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At least 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Decoding anomalous grain growth at room temperature during pressure-induced phase transformations

Significant grain growth is observed during the high-pressure phase transformations (PTs) at room temperature in various materials. The main focus here is grain growth from a few hundred nanometers to 10 μm within an hour during α → ω PT in Zr. No existing theory explains this phenomenon since without PT, Zr nanocrystals do not grow at room temperature even for up to 10 years. Here, in this study, a multistep mechanism for the grain growth during α → ω PT in Zr is suggested. Phase interfaces (PI) and grain boundaries (GBs) coincide and move together as a combined PI-GBs under the action of the combined thermodynamic driving force. Such a combined motion changes the diffusional grain growth mechanism to the transformational one and the martensitic mechanism of PT to a reconstructive one via an intermediate disordered phase. The primary condition is that the GB energy of the ω phase is smaller than that of the α phase, which promotes the nucleation of ω-Zr and is consistent with the absence of the reverse PT and reduction in the PT pressure with reducing grain size. Several intermediate steps for such motion are suggested and justified kinetically. Nonhydrostatic stresses due to volume reduction in the growing ω grain promote continuous growth of the existing ω grain instead of a new nucleation at other GBs. In situ synchrotron Laue diffraction experiments confirm the main predictions of the theory. The suggested mechanism provides a new insight into synergistic interaction between PTs and microstructure evolution.

anomalous grain growth during phase transformation↗
DOE OSTI2022

Spark plasma sintered, MoNbTi-based multi-principal element alloys with Cr, V, and Zr

MoNbTi, MoNbTiZr, CrMoNbTiZr, and MoNbTiVZr multi-principal element alloys (MPEAs) were fabricated via spark plasma sintering (SPS) and investigated for use in high-strength applications. The fabrication method by SPS and powder metallurgy differs from those presented in the prior literature, where most MPEAs are fabricated using arc melting (AM) methods. Here cryogenic milling was used to maximize potential defect sinks (grain boundaries) for radiation resistance and to increase ultimate tensile strength through the Hall-Petch effect. SPS was chosen for consolidation in order to maintain a fine-grained structure during densification. Each alloy was characterized using x-ray diffraction and scanning electron microscopy for phase identification and compositional homogeneity. The base ternary alloy MoNbTi presented a predominantly single BCC system with minor cubic phases. The introduction of additional alloying elements—Zr, V, and Cr—heightened the phase complexity and increased the fractions of a secondary BCC phase and an HCP phase from Zr. The addition of Cr induced a larger fraction of the Laves phase to form. The addition of V caused the precipitation of small Mo inclusions. Thermodynamic analysis was performed to understand the separation of phases in each alloy. Discrepancies among the phase predictions generated by thermodynamic models, phases previously presented in the literature, and the characterization results suggest that MPEA fabrication methods, especially solid-state methods, require significant investigation to ensure that alloys can remain stable throughout their anticipated service lifetimes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The role of UC inclusions in the development of fission gas bubble superlattice neutron-irradiated monolithic U-10Mo fuels

Uranium Carbide (UC) inclusions are the most prevalent impurities in Uranium-Molybdenum (U-Mo) fuel and are considered undesirable because they could potentially affect fuel performance. This work revealed that, like grain boundaries (gBs), UC inclusions could help facilitate the formation of the fission gas bubble superlattice (GBS). The GBS is a highly organized complex defect structure that can effectively store fission gases, thereby inhibiting fuel swelling. Transmission electron microscopy (TEM) showed that GBS self-organization can initiate at the UC/U-Mo interfaces in U-10Mo fuel irradiated to low fission density. Furthermore, this study also revealed that the UC boundary in U-10Mo irradiated to low fission density is wavy and periodic in morphology and that GBS formation is semi-coherent with the UC boundary. Because the initiation of GBS occurs at gBs and UC/U-Mo interfaces, the fission gas inventory is always highest at those regions compared to the U-Mo grain interior. Consequently, at higher fission densities, it is likely that high burnup structure (HBS) development via grain refinement will begin at gBs and UC/U-Mo interfaces.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1992

Redistribution of Ti and Al in deuterium charged TiAl

The redistribution of titanium and aluminum in a single-phase TiAl alloy that has been exposed to a high pressure of deuterium gas at high temperature is studied. The microstructure in the as-received, uncharged condition consisted of single-phase gamma TiAl grains and a random distribution of precipitates. Precipitates were distributed throughout the matrix and along the grain boundaries. The chemistry of the precipitates varied considerably; some were rich in Al, while other were mostly Ti with some Si and Al. The dislocation density in most grains was low, although in a few grains a high dislocation density was observed. FCC deuterides with a lattice parameter of 0.45 nm form in a Ti-52.1Al-2.1Ta (at. pct) alloy after exposure to 1.38 MPa of deuterium gas at 650 C for 213 hr. The structure and lattice parameter are consistent with the formation of Ti(l)D2. The deuterides that form in this alloy are enriched in Ti and deficient in Al and Ta compared to the deuteride-free matrix. Regions of the matrix contiguous with the deuterides have a correspondingly enhanced aluminum and tantalum concentration.

Legzdina, D.↗
DOE OSTI2022

Predicting and Controlling Corrosion (Abbreviated Final Report)

Corrosion accumulates significant replacement costs in the transportation, utility, manufacturing, and infrastructure sectors. It also underpins several of LLNL’s core missions in stockpile stewardship, defense, and energy security. Whereas most corrosion and aging models are empirically parameterized to describe well-defined conditions late in the reaction, the factors that determine the early stages of corrosion—during which mitigation could be most impactful— are poorly understood. This project addressed the critical need for new approaches to predict the kinetics of corrosion initiation based on firm physical and chemical understanding. The activities encompassed degradation of relevant metals in both hydrogen-rich and environmental corrosion scenarios. The team integrated state-of-the-art multiscale simulation, in situ characterization, and data science within three technical thrusts: hydriding of Ti alloys; aqueous corrosion of Al and Ni-Cr alloys; and degradation of additively manufactured 316L stainless steel. In each case, novel capabilities were developed to identify and track the impacts of key atomistic, compositional, and microstructural features on the metal systems. For hydriding, protocols were developed to tightly integrate multiscale models, advanced multimodal characterization, and machine learning to determine how hydrogen interacts with native passivating surface oxides and nucleates new undesired phases, shedding new light on the critical role of grain boundaries, interfaces, and atomically disordered regions. For aqueous corrosion, the project demonstrated methods to predict dissolution rates of metal surfaces in corrosive solutions, to measure and understand microstructural and grain orientation effects on corrosion susceptibility, and to investigate competing growth and dissolution kinetics of surface oxides. For additively manufactured metals, analysis using state-of-the-art microscopy techniques revealed the role of specific heterogeneities invoked during laser processing, including cellular structure, dislocations, and precipitates, on corrosion susceptibility. In addition to new capabilities and understanding, the project provided an avenue for workforce development, as well as key partnerships with stakeholders in corrosion science.

08 HYDROGEN↗
DOE OSTI2023

Heuristics for Molten-Salt Synthesis of Single-Crystalline Ultrahigh-Nickel Layered Oxide Cathodes

In pursuit of Li-ion batteries with higher energy density, ultrahigh-nickel layered oxides are a leading candidate for next-generation cathode materials. Single-crystalline morphology offers a neat solution to the poor stability of ultrahigh-Ni cathodes; a lower active surface area mitigates electrolyte decomposition at high voltages, and the elimination of grain boundaries improves mechanical resilience and increases volumetric energy density. However, single-crystal cathodes possess their own challenges, several of which originate from synthesis at elevated temperatures meant to induce grain growth. Molten-salt synthesis is an alternative method for obtaining single crystals, accelerating grain growth through the presence of a molten flux without the need for increased temperature. Herein, we offer heuristic guidelines for molten-salt synthesis, discussing key factors for designing reaction mixtures and the necessary exploratory research for novel molten salt/cathode systems. Here, the influence of different salts and synthesis conditions on the morphology and properties of single-crystal LiNiO 2 is presented. It is found that oxidative salts, such as Li 2 O 2 and LiNO 3 , are crucial to supplementing dissolution of gaseous oxygen into the molten phase. Through these discussions, this work aims to provide a set of overarching principles for obtaining higher-quality single-crystal layered oxide cathodes and engender more rigorous and impactful investigation into their fundamental nature and applications.

25 ENERGY STORAGE↗
DOE OSTI2021

Development of High-efficiency and Cost-effective Forged Ingot Niobium Technology for Science Frontiers and Accelerator Applications

Development of Forged Ingot Niobium Technology: Worlds science frontier programs and SRF accelerator applications demand high performance and cost-effective SRF accelerator technology [1-8]. Fine-grain (FG) and Large-grain (LG) ingot niobium technologies have been very well developed and implemented in all the present-day accelerator projects. However, forged ingot niobium technology which is the focus of this development proposal will be much more cost-effective and expected to have several technical advantages. FG niobium sheet production is very complex involving more than ten processing steps making them prone to contamination. As a result, they are very expensive to produce and require stringent QA procedure to be ready for SRF cavity production. The accelerating cavity process steps are also numerous and require strict procedures in order to achieve high accelerating gradients and quality factors needed for science frontier programs. LG niobium disc production, directly sliced from the ingot, is relatively simple and straight forward to keep surface cleanness. The disc production cost is significantly low compared to FG niobium sheet production. However, there are (some) draw backs due to non-homogeneity of the grain boundary distribution, resulting in non-uniform mechanical properties and complex cavity fabrication, although the LG cavities achieve the expected high-gradient performance goals with lower cost. Medium-grain (MG) niobium disk production may be realized with a new approach/process, the disc directly sliced from the forged ingot, involves a simpler process steps contributing major production cost reduction [9]. These discs are expected to be superior as they tend to be homogenous with uniform sub millimeter grains and mechanical properties. We are eagerly looking forward to developing the forged ingot niobium SRF accelerator technology for the benefit of the world-wide science frontier programs, green energy subcritical nuclear energy systems and a wide variety of industrial applications including the production of radio isotopes and nuclear transmutation applications. Measurement of thermal characteristics of the forged ingot niobium: Measurement of the thermal diffusivity, D, of superconducting MG niobium is important to be understood in comparison with FG sheet and LG disc, as well as that of advanced composite material of Nb3Sn film sputtered on forged ingot Nb, which will be determined using transient pump-probe thermo-modulation [10,11]. Transient thermo-modulation is based on using an ultrafast laser pulse to heat the superconducting materials by a few K, then a synchronized laser pulse probes the reflectance of the heated material. For thin films on a substrate (e.g, 100-nm Nb3Sn on Nb), it takes <100 ps for the heat to reach the substrate by diffusion. Therefore, an ultrafast method is needed to probe D of the studied material. D will be measured from room temperature to liquid helium temperatures. Fundamental Research: The increase of rf loss in SRF cavities is related to trapping of residual magnetic field during the cavity cool-down. The study suggested that the micro structure plays the role in flux trapping sensitivity. The research includes the flux trapping and expulsion study as forged ingot niobium goes through several mechanical deformations, crystallization leading to the optimal SRF cavity performance. Furthermore, the cavity made from FG, MG, and LG sheet/disc will be compared to understand the optimal re-crystallization temperature that cavity needed to be heat treated which minimize the flux trapping and increase SRF cavity performance. References: 1. S. Belomestnykh, Overview of recent SRF developments for ERLs, presented at the SRF 2015, Whistler, BC, Canada (2015). 2. A. Yamamoto, M. Yamanaka and G. Myneni, Ingot Nb based SRF Technology for the International Linear Collider, in Science and Technology of Ingot Niobium for Superconducting Radio Frequency Applications, AIP Conf. Proc. 1687, 030005-1 ? 03005-6, 2015 3. Report of the Workshop on Energy and Environmental Applications of Accelerators, DOE Workshop Report. https://science.osti.gov/-/media/hep/pdf/Reports/2020/CASM_WorkshopReport.pdf? la=en&hash=AEB0B318ED0436B1C5FF4EE0FDD6DEB84C2F15B2 4. G. Ciovati, et al., Design of a cw, low-energy, high-power superconducting linac for environmental applications, Phys. Rev. Accel. Beams 21, 091601 (2018). 5. P. Dhakal, et al., Effect of high temperature heat treatments on the quality factor of a large-grain superconducting radio-frequency niobium cavity, Phys. Rev. ST Accel. Beams 16, 042001 (2013). 6. P. Kneisel et al., Review of ingot niobium as a material for superconducting radio frequency accelerating cavities, Nuclear Instruments and Methods in Physics Research A 774, 133 (2015). 7. G. Ciovati, P. Dhakal, and G. R, Myneni, Superconducting radio-frequency cavities made from medium and low-purity niobium ingots, Supercond. Sci. Technol. 29, 064002 (2016). 8. M. Drury et al., commissioning of the prototype C75 cavities in a CEBAF cryomodule, in Proc. of IPAC 2018, Vancouver, BC, Canada (2018) 9. Feasibility of forged-ingot niobium disc and SRF cavity fabrication technology recently demonstrated in cooperation of ATI, BSCE, and KEK (2020). 10. Hani E. Elsayed-Ali, ?Measurements of heat transport in thin films by ultrafast laser-based techniques,? 3rd International Conference on Thermal Issues in Emerging Technologies Theory and Applications, Cairo, Egypt, pp. 347 ? 350 (2010). DOI: 10.1109/ThETA17616.2010 11. W. M. G. Ibrahim, H. E. Elsayed-Ali, M. Schinn, and C. A. Bonner, Jr., ?Ultrafast investigation of electron dynamics in multilayer metals,? Int. J. Heat and Mass Transfer, 47(10?11), 2261?2268 (2004).

Myneni, G.↗
NASA NTRS2009

Microhardness Testing of Aluminum Alloy Welds

A weld is made when two pieces of metal are united or fused together using heat or pressure, and sometimes both. There are several different types of welds, each having their own unique properties and microstructure. Strength is a property normally used in deciding which kind of weld is suitable for a certain metal or joint. Depending on the weld process used and the heat required for that process, the weld and the heat-affected zone undergo microstructural changes resulting in stronger or weaker areas. The heat-affected zone (HAZ) is the region that has experienced enough heat to cause solid-state microstructural changes, but not enough to melt the material. This area is located between the parent material and the weld, with the grain structure growing as it progresses respectively. The optimal weld would have a short HAZ and a small fluctuation in strength from parent metal to weld. To determine the strength of the weld and decide whether it is suitable for the specific joint certain properties are looked at, among these are ultimate tensile strength, 0.2% offset yield strength and hardness. Ultimate tensile strength gives the maximum load the metal can stand while the offset yield strength gives the amount of stress the metal can take before it is 0.2% longer than it was originally. Both of these are good tests, but they both require breaking or deforming the sample in some way. Hardness testing, however, provides an objective evaluation of weld strengths, and also the difference or variation in strength across the weld and HAZ which is difficult to do with tensile testing. Hardness is the resistance to permanent or plastic deformation and can be taken at any desired point on the specimen. With hardness testing, it is possible to test from parent metal to weld and see the difference in strength as you progress from parent material to weld. Hardness around grain boundaries and flaws in the material will show how these affect the strength of the metal while still retaining the sample. This makes hardness testing a good test for identifying grain size and microstructure.

Bohanon, Catherine↗
DOE OSTI2020

Coated U3Si2 pellets with enhanced water and steam oxidation resistance

A method of forming a water resistant boundary on a fissile material for use in a water cooled nuclear reactor is described. The method comprises coating the fissile material, such as a pellet of U3Si2 and/or the grain boundaries, to a desired thickness with a suitable coating material, such as atomic layer deposition or a thermal spray process. The coating material may be any non-reactive material with a solubility at least as low as that of UO2. Exemplary coating materials include ZrSiO4, FeCrAl, Cr, Zr, Al—Cr, CrAl, ZrO2, CeO2, TiO2, SiO2, UO2, ZrB2, Na2O—B2O3—SiO2—Al2O3 glass, Al2O3, Cr2O3, carbon, and SiC, and combinations thereof. The water resistant layer may be overlayed with a burnable absorber layer, such as ZrB2 or B2O3—SiO2 glass.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1977

Creep degradation in oxide-dispersion-strengthened alloys

Oxide dispersion strengthened Ni-base alloys in wrought bar form are studied for creep degradation effects similar to those found in thin gage sheet. The bar products evaluated included ODS-Ni, ODS-NiCr, and three types of advanced ODS-NiCrAl alloys. Tensile test specimens were exposed to creep at various stress levels at 1365 K and then tensile tested at room temperature. Low residual tensile properties, change in fracture mode, the appearance of dispersoid-free bands, grain boundary cavitation, and internal oxidation in the microstructure were interpreted as creep degradation effects. This work showed that many ODS alloys are subject to creep damage. Degradation of tensile properties occurred after very small amounts of creep strain, ductility being the most sensitive property. All the ODS alloys which were creep damaged possessed a large grain size. Creep damage appears to have been due to diffusional creep which produced dispersoid-free bands around boundaries acting as vacancy sources. Low angle and possibly twin boundaries acted as vacancy sources.

Whittenberger, J. D.↗
DOE OSTI2024

Computational modeling of coupled mechanical damage and electrochemistry in ternary oxide composite electrodes

Performance degradation of ternary layered oxide cathodes largely originates from their loss of structural integrity in cyclic usage. Mechanical damage, such as intergranular fracture of the active particles, is not only a mechanical cleavage process but also interferes with electrochemical kinetics such as infiltration of liquid electrolyte, surface corrosion of the constituent primary particles, and may eventually isolate the primary grains from the electron conducting network. Here, in this work, we develop a computational framework that integrates electrochemistry of a LiNi x Mn y Co 1−x−y O 2 (NMC) composite cathode with mechanical damage of the active particles. To fully examine the intricate chemomechanical behavior of the electrode, we evaluate the effects of the anisotropic material properties, the influence of mechanical potential on Li transport, and the concurrent intergranular fracture and electrolyte penetration along the grain boundaries upon multiple cycles. Electrolyte infiltration benefits capacity retention but aggravates further mechanical damage by corrosion. Structural failure mostly occurs in the first charging due to the anisotropic mechanical strain between the primary grains, while the resulting damage remains stable in the later few cycles. The results are consistent with experimental observations and the integration of electrochemistry and mechanical failure enables a step further understanding of the complex mechanism of battery degradation.

Battery degradation↗
DOE OSTI2026

Irradiation-Induced Structural Disorder and Its Influence on the Mechanical Response of Polycrystalline MoS2

Molybdenum disulfide (MoS2) thin films are widely used as dry-film lubricants and protective coatings in aerospace and other radiation-exposed environments. Conventional synthesis routes produce polycrystalline films whose grain boundaries and other native defects cause their mechanical and tribological behavior to differ substantially from that of ideal single crystals. Under irradiation, these films progressively evolve from polycrystalline structures, composed of layered MoS2 grains, into highly disordered and eventually amorphous structures, altering both their tribological performance and mechanical integrity. Here, we employ reactive atomistic simulations to investigate irradiation-driven structural evolution in bulk polycrystalline MoS2. Using controlled primary knock-on atom (PKA) events, we characterize the progressive transition from a polycrystalline microstructure to an amorphous network by tracking defect accumulation and structural disorder. We then establish how this transition modifies the dominant deformation mechanisms and the temperature-dependent tensile response. Specifically, irradiation suppresses interlayer sliding and delamination, mechanisms which facilitate the deformation of the pristine polycrystal, resulting in defect-induced hardening. Broadly, our results establish direct process–structure–property relationships linking irradiation-induced defect accumulation, microstructural evolution, deformation mechanisms, and mechanical behavior, providing an atomistic framework for understanding the structural integrity and long-term reliability of irradiated MoS2 coatings.

Moore, Daniel [Sandia National Laboratories (SNL)]↗
DOE OSTI2021

Excellent ballistic impact resistance of Al 0.3 CoCrFeNi multi-principal element alloy with unique bimodal microstructure

Multi-principal element alloys represent a new paradigm in structural alloy design with superior mechanical properties and promising ballistic performance. Here, the mechanical response of Al 0.3 CoCrFeNi alloy, with unique bimodal microstructure, was evaluated at quasistatic, dynamic, and ballistic strain rates. The microstructure after quasistatic deformation was dominated by highly deformed grains. High density of deformation bands was observed at dynamic strain rates but there was no indication of adiabatic shear bands, cracks, or twinning. The ballistic response was evaluated by impacting a 12 mm thick plate with 6.35 mm WC projectiles at velocities ranging from 1066 to 1465 m/s. The deformed microstructure after ballistic impact was dominated by adiabatic shear bands, shear band induced cracks, microbands, and dynamic recrystallization. The superior ballistic response of this alloy compared with similar Al x CoCrFeNi alloys was attributed to its bimodal microstructure, nano-scale L1 2 precipitation, and grain boundary B2 precipitates. Deformation mechanisms at quasistatic and dynamic strain rates were primarily characterized by extensive dislocation slip and low density of stacking faults. Deformation mechanisms at ballistic strain rates were characterized by grain rotation, disordering of the L1 2 phase, and high density of stacking faults.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Understanding the effect of crystal anisotropy on grain growth, texturing and transport via the orthorhombic ?-U system [Slides]

The alpha phase of uranium exhibits the orthorhombic crystal structure, resulting in significant physical property anisotropy. These complex properties make the material challenging to work with in engineering settings but provide a rich arena to investigate the fundamental, multi-scale effects of anisotropy on physical behaviors such as grain growth and microstructure evolution under irradiation. We apply molecular dynamics and phase field modeling to study mass transport and grain growth in alpha-uranium. We characterize the mobilities of crystalline defects and the interfacial energy, and We find that the grain boundary energy is highly variable depending on the interface structure and that the relative rates of defect transport change with temperature. We also find that anisotropic thermal expansion has a significant impact on grain growth kinetics and texture development. Our results are used to explain experimental observations and to provide a basis for further hypotheses into the complex physical behavior of alpha-uranium.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2006

Net Shaped Component Fabrication of Refractory Metal Alloys using Vacuum Plasma Spraying

The vacuum plasma spraying (VPS) technique was employed to produce dense and net shaped components of a new tungsten-rhenium (W-Re) refractory metal alloy. The fine grain size obtained using this technique enhanced the mechanical properties of the alloy at elevated temperatures. The alloy development also included incorporation of thermodynamically stable dispersion phases to pin down grain boundaries at elevated temperatures and thereby circumventing the inherent problem of recrystallization of refractory alloys at elevated temperatures. Requirements for such alloys as related to high temperature space propulsion components will be discussed. Grain size distribution as a function of cooling rate and dispersion phase loading will be presented. Mechanical testing and grain growth results as a function of temperature will also be discussed.

Sen, S.↗
NASA NTRS2020

Fatigue Failures at Defective Grains in a Single Crystal Nickel-Base Superalloy

Single crystal nickel-base superalloys used as turbine engine blades can have much higher creep and fatigue resistance than many polycrystalline superalloys due to the absence of weak grain boundaries as well as the ability to orient the blades in the primary loading direction on to the low elastic modulus [001] orientation, which significantly lowers the stresses imposed on the blades. However, grain defects can occur in these crystals, impairing these advantages. In the present study, fatigue tests of a single crystal superalloy uncovered unexpected defective grains in the test specimens, which initiated premature fatigue failures. The characteristics of these defective grains and the associated failures were evaluated and related to the observed fatigue lives.

superalloy↗
DOE OSTI2023

Cell invasion during competitive growth of polycrystalline solidification patterns

Abstract Spatially extended cellular and dendritic array structures forming during solidification processes such as casting, welding, or additive manufacturing are generally polycrystalline. Both the array structure within each grain and the larger scale grain structure determine the performance of many structural alloys. How those two structures coevolve during solidification remains poorly understood. By in situ observations of microgravity alloy solidification experiments onboard the International Space Station, we have discovered that individual cells from one grain can unexpectedly invade a nearby grain of different misorientation, either as a solitary cell or as rows of cells. This invasion process causes grains to interpenetrate each other and hence grain boundaries to adopt highly convoluted shapes. Those observations are reproduced by phase-field simulations further demonstrating that invasion occurs for a wide range of misorientations. Those results fundamentally change the traditional conceptualization of grains as distinct regions embedded in three-dimensional space.

36 MATERIALS SCIENCE↗