a phase-field dislocation dynamics (PFDD) model to treat multi-phase materials, consisting of phases differing in composition, structural order, and size in the same system. We then apply the advanced PFDD model to exploring two important but divergent materials design problems in HNMs: dislocation/obstacle interactions and dislocation/interface interactions. Results show that the interactions between a dislocation and distribution of obstacles varying in structure and composition cannot be understood by simply interpolating from their individual interactions with a dislocation. It is also found that materials containing interfaces with nanoscale thicknesses and compositional gradients have a much higher dislocation bypass stress than those with sharp interfaces, providing an explanation for the simultaneous high strength and toughness of thick interface-containing nanolaminates as observed in recent experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Electronic Structure Calculations of Oxygen Atom Transport Energetics in the Presence of Screw Dislocations in Tungsten

Plastic flow in body-centered cubic (bcc) alloys is governed by the thermally-activated motion of screw dislocations in close-packed planes. In bcc interstitial solid solutions, solute diffusion can occur at very fast rates owing to low migration energies and solute concentrations. Under mechanical loading, solutes may move on the same or similar time scale as dislocations glide, even at low temperatures, potentially resulting in very rich co-evolution processes that may have important effects in the overall material response. It is therefore important to accurately quantify the coupling between interstitial impurities and dislocations, so that larger-scale models can correctly account for their interactions. In this paper, we use electronic structure calculations to obtain the energetics of oxygen diffusion under stress and its interaction energy with screw dislocation cores in bcc tungsten. We find that oxygen atoms preferentially migrate from tetrahedral to tetrahedral site with an energy of 0.2 eV. This energy couples only weakly to hydrostatic and deviatoric deformations, with activation volumes of less than 0.02 and 0.02 b 3 , respectively. The strongest effect is found for the inelastic interaction between O atoms and screw dislocation cores, which leads to attractive energies between 1.2 and 1.9 eV and sometimes triggers a transformation of the screw dislocation core from an easy core configuration to a hard core configuration.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dislocation cross-slip in precipitation hardened Mg–Nd alloys

An integrated experimental characterization and molecular dynamics (MD) simulation approach was used to explore the dislocation-precipitate interactions in a dilute Magnesium–Neodymium (Mg–Nd) precipitation hardened alloy. In situ indentation in a transmission electron microscope (TEM) and postmortem TEM characterization of deformed samples and MD simulations revealed that basal < a > type dislocations interacted differently with β 1 (Mg 3 Nd) and β"(Mg 3-7 Nd) precipitates. For β" precipitates, the basal dislocations directly shear the precipitates. For β 1 precipitates, such shearing becomes much more difficult because it requires the creation of antiphase boundaries in the ordered lattice of β 1 precipitates. Screw dislocations were observed to cross-slip from basal to the prismatic plane, which could be parallel to the broad facet of β 1 precipitates. It is postulated that double cross-slip (basal to prismatic to basal) via the Hirsch mechanism may enable screw dislocations to overcome the β 1 precipitates. MD simulations also revealed that an edge dislocation is unable to bypass the precipitate via the generation of screw dislocation segments plus the double cross-slip mechanism. The edge dislocation can bow around the precipitate, and the segment that adopts a screw character can cross-slip to the prismatic plane but with increasing applied stress, cross-slips back to the original basal plane to continue glide via precipitate shearing. Finally, the implication of glide dislocation - β 1 -precipitate interaction mechanisms on the strength and ductility of β 1 precipitate dominant microstructures is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Microstructures and Mechanical Properties of Inconel 718 Alloy at Ultralow Temperatures

The microstructures and mechanical properties of powder metallurgy Inconel 718 alloy were investigated in the temperatures range between 25 and − 253 °C. Tensile strength increased with the decrease in temperature, while the ductility first increased and then decreased. There was no significant change in impact toughness. When the temperature was − 253 °C, a zigzag stress–strain curve was observed for the alloy, owing to the interaction of dislocation glide and twinning, which effectively maintained the relatively good ductility.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Simulation of dislocation evolution in microparticle impacts over a wide range of impact velocities

We report the dynamic loading environment created by high velocity microparticle impacts is very difficult to model. The extremely high strain rates, large deformations, and high temperatures affect the flow stress of the material in ways that standard flow stress models cannot capture. Plastic deformation and strain hardening in metals is controlled by the motion of dislocations. Dislocations can be nucleated, stored as forest dislocations, or be annihilated as loading progresses. A comprehensive accounting of dislocation density change is needed to accurately describe rate and temperature dependent dislocation glide and evolution across the wide rage of loading conditions present in microparticle impact problems. Therefore, we implement and apply a newly proposed flow stress model (Hunter and Preston, 2015, 2022) that is then coupled with mobile and immobile dislocation density evolution equations. This model is implemented in Los Alamos National Laboratory’s hydrodynamics code, FLAG, to model copper-on-copper microparticle impacts. This new strength model allows for accurate simulation of particle rebound and flattening across a wide range of impact velocities.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Temperature and neutron flux dependence of in-reactor creep for cold-worked Zr-2.5Nb - 2016-0042

Over the past 10 years, internally pressurized capsules made from Zr-2.5Nb tubing have been irradiated in the National Research Universal (NRU) reactor at Chalk River Laboratories at temperatures of 280, 320, and 340 deg. C and dose rates between 3 X10{sup 15} n. m{sup -2}. s{sup -1} and 2 X10{sup 17} n. m{sup -2}. s{sup -1} (E>1 MeV). Periodic gaging has been used to assess the primary and secondary (steady-state) creep behavior. The objective of this detailed and controlled experiment was to determine, for the first time, the creep and microstructure evolution in Zr-2.5Nb tubing over a wide range of irradiation conditions for fast neutron fluxes applicable to a CANDU pressure tube. Similar but 'accelerated' creep experiments have been conducted in the Osiris test reactor at fast neutron fluxes of approximately 1.8 X10{sup 18} n. m{sup -2}. s{sup -1} (E>1 MeV), much greater than the neutron fluxes in the NRU reactor. Although accelerated tests in high-flux reactors such as Osiris provide information on irradiation creep, they do not represent the neutron flux conditions applicable to a power reactor. Tests covering power reactor operating conditions are needed to develop models for in-reactor creep of pressure tubes under the appropriate conditions. The data from the NRU reactor are compared with results from creep capsules with similar starting microstructures but irradiated in the Osiris reactor. The results show that the steady-state diametral and axial creep rates have a complex dependence on stress, temperature, and fast neutron flux. Data from out-reactor creep tests on unirradiated and pre-irradiated creep capsules that show the effect of prior irradiation on creep are also reported. The results are discussed in terms of a combination of creep mechanisms involving dislocation glide and mass transport. (authors)

36 MATERIALS SCIENCE↗
DOE OSTI2015

Uncertainty Quantification and Management for Multi-scale Nuclear Materials Modeling

Understanding and improving microstructural mechanical stability in metals and alloys is central to the development of high strength and high ductility materials for cladding and cores structures in advanced fast reactors. Design and enhancement of radiation-induced damage tolerant alloys are facilitated by better understanding the connection of various unit processes to collective responses in a multiscale model chain, including: dislocation nucleation, absorption and desorption at interfaces; vacancy production, radiation-induced segregation of Cr and Ni at defect clusters (point defect sinks) in BCC Fe-Cr ferritic/martensitic steels; investigation of interaction of interstitials and vacancies with impurities (V, Nb, Ta, Mo, W, Al, Si, P, S); time evolution of swelling (cluster growth) phenomena of irradiated materials; and energetics and kinetics of dislocation bypass of defects formed by interstitial clustering and formation of prismatic loops, informing statistical models of continuum character with regard to processes of dislocation glide, vacancy agglomeration and swelling, climb and cross slip.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Strengthening of tungsten by coherent rhenium precipitates formed during low fluence irradiation

Experimental data show that the accumulation of rhenium and osmium from transmutation reactions severely affect the microstructural evolution and property degradation of tungsten-based materials under neutron irradiation. Theory and modeling have confirmed that Re atom transport in W is by irradiation-produced migrating self-interstitial atoms. With this diffusion mode in operation, a specific microstructure evolution is realized when at relatively low neutron fluence the Re-rich precipitates are formed, while the void and interstitial loop population development is suppressed, affecting the mechanical properties. Here, this research shows the effect of small coherent Re-rich precipitates on the dislocation glide under stress, investigated using the molecular dynamics approach with empirical interatomic potentials. The results are compared with an earlier simulation of void hardening in W. It is demonstrated that small coherent Re-rich precipitates of less than 6 nm diameter represent relatively weak obstacles for moving edge dislocations. The implication of these results on the interpretation of experimental results is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The role of twinning deformation on the hardening response of polycrystalline magnesium from discrete dislocation dynamics simulations

The mechanical response of micro-twinned polycrystalline magnesium was studied through three-dimensional discrete dislocation dynamics (DDD). A systematic interaction model between dislocations and (1012) tension twin boundaries (TBs) was proposed and introduced into the DDD framework. In addition, a nominal grain boundary (GB) model agreeing with experimental results was also introduced to mimic the GB’s barrier effect. The current simulation results show that TBs act as a strong obstacle to gliding dislocations, which contributes significantly to the hardening behavior of magnesium. On the other hand, the deformation accommodated by twinning plays a softening role. Therefore, the concave shape of the Mg stress-strain curve results from the competition between dislocation-TB induced hardening and twinning deformation induced softening. At low strain levels, twinning deformation induced softening dominates and a decreasing hardening rate is observed in Stage-I. In Stage-II, both the hardening and softening effects decline, but twinning deformation induced softening declines faster, which leads to an increasing hardening rate.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effect of short-range order on microstructure, texture and strain hardening of cold drawn Cu-10 at.%Mn alloy

Highlights: • Excluding the effect of stacking fault energy, short-range order effect is discussed solely. • Short-range order is beneficial for twinning and slip planarity. • Short-range order promotes the formation of <111> fiber texture. • Strain hardening improving by short-range order. - Abstract: The aim of the present study is to investigate the effect of short-range order (SRO) on the microstructural evolution and mechanical property of Cu-10 at.%Mn alloy during cold drawing deformation. Characterization of the cold drawn Cu-10 at.%Mn alloy samples were performed using transmission electron microscope (TEM) and electron back scattering diffraction (EBSD), and their hardness were also tested. The results show that SRO is beneficial for both twinning and the transition of dislocation glide from wavy slip to planar slip at the low strains. At the high strains, the wavy slip generates due to the destruction of SRO. SRO increases the volume fraction of <111> texture component and the critical strain threshold. Moreover, the presence of SRO significantly improves strain hardening by combining the effects of dislocation, deformation twinning and texture hardening, which results in a significant increase of hardness.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Challenges of relaxed n -type GaP on Si and strategies to enable low threading dislocation density

We directly show that doping type strongly affects the threading dislocation density (TDD) of relaxed GaP on Si, with n-type GaP having a TDD of ~3.1 × 10 7 cm -2 , nearly 30× higher than both p-type and unintentionally doped GaP at ~1.1 × 10 6 cm -2 . Such a high TDD is undesirable since n-GaP on Si serves as the starting point for the growth of epitaxial III-V/Si multi-junction solar cells. After highlighting additional challenges for highly n-doped GaP on Si including increased surface roughness, anisotropic strain relaxation, and inhomogeneous TDD distributions from blocking of the dislocation glide, we go on to show that the TDD of n-GaP on Si rises by 10× as the doping concentration increases from ~5 × 10 16 to ~2 × 10 18 cm -3 . Next, we investigate the effects of additional dopant choices on the TDD, determining that electronic effects dominate over solute effects on the dislocation velocity at these concentrations. Finally, we demonstrate the respective roles of compressively strained superlattices, low-temperature initiation, and lowered n-type doping concentration on reducing the TDD for n-GaP on Si. By combining all three, we attain relaxed n-GaP on Si with a TDD of 1.54(±0.20) × 10 6 cm -2 , approaching parity with p-GaP on Si. Such high-quality n-GaP on Si will play an important role in boosting the efficiency of epitaxial III-V/Si multi-junction solar cells.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗