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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Structure and pressure dependence of the Fermi surface of lithium

Here, we report studies of the Fermi surface (FS) of isotopically pure polycrystalline 7 Li from ambient pressure to 4.7 GPa. Shubnikov–de Haas (SdH) oscillations at 300 mK in external magnetic fields up to 35 T are measured to map the spherical parts of the FS of lithium. Our ambient pressure data show that the principal SdH frequencies consist of three distinct peaks at 41.25 ± 0.05, 41.65 ± 0.05, and 42.05 ± 0.05 kT, which are theoretically consistent with the presence of two crystal structure domains exhibiting nearly spherical FS. The size of the spherical parts of the FS is compatible with bcc and fcc crystal structures. The measured frequencies at 41.25 and 42.65 kT present direct quantitative evidence for the spherical deformation of the FS in fcc Li. Our high-pressure data show that while the FS of Li deforms under compression, it remains mostly spherical up to 4.7 GPa and the pressure dependence of the SdH frequency is consistent with the theoretically calculated pressure dependence in the fcc structure. Finally, we find that the electron effective mass does not deviate under pressure significantly from its ambient pressure value.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Phase Transitions of Cu and Fe at Multiscales in an Additively Manufactured Cu–Fe Alloy under High-Pressure

A state of the art, custom-built direct-metal deposition (DMD)-based additive manufacturing (AM) system at the University of Michigan was used to manufacture 50Cu–50Fe alloy with tailored properties for use in high strain/deformation environments. Subsequently, we performed preliminary high-pressure compression experiments to investigate the structural stability and deformation of this material. Our work shows that the alpha (BCC) phase of Fe is stable up to ~16 GPa before reversibly transforming to HCP, which is at least a few GPa higher than pure bulk Fe material. Furthermore, we observed evidence of a transition of Cu nano-precipitates in Fe from the well-known FCC structure to a metastable BCC phase, which has only been predicted via density functional calculations. Finally, the metastable FCC Fe nano-precipitates within the Cu grains show a modulated nano-twinned structure induced by high-pressure deformation. The results from this work demonstrate the opportunity in AM application for tailored functional materials and extreme stress/deformation applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Lithium's low-temperature phase transitions: Insights into quantum lattice dynamics and superconductivity

The large lattice dynamics of lithium, driven by its low atomic mass, results in energetically similar structures and significant isotope effects under pressure, posing challenges to current theoretical models. Above 20 GPa and at low temperatures, lithium's electronic properties deviate from simple metallic behavior, with superconductivity emerging in a complex, pressure-dependent manner, alongside an unusual isotope effect. The structural phases of 7 Li reported under these conditions are inconsistent across studies, and the structures of 6 Li remain unexamined. These gaps limit our understanding of the effects of pressure on lithium's electronic properties and the role of quantum lattice effects on its structural behavior under pressure. Here, we integrate experimental and theoretical approaches to investigate the low-temperature structural phase boundaries in lithium isotopes. We map the structural phase diagram of 7 Li from 5 to 55 GPa and 15–75 K, identifying the sequence fcc → ℎ⁡R⁢1 → cI16. A pronounced isotope effect is observed, with 6 Li shifting the fcc → ℎ⁡R⁢1 phase boundary to lower pressures at 15 K. Density functional theory calculations further clarify how these structural changes affect superconducting properties, particularly emphasizing the role of the fcc → ℎ⁡R⁢1 transition in lithium's superconductivity. Furthermore, our findings offer insights into the unique behavior of lithium isotopes under pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Crack mitigation in additively manufactured AlCrFe 2 Ni 2 high-entropy alloys through engineering phase transformation pathway

The far-from-equilibrium solidification during additive manufacturing often creates large residual stresses that induce solid-state cracking. Here we present a strategy to suppress solid-state cracking in an additively manufactured AlCrFe 2 Ni 2 high-entropy alloy via engineering phase transformation pathway. We investigate the solidification microstructures formed during laser powder-bed fusion and directed energy deposition, encompassing a broad range of cooling rates. At high cooling rates (10 4 –10 6 K/s), we observe a single-phase BCC/B2 microstructure that is susceptible to solid-state cracking. At low cooling rates (10 2 –10 4 K/s), FCC phase precipitates out from the BCC/B2 matrix, resulting in enhanced ductility (~10 %) and resistance to solid-state cracking. Site-specific residual stress/strain analysis reveals that the ductile FCC phase can largely accommodate residual stresses, a feature which helps relieve residual strains within the BCC/B2 phase to prevent cracking. Our work underscores the value of exploiting the toolbox of phase transformation pathway engineering for material design during additive manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Data Driven Approach to Dislocation-Based Plasticity Models of Face-Centered Cubic Metals

Dislocation dynamics controls plastic deformation, mechanical strength, and failure of crystalline materials. It also governs fatigue resistance under cyclic loading, creep resistance at elevated-temperature, and radiation resistance for reactor applications. There is a compelling need for understanding fundamental dislocation mechanisms for deformation because virtually all structural metals used in energy systems are fabricated to desired forms and shapes by deformation processes. To date, the most outstanding problem in a physics-based multiscale model of crystal plasticity is the lack of quantitative connections between continuum plasticity (CP) models with the lower scale dislocation models. As a result, existing CP models used in engineering applications are still phenomenological, while evidence continues to mount that they can make inaccurate predictions under realistically complex scenarios. This project takes advantage of the recent advances in high-performance discrete dislocation dynamics (DDD) simulations and data science approaches to establish the first fully connected multiscale plasticity model for pure face-centered cubic (FCC) single crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Grain boundary structure search by using an evolutionary algorithm with effective mutation methods

Grain boundaries (GBs) accommodate the misorientation between adjacent grains in a polycrystalline material. GBs are geometrically described by the macroscopic and microscopic degrees of freedom. Besides, at the atomistic level, GBs exhibit complicated behaviors under varying thermodynamic conditions. The complexity of atomistic GB structures demands stochastic searching for possible states. The effectiveness of stochastic search methods relies on techniques to recreate and select atomistic structures. In this work, we developed a new mutation operator that can induce direct and collective atomistic structure changes to boost the search efficiency of exploring GB structures with evolutionary algorithms (EA). We implemented the mutation methods along with innovative selection, crossover, boundary condition preprocessing methods to form an EA-based package to explore GB structures in grand canonical ensembles with atomistic simulations. We used this package to study the [001] symmetric tilt grain boundaries (STGBs) in FCC copper (Cu), the [110] STGBs in BCC tungsten (W), and the $[1\bar{2}10]$ STGBs in HCP magnesium (Mg). The results show that our design and implementation based on new mutation procedures, selection, and boundary conditions provide a high-quality search of atomistic GB structures in the grand canonical ensemble for different crystal lattices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Quantitative characterization of gradient microstructures: A study on friction stir spot processing of pure cobalt

Heterogeneous microstructures in polycrystalline metals can enhance the strength and ductility, outperforming homogeneous structures of similar composition. This study investigates deformed cobalt via friction stir spot processing with varying dwell times to uncover the effects of plastic deformation and heat generation on the formation of morphological, phase, and grain boundary character gradients. A new approach to quantify the morphological gradients in materials, which describes grain morphology in terms of density followed by parametric regression, enables direct quantification of processing depth and gradient sharpness. Results show that longer processing times increase the steepness of morphological gradients and reduce the deformation depth for friction stir spot processing with low plunge depths and high tool rotational speeds. The amount of retained FCC is increased in the shorter processing conditions, primarily due to refined grain size, increased defect content, and reduced heat generation. Crystallographic texture analysis of the HCP phase indicated a dominant B-fiber described by (0001) ∥ shear plane normal in the extreme processing conditions and the formation of a P-fiber, shear direction ∥ ⟨11$\bar2$0⟩ for intermediate dwell times. The texture of the FCC phase for low processing times was a C texture {100}⟨011⟩ where longer processing times were dominated by a [001] fiber texture with a main {110}⟨100⟩ orientation and emergence of a slight [111] fiber in the longest processing condition. The approaches outlined in this work give insight into quantifying gradients and improve the understanding of highly deformed cobalt.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Non-monotonic magnetic anisotropy behavior as a function of adsorbate coverage in Fe ultrathin films near the spin reorientation transition

Carbon monoxide (CO) adsorption on ultrathin fcc Fe films is known to result in the rotation of magnetization from out-of-plane to in-plane. By imaging in real time the magnetic domain structure of perpendicularly magnetized Fe/(2 ML)Ni/Cu(100) films during exposure to CO, we demonstrate that the effect of adsorption on the magnetic properties occurs in two distinct stages. Initially, when CO bonds preferentially on bridge sites, perpendicular magnetic anisotropy is enhanced. Later, when on-top adsorption dominates, magnetization rotates towards in-plane in agreement with previous studies. This CO-induced spin reorientation transition (SRT) is not reversible by annealing, as CO desorption would require high temperature cycles which yield permanent structural changes in the metal films. This study demonstrates the existence of a novel non-monotonic behavior of the magnetic anisotropy as a function of adsorbate coverage. The influence of CO on ultrathin film magnetism in real time near critical points, where the anisotropy balance is extremely sensitive to small variations, reveals the previously elusive complexity of this adsorbate induced SRT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Real-time observations of TRIP-induced ultrahigh strain hardening in a dual-phase CrMnFeCoNi high-entropy alloy

Abstract Strategies involving metastable phases have been the basis of the design of numerous alloys, yet research on metastable high-entropy alloys is still in its infancy. In dual-phase high-entropy alloys, the combination of local chemical environments and loading-induced crystal structure changes suggests a relationship between deformation mechanisms and chemical atomic distribution, which we examine in here in a Cantor-like Cr 20 Mn 6 Fe 34 Co 34 Ni 6 alloy, comprising both face-centered cubic ( fcc ) and hexagonal closed packed ( hcp ) phases. We observe that partial dislocation activities result in stable three-dimensional stacking-fault networks. Additionally, the fraction of the stronger hcp phase progressively increases during plastic deformation by forming at the stacking-fault network boundaries in the fcc phase, serving as the major source of strain hardening. In this context, variations in local chemical composition promote a high density of Lomer-Cottrell locks, which facilitate the construction of the stacking-fault networks to provide nucleation sites for the hcp phase transformation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Atypical phase-change alloy Ga 2 Te 3 : atomic structure, incipient nanotectonic nuclei, and multilevel writing

Emerging brain-inspired computing, including artificial optical synapses, photonic tensor cores, neuromorphic networks, etc., needs phase-change materials (PCMs) of the next generation with lower energy consumption and a wider temperature range for reliable long-term operation. Gallium tellurides with higher melting and crystallization temperatures appear to be promising candidates and enable achieving the necessary requirements. Here, using high energy X-ray diffraction and Raman spectroscopy supported by first-principles simulations, we show that vitreous g-Ga 2 Te 3 films essentially have a tetrahedral local structure and sp 3 hybridization, similar to those in the stable fcc Ga 2 Te 3 polymorph and in contrast to a vast majority of typical PCMs. Nevertheless, optical pump–probe laser experiments revealed high-contrast, fast and reversible multilevel SET-RESET transitions raising a question related to the phase change mechanism. A recently observed nanotectonic compression in bulk glassy Ga–Te alloys seems to be responsible for the PCM performance. Incipient nanotectonic nuclei, reminiscent of monoclinic high-pressure HP-Te II and rhombohedral HP-Ga 2 Te 3 , are present as minorities (2–4%) in g-Ga 2 Te 3 but are suggested to grow dramatically with increasing temperature while interacting with appropriate laser pulses. This leads to co-crystallization of HP-polymorphs amplified by a high internal local pressure reaching 4–8 GPa. The metallic HP-forms provide an increasing optical and electrical contrast, favorable for reliable PCM operations, and higher energy efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

First-principles and cluster expansion study of the effect of magnetism on short-range order in Fe–Ni–Cr austenitic stainless steels

Short-range order (SRO), the regular and predictable arrangement of atoms over short distances, alters the mechanical properties of technologically relevant structural materials such as medium/high entropy alloys and austenitic stainless steels. In this study, we present a generalized spin cluster expansion (CE) model and show that magnetism is a primary factor influencing the level of SRO present in austenitic Fe-Ni-Cr alloys. The spin CE consists of a chemical cluster expansion combined with an Ising model for Fe-Ni-Cr austenitic alloys. It explicitly accounts for local magnetic exchange interactions, thereby capturing the effects of finite temperature magnetism on SRO. Model parameters are obtained by fitting to a first-principles data set comprising both chemically and magnetically diverse FCC configurations. The magnitude of the magnetic exchange interactions are found to be comparable to the chemical interactions. Compared to a conventional implicit magnetism CE built from only magnetic ground state configurations, the spin CE shows improved performance on several experimental benchmarks over a broad spectrum of compositions, particularly at higher temperatures due to the explicit treatment of magnetic disorder. We find that SRO is strongly influenced by alloy Cr content, since Cr atoms prefer to align antiferromagnetically with nearest neighbors but become magnetically frustrated with increasing Cr concentration. Using the spin CE, we predict that increasing the Cr concentration in typical austenitic stainless steels promotes the formation of SRO and increases order-disorder transition temperatures. Furthermore, this study underscores the significance of considering magnetic interactions explicitly when exploring the thermodynamic properties of complex transition metal alloys. It also highlights guidelines for customizing SRO through adjustments of alloy composition.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Molecular dynamics of the early stages of high-temperature corrosion

In this work, we performed molecular dynamics simulations of the high-temperature oxidation of metal alloys composed of Al, Cr, and Fe and compared their behavior with that of pure Fe. The metal alloy elements (Al and Cr) segregated to the surface during oxidation, producing a lower stress gradient at the metal/environment interface compared to pure Fe. We have found that the lowered stress gradients produced in the alloy material appear to play a key role in the development of corrosion. Interfaces with lower stress gradients have reduced rates of H 2 O adsorption, especially for the ferritic (bcc) alloys. The diffusivity of oxygen and hydrogen drops more rapidly for the interfaces with reduced stress gradients. The stress gradient is also diminished when the gas pressure is increased, indicating that the Fe-Cr-Al alloy system is more resistant to oxidation than pure Fe at higher pressures. Therefore, we conclude that the lower stress gradients at the alloy/environment interface reduce the stress concentration and can slow down the rate of the initial oxide scale growth. We also compared bcc and fcc alloys with pure Fe based on our three evaluation criteria (peak stress, stress gradient, and summation of stress in the oxide scale). We found that the alloys have lower values under the three criteria compared to pure Fe. The bcc alloy has the best score under a water rich environment and the fcc alloy is proven to be better for peak stress and summation of stress in the oxide scale under an oxygen rich environment. For surface segregation to occur, we find that a minimum content of Al or Cr in the near-surface region must be achieved. We also learned that the role of Al is more important than that of Cr in terms of corrosion resistant behavior at relatively higher temperatures for the Fe-Cr-Al ternary alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Virtual texture analysis to investigate the deformation mechanisms in metal microstructures at the atomic scale

Understanding the deformation behavior of metallic materials at high strain rates requires the characterization of plasticity contributors such as twins, phase transformed regions, and dislocations. However, predicting the contributions from phase transformation and twinning relies on a complete understanding of the selection of variants for various loading orientations and the evolution of their volume fractions. This manuscript presents a new virtual texture (VirTex) analysis approach to characterize phase transformation and twinning variants in deformed microstructures generated using molecular dynamics (MD) simulations. Furthermore, the VirTex method involves the construction of a rotation matrix to calculate the angle/axis pairs and misorientation angles for each atom in the microstructure. Any changes in the orientation angle from angle/axis pairs and/or structure types are analyzed to determine the nucleation and evolution of variants in the microstructure. The study uses shock deformed single-crystal Fe, Ta, and Cu to analyze the variant selections for phase transformation or twinning or both in BCC and FCC systems. In addition, the VirTex analysis is able to characterize the phase transformation and twinning variants in nanocrystalline Fe and Ta microstructures. Besides characterizing variants, orientation mapping also provides an accelerated and on-the-fly approach for quantifying twin fractions in MD microstructures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantitative measurements of density in shock-compressed silver up to 330 GPa using x-ray diffraction

This work presents a structural study of shock-compressed states in Ag to 331 GPa, accessed via laser shock compression. Structures of the resulting crystalline phases and the average atomic distribution of the liquid state are determined using in situ x-ray diffraction. We employ structure factor analysis, adapted for a non-monochromatic x-ray source, to determine the density of the liquid phase from analysis of x-ray diffraction data for the first time in shock compressed Ag. We also present a detailed analysis of the crystalline phases, which shows good agreement with the phase boundaries reported in previous experimental and theoretical works. We utilize the whole powder pattern fitting approach implemented in the MAUD package to constrain stacking faults in the face centered cubic structure. We observe the ambient fcc structure up to a stress of 146 GPa before a transition to a body-centered cubic structure and liquid phase at 179 GPa, with full melting above 212 GPa.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Minimization of Atomic Displacements as a Guiding Principle of the Martensitic Phase Transformation

I this article, we present a unifying description for the martensitic transformation of steel that accounts for important experimentally observable features of the transformation, namely, the Neumann bands, the interfacial (habit) plane between the transformed and untransformed phases and their orientation relationship. It is obtained through a simple geometric minimization of the total distance traveled by all the atoms from the austenite (fcc or γ) phase to the martensite (bcc or α) phase, without the need for any explicit energy minimization. Our description unites previously proposed mechanisms but it does not rely on assumptions and experimental knowledge regarding the shear planes and directions, or external adjustable parameters. We show how the Kurdjumov-Sach orientation relationship between the two phases and the {225}$_γ$ habit plane, which have both been extensively reported in experiments, naturally emerge from the distance minimization. We also propose an explanation for the occurrence of a different orientation relationship (Pitsch) in thin films.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS↗
DOE OSTI2026

HRTEM Imaging and Mechanistic Insights Into Carbon Nanotube Nucleation and Growth on Fe Nanocatalysts in a Thermal Plasma

Thermal plasma decomposition of natural gas is a scalable pathway for the production of hydrogen alongside high-value carbon nanotubes (CNTs). Metals evaporate from an electrode and condense to form seed nanoparticles that nucleate and grow CNTs. However, the lack of mechanistic understanding of the CNT nucleation and growth processes in thermal plasma makes control over CNT diameter, chirality, length, and yield difficult. We debundled and separated CNTs from soots produced using iron (Fe) nanocatalysts, and distributed them on monolayer graphene for high-resolution transmission electron microscopy (HRTEM) imaging to gain mechanistic insights. Full graphene encapsulation was found for relatively small Fe nanoparticles that were molten at high temperatures. Zigzag single-wall or double-wall CNTs (SWCNTs or DWCNTs) appeared to have grown out directly from the graphene covering on the conical or cylindrical bodies of small molten Fe nanodroplets with high curvature. Also, SWCNTs likely grew out from H- or O-atom etched single-wall carbon nanocones observed on conical Fe nanoparticles. A SWCNT/DWCNT could also be generated from the cracked opening of the graphene covering on a face-centered cubic (FCC) Fe nanoparticle. A simple, plausible pathway is proposed for the growth of an open, H-passivated, zigzag SWCNT involving reaction of CH 2 and CH radicals at high temperatures.

Fe nanocatalysts↗
DOE OSTI2024

Additively manufactured Ni-20Cr to V functionally graded material: Computational predictions and experimental verification of phase formations

Throughout this work, a database for the Cr-Ni-V system was constructed by modeling the binary Cr-V and ternary Cr-Ni-V systems using the CALPHAD approach aided by density functional theory (DFT)-based first-principles calculations and ab initio molecular dynamics (AIMD) simulations. To validate this new database, a functionally graded material (FGM) using Ni-20Cr and elemental V was fabricated using directed energy deposition additive manufacturing (DED AM) and experimentally characterized. The deposited Ni-20Cr was pure fcc phase, while increasing the amount of V across the gradient resulted in the formation of sigma phase, followed by the bcc phase. The experimentally measured phase data was compared with computational predictions made using a Cr-Ni-V thermodynamic database from the literature as well as the database developed in the present work. The newly developed database was shown to better predict the experimentally observed phases due to its accurate modeling of binary systems within the database and the ternary liquid phase, which is critical for accurate Scheil calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Sound speed measurements in silver shock compressed to 300 GPa: Solid-state transition, melting, and liquid-state response

To gain insight into the thermodynamic response of shock compressed Ag states corresponding to the face-centered-cubic (fcc) to body-centered-cubic (bcc) transformation and melting observed using in-situ x-ray diffraction (XRD) measurements, we present longitudinal sound speed results and their analysis in Ag at peak stresses ranging from 60 to 300 GPa. The measured sound speeds increased linearly with density compression to 171 GPa, showing that the sound speeds (and longitudinal moduli) in the fcc and bcc phases are very similar. Between 171 and 218 GPa, the sound speed dropped significantly, consistent with the melting reported using XRD measurements in shock compressed Ag. From 218 to 300 GPa, the increasing sound speeds and Hugoniot states provide a determination of the liquid phase Ag response. In particular, determination of the Grüneisen parameter (Γ) showed that the density – Grüneisen parameter product (ρΓ) for liquid Ag is constant, but differs significantly from that for solid Ag at ambient conditions. Furthermore, the Mie- Grüneisen equation of state can be used to describe the Hugoniot and off-Hugoniot response of liquid Ag.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗