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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

The Kinetics of the Liquid Phase Nucleation in a Stretched FCC Crystal: A Molecular Dynamics Simulation

The kinetics of a spontaneous formation of liquid phase in a stretched (superheated) Lennard-Jones fcc crystal is studied. Molecular dynamics experiments are used to determine the main parameters of the nucleation process: nucleation frequency J, diffusion coefficient of nuclei D{sub *}, nonequilibrium Zel’dovich factor Z, and critical nucleus size R{sub *}. The calculations are performed at negative pressures from the endpoint of the melting line and at positive pressures that are higher by a factor of eight than the critical pressure. The simulation results are compared to the classical homogeneous nucleation theory. It is found that the theory qualitatively correctly reproduces the dynamics of developing the process. The theory and the simulation demonstrate good quantitative agreement for the transition rate of the liquid phase nucleus through the critical size, but there is large difference in the numbers of critical nuclei in the unit volume of the metastable phase. In the case of significant superheatings and negative pressures, the contribution of the energy of elastic stresses to the moving force of the phase transformation is small and it can be neglected in a first approximation. The mismatch between the theory and the simulation results can be eliminated taking that the surface free energy of a curved “crystal–liquid droplet” interface is smaller than that of a plane interface by 30–35%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Martensitic Transformation of Close-Packed Polytypes of Block Copolymer Micelles

Here, we report martensitic shear transformation of strongly segregated block copolymer micelles on face-centered cubic (FCC) lattices to hexagonally close-packed (HCP) structures elucidated by X-ray scattering characterizations. The initial FCC crystal structures of the block copolymer micelles were prepared by direct dissolution of poly(1,2-butadiene-b-ethylene oxide) (PB-PEO) diblock copolymer in the water at 25 °C, and the FCC crystal domains were shear-aligned during the sample preparation process for the X-ray scattering measurements. Heating the shear-aligned FCC crystals of the PB-PEO micelles above 80 °C initiated the transformation to HCP structures, which are also found stable at 25 °C when cooled from the transition temperature. Interestingly, we found that the HCP crystal domains are also aligned, and this suggests that the FCC-to-HCP phase transition has occurred by the martensitic shear transformation. Scattering pattern analysis reveals that the martensitic shear transformation proceeds by preferentially dislocating a specific set of two-dimensional hexagonal close-packed (2D-HCP) layers among four equivalent 2D-HCP layers of the initially shear-aligned FCC crystals. We believe that the selective martensitic shear transformation originates from the orthorhombic-like morphology of the FCC crystal domains formed by slip dislocations and stratifications of initial FCC crystal grains during the sample preparation process. In the shear-aligned FCC crystals with the orthorhombic-like crystal domains, the specific 2D-HCP layers chosen for the martensitic shear transformation have the least area of dislocations, i.e., the least kinetic energy barrier, for the FCC-to-HCP phase transition and appear to be preferentially utilized. These results show that the size and morphology of crystal domains are critical to the formation, stability, and transformation of crystalline structures and consequently control the polymorphism of solid compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Cryogenic Treatment of CoCrFeMnNi(NbC) High-Entropy Alloys

The effect of cryogenic treatment on the microstructure and mechanical properties of CoCrFeMnNi and CoCrFeMnNi(NbC) high-entropy alloys was investigated during annealing. The heat-treated samples were characterized by optical microscopy, scanning electron microscopy–wavelength-dispersive x-ray spectroscopy, x-ray diffraction technique, differential scanning calorimetry, Vickers hardness testing and tensile testing. The results showed a single-phase FCC crystal structure matrix in both alloys during cryogenic treatment and annealing. Cryogenic treatment altered the recrystallization behavior of CoCrFeMnNi high-entropy alloy, while it did not influence the recrystallization of CoCrFeMnNi(NbC) high-entropy alloy. It was also found that cryogenic treatment changed the precipitation behavior of CoCrFeMnNi(NbC) high-entropy alloy during annealing. In both studied high-entropy alloys, the mechanical testing indicated that the cryogenic treatment can effectively reduce the yield strength of cold-rolled samples after annealing. This was primarily attributed to the effect of cryogenic treatment in enhancing crystalline defects annihilation. Furthermore, the cryogenic treatment increased the ultimate tensile strength of CoCrFeMnNi(NbC). A lager plastic deformation and precipitates were considered as the main reasons for the higher ultimate tensile strength.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Origin of Interfacial Magnetic Anisotropy in Ta/CoFeB/MgO and Pt/CoFeB/MgO Multilayer Thin Film Stacks

Interfacial perpendicular magnetic anisotropy (PMA) in Pt/Co{sub 40}Fe{sub 40}B{sub 20}/MgO and Ta/Co{sub 40}Fe{sub 40}B{sub 20}/MgO multilayer structures has been researched at various CoFeB layer thicknesses. Magneto-optical Kerr effect (MOKE) and vibrating sample magnetometer (VSM) measurements show that while strong PMA is achieved in Ta/Co{sub 40}Fe{sub 40}B{sub 20}/MgO structure for the thickness of Co{sub 40}Fe{sub 40}B{sub 20} range from 0.5 to 1.0 nm, a very weak PMA is observed in Pt/Co{sub 40}Fe{sub 40}B{sub 20}/MgO film stack for the same Co{sub 40}Fe{sub 40}B{sub 20} thicknesses. Based on the experimental results, the interfacial anisotropy energy in Ta/Co{sub 40}Fe{sub 40}B{sub 20}/MgO (1.17 erg/cm{sup 2}) was found to be almost 2.5× larger than that in Pt/Co{sub 40}Fe{sub 40}B{sub 20}/MgO (0.43 erg/cm{sup 2}). It is accepted that the PMA comes from the seed/ferromagnetic and ferromagnetic/oxide layer interfaces. Thus, the origin of interfacial magnetic anisotropy can be hybridization and/or crystallinity properties at the interfaces in Ta- and Pt-seeded stacks. While the PMA is strong in Pt/Co/MgO structure, it becomes in-plane in Fe-rich Pt/CoFeB/MgO structure. It is deduced that hybridization between 3d-5d (Co-Pt) orbitals is more dominant in Pt/CoFeB interface than 2p-3d (O-Fe) hybridization at CoFeB/MgO interface in Pt-seeded stacks. In addition, the crystallinity was studied by performing high-resolution x-ray diffraction (HR-XRD) technique. The crystal orientations of Ta and Pt are found as (002) and (111), respectively. The ferromagnetic layer might be induced out-of-plane orientation in Ta-seeded stack due to observing highly crystallized MgO (001). Thus, another reason for in-plane magnetic anisotropy in Pt/Co{sub 40}Fe{sub 40}B{sub 20}/MgO might be the absence of MgO crystallization because Pt is crystallized fcc (111) orientation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Random Close Packing as a Dynamical Phase Transition

Sphere packing is an ancient problem. The densest packing is known to be a face-centered cubic (FCC) crystal, with space-filling fraction Φ FCC = π / √ 18 ≈ 0.74 . The densest “random packing,” random close packing (RCP), is yet ill defined, although many experiments and simulations agree on a value Φ RCP ≈ 0.64 . We introduce a simple absorbing-state model, biased random organization (BRO), which exhibits a Manna class dynamical phase transition between absorbing and active states that has as its densest critical point Φ cmax ≈ 0.64 ≈ Φ RCP and, like other Manna class models, is hyperuniform at criticality. The configurations we obtain from BRO appear to be structurally identical to RCP configurations from other protocols. This leads us to conjecture that the highest-density absorbing state for an isotropic biased random organization model produces an ensemble of configurations that characterizes the state conventionally known as RCP.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

A continuum dislocation-based model of wedge microindentation of single crystals

Recent Electron Backscatter Diffraction (EBSD) experiments have revealed the emergence of heterogeneous dislocation microstructures forming under a wedge indenter in fcc crystals, where micro-meter dislocation patterns challenge the predictions of traditional models of plasticity. In order to explain the formation of these features and develop a relationship between the force-displacement curve and the dislocation substructure, here we present a model of wedge indentation based on the continuum theory of dislocations. The model accounts for large deformation kinematics through the multiplicative split of the deformation gradient tensor, where the incompatible plastic component of deformation results from the flux of dislocations on different and interacting slips systems. Constitutive equations for dislocation fluxes are determined from a dissipative variational principle. As a result, each dislocation density satisfies an initial-boundary value problem with convective-diffusive character, which is coupled to the macroscopic stress and displacement fields governing the deformation process. Solution to the self-consistent continuum formulation is found using the finite element method. Computer simulations mimic the experimental conditions of wedge micro-indentation experiments into Ni single-crystals used by Kysar et al. (2010a). A comparison of overall dislocation density distribution and macroscopic mechanical response shows good overall agreement with the experimental results in terms of the detailed features of dislocation patterns and lattice rotations as well as the macroscopic force-displacement response.

36 MATERIALS SCIENCE↗
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 OSTI2019

Finding a New B1-Type Phase in Single Crystals of Fe–Al and Fe–Ga Soft Magnetic Alloys

The atomic structure of Fe–Al (7 and 9 at % Al) and Fe–Ga (18 at % Ga) alloys is studied by X‑ray diffraction using a laboratory four-circle diffractometer. After refining annealing, single-crystal alloy samples were annealed in the ferromagnetic state (T < T{sub C}). One sample of the Fe–18 at % Ga alloy, after short holding in the paramagnetic state (T > T{sub C}), was quenched in room temperature water. Earlier, the authors reported on the peculiarities of the ordering of alloying atoms in B2 and D0{sub 3} phase structures in quenched and annealed samples of these alloys. Here, we present and discuss the results of our observations in these alloys of a new phase with a face-centered cubic (fcc) lattice (B1-type structure with NaCl prototype and unit cell parameter ~5.2 nm). The fcc phase appears in the Fe–Al alloy as the aluminum concentration increases from 7 to 9 at %; it is observed in the Fe–18 at % Ga alloy, and its volume fraction increases after annealing in the ferromagnetic state in comparison with a quenched alloy sample. In these alloys (9 at % Al) and (18 at % Ga), different ways of embedding fcc crystals in the bcc phase of single crystals are realized; i.e., the axes of the fcc lattice are directed in four different ways relative to the axes of the bcc lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Materials Fingerprinting Classification

Significant progress in many classes of materials could be made with the availability of experimentally-derived large datasets composed of atomic identities and three-dimensional coordinates. Methods for visualizing the local atomic structure, such as atom probe tomography (APT), which routinely generate datasets comprised of millions of atoms, are an important step in realizing this goal. However, state-of-the-art APT instruments generate noisy and sparse datasets that provide information about elemental type, but obscure atomic structures, thus limiting their subsequent value for materials discovery. The application of a materials fingerprinting process, a machine learning algorithm coupled with topological data analysis, provides an avenue by which here-to-fore unprecedented structural information can be extracted from an APT dataset. As a proof of concept, the material fingerprint is applied to high-entropy alloy APT datasets containing body-centered cubic (BCC) and face-centered cubic (FCC) crystal structures. A local atomic configuration centered on an arbitrary atom is assigned a topological descriptor, with which it can be characterized as a BCC or FCC lattice with near perfect accuracy, despite the inherent noise in the dataset. Finally, this successful identification of a fingerprint is a crucial first step in the development of algorithms which can extract more nuanced information, such as chemical ordering, from existing datasets of complex materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Activation energy of metastable amorphous Ge 2 Sb 2 Te 5 from room temperature to melt

Resistivity of metastable amorphous Ge 2 Sb 2 Te 5 (GST) measured at device level show an exponential decline with temperature matching with the steady-state thin-film resistivity measured at 858 K (melting temperature). This suggests that the free carrier activation mechanisms form a continuum in a large temperature scale (300 K – 858 K) and the metastable amorphous phase can be treated as a super-cooled liquid. The effective activation energy calculated using the resistivity versus temperature data follow a parabolic behavior, with a room temperature value of 333 meV, peaking to ~377 meV at ~465 K and reaching zero at ~930 K, using a reference activation energy of 111 meV (3kBT/2) at melt. Amorphous GST is expected to behave as a p-type semiconductor at T melt ~ 858 K and transitions from the semiconducting-liquid phase to the metallic-liquid phase at ~930 K at equilibrium. The simultaneous Seebeck (S) and resistivity versus temperature measurements of amorphous-fcc mixed-phase GST thin-films show linear S-T trends that meet S = 0 at 0 K, consistent with degenerate semiconductors, and the dS/dT and room temperature activation energy show a linear correlation. The single-crystal fcc is calculated to have dS/dT = 0.153 μ V/K 2 for an activation energy of zero and a Fermi level 0.16 eV below the valance band edge.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Line tension of a dislocation moving through an anisotropic crystal

Plastic deformation, at all strain rates, is accommodated by the collective motion of crystalline defects known as dislocations. In this paper, we extend an analysis for the energetic stability of a straight dislocation, the so-called line tension (Γ), to steady-state moving dislocations within elastically anisotropic media. Upon simplification to isotropy, our model reduces to an explicit analytical form yielding insight into the behaviour of Γ with increasing velocity. We find that at the first shear wave speed within an isotropic solid, the screw dislocation line tension diverges positively indicating infinite stability. The edge dislocation line tension, on the other hand, changes sign at approximately 80% of the first shear wave speed, and subsequently diverges negatively indicating that the straight configuration is energetically unstable. In anisotropic crystals, the dependence of Γ on the dislocation velocity is significantly more complex; at velocities approaching the first shear wave speed within the plane of the crystal defined by the dislocation line, Γ tends to diverge, with the sign of the divergence strongly dependent on both the elastic properties of the crystal and the orientation of the dislocation line. We interpret our analyses within the context of recent molecular dynamics simulations of the motion of dislocations near the first shear wave speed. Both the simulations and our analyses are indicative of instabilities of nominally edge dislocations within fcc crystals approaching the first shear wave speed. Finally, we apply our analyses towards predicting the behaviour of dislocations within bcc crystals in the vicinity of the first shear wave speed.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Transformations in crystals of DNA-functionalized nanoparticles by electrolytes

Colloidal crystals have applications in water treatments, including water purification and desalination technologies. It is, therefore, important to understand the interactions between colloids as a function of electrolyte concentration. We study the assembly of DNA-grafted gold nanoparticles immersed in concentrated electrolyte solutions. Increasing the concentration of divalent Ca 2+ ions leads to the condensation of nanoparticles into face-centered-cubic (FCC) crystals at low electrolyte concentrations. As the electrolyte concentration increases, the system undergoes a phase change to body-centered-cubic (BCC) crystals. This phase change occurs as the interparticle distance decreases. Molecular dynamics analysis suggests that the interparticle interactions change from strongly repulsive to short-range attractive as the divalent-electrolyte concentration increases. A thermodynamic analysis suggests that increasing the salt concentration leads to significant dehydration of the nanoparticle environment. We conjecture that the intercolloid attractive interactions and dehydrated states favour the BCC structure. Our results gain insight into salting out of colloids such as proteins as the concentration of salt increases in the solution.

Chemistry↗
DOE OSTI2023

Solute effects upon dislocation motion and recovery in Mg alloys (Final Report)

The objective the research was to develop a firmer understanding of the interactions between substitutional solute atoms and dislocations within Mg alloys. These interactions govern the absolute and relative mobilities of various types of dislocations in Mg (e.g., basal < a>, non-basal < a>, and pyramidal < c+a>). Furthermore, they have an impact on dislocation recovery processes (e.g., cross-glide, climb, rearrangement, and annihilation). Ultimately, solute-dislocation interactions strongly impact a) strain hardening, b) strain rate sensitivity, c) plastic anisotropy of textured polycrystals, d) texture evolution, e) dislocation substructures evolution, and even f) recrystallization behavior. It is broadly known that Mg alloys exhibit poor low temperature formability. Since formability is largely governed by properties (a) – (c) in this list, it is critical to develop a better understanding of solute-dislocation interactions, if one hopes to improve the situation. While the theory of static solute strengthening is well developed, especially for alloys with face centered cubic (FCC) crystal structures, there are outstanding questions related to applications to hexagonal close packed (HCP) crystal structures and dynamic strain aging (DSA) in materials of various structures. DSA has far-reaching implications for metal formability and, in the case of Mg alloys, appears to correlate with the so-called rare-earth (RE) texture which has been shown to benefit formability. The Portevin-Le Chatelier (PLC) effect, and associated negative strain rate sensitivity, occur at higher temperatures (>100℃) in Mg alloys as compared with similar Al alloys, even though they have similar melting points and solute diffusivities. Our preliminary research has shown that modern, physics-based models of DSA can be tuned to describe the behavior of Mg alloys if a rather higher activation enthalpy is assumed for cross-core diffusivity. While this partially explains the delay in DSA to higher temperatures, it is also hypothesized that this delay is due in part to the intrinsically more thermally activated (rate sensitive) nature of non-basal < a> dislocation motion which is required for macroscopic flow of Mg alloys, whereas octahedral slip in many FCC metals like aluminum is essentially athermal at room temperature. It was originally proposed to employ a combination of in-situ diffraction-based experimental characterization to validate existing theory. It was envisioned to perform in-situ transmission electron microscopy (TEM) to assess individual dislocation behavior and in-situ high-energy X-ray diffraction (HEXRD) techniques which were showing great promise for elucidating collective dislocation behavior, 2 including recovery, especially if the contributions to various forms of diffraction peak broadening (𝜂𝜂,𝜔𝜔,and 2𝜃𝜃) can be effectively integrated. Finally, it was envisioned to perform discrete dislocation dynamics (DDD) modeling approaches to aide in the interpretation of both TEM and HEXRD experiments. In the end, mechanical tests were performed on more complex Mg alloys which exhibited evidence of dynamic strain aging, and this led to the establishment of another project. Mechanical test data obtained at McMaster University served as the basis of an assessment of the applicability of Bazinski’s “stress equivalence” theory of solute strengthening to polycrystalline alloys of Mg. Although we did not succeed in applying the approach to Mg alloys, we did develop expertise with the HEXRD approach using a BCC, β-Ti alloy and demonstrated numerous new capabilities that may be applied to any polycrystalline material in collaboration with researchers at CHESS and around the world: (1) assessment of details of the elastoplastic transition (yielding) using a combination of HEXRD and full-field polycrystal plasticity modeling, (2) the first-ever experimental observation of strong stress rotation within the individual grains of a polycrystalline material, and (3) a comprehensive analysis of the grain-level dislocation density evolution based upon diffraction peak broadening along 𝜂𝜂,𝜔𝜔,and 2𝜃𝜃 directions. This final aspect allowed us to confirm that dislocations were gliding on multiple plane types and not restricted to {110} type planes, and it also provided clues as to why some grains were unloading during straining, with surprising implications for our understanding of the effects of geometrically necessary dislocations (GNDs). Finally, graduate student, Mohammed Shabana, developed a MATLAB code which confirmed the conclusions of Prof. Catalin Picu (Rensallear Polytechnic Institute, RPI) regarding the effect of solute-trapped, forest dislocations on the breaking stress of Lomer lock junctions in FCC metal alloys. He applied the same anisotropic line-tension model to a variety of dislocation junction configurations and found an inconsistency in the widely cited results of Dupuy and Fivel regarding the Hirth Lock, and he outlined an approach to extend these finding to HCP Mg alloys that we are still pursuing with discretionary fundings at UVA.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Improvement of Microstructure and Mechanical Properties of CoCrCuFeNi High-Entropy Alloys By V Addition

V element had positive effect in improving the strength of many alloys, so it was possible that V had potential to strengthen CoCrCuFeNi high-entropy alloys (HEAs) with face-centered cubic (FCC) crystal structure, which was relatively weak in strength and had outstanding ductility. In this paper, we studied the alloying effect of V on the phase evolution, microstructure and the mechanical properties of the (CoCrCuFeNi){sub 100−x}V{sub x} (x = 0-16, atomic ratio, hereafter in at.%) HEAs systematically. The results showed that V element had capacity to induce sigma phase precipitation. The volume fraction of sigma phase increased from 0 to 12%; the compressive yield stress of (CoCrCuFeNi){sub 100−x}V{sub x} HEAs increased from 300 to 613 MPa with V content increasing from 0 to 16% (atomic ratio, hereafter in at.%). However, the compression fracture strain decreased from 50 to 28%. V addition was beneficial in improving the strength of CoCrCuFeNi HEA, and the increase in sigma phase volume fraction was the key factor for the improvement of the (CoCrCuFeNi){sub 100−x}V{sub x} HEAs in yield stress.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Ordered Networks of Gold Nanoparticles Crosslinked by Dithiol-Oligomers

Here, controlled aggregation of nanoparticles into superlattices is a grand challenge in material science, where ligand based self–assembly is the dominant route. Here, the self–assembly of gold nanoparticles (AuNPs) that are crosslinked by water soluble oligo–(ethylene glycol)–dithiol (oEG–dithiol) is reported and their 3D structure by small angle X–ray scattering is determined. Surprisingly, a narrow region is found in the parameter space of dithiol linker–length and nanoparticle size for which the crosslinked networks form short–ranged FCC crystals. Using geometrical considerations and numerical simulations, the stability of the formed lattices is evaluated as a function of dithiol length and the number of connected nearest–neighbors, and a phase diagram of superlattice formation is provided. Identifying the narrow parameter space that allows crystallization facilitates focused exploration of linker chemical composition and medium conditions such as thermal annealing, pH, and added solutes that may lead to superior and more robust crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Pulsed laser deposition and structural evolution of BaF 2 nanolayers in Eu-doped BaF 2 /Al 2 O 3 layered optical nanocomposite thin films

Here, we have developed a pulsed laser deposition (PLD) geometry for the growth of uniform BaF 2 nanoscale thin films, through control of the deposition conditions. Our goal is to use the BaF 2 layers with controllable structure as component layers in layered optical nanocomposites. The structure of the BaF 2 nanolayer evolves as a function of the layer thickness: BaF 2 grows via a layer-by-layer growth mode on Al 2 O 3 ; the layers are amorphous for a thickness < 3 nm, and then become nanocrystalline as the layer thickness increases. The BaF 2 nanocrystals have an FCC crystal structure with a weak < 111 > texture that becomes stronger for thicker films. We then demonstrate that our BaF2 films can be introduced into layered Al 2 O 3 /BaF 2 /EuO x nanocomposite films, which allows for control of the relative position of the Eu ions and the BaF 2 layer. Cross-section samples of the multilayered films show interfacial intermixing between the layers, which is related to implantation during the PLD process. This intermixing enables the incorporation of Eu ions into BaF 2 layers and form a thin Eu-doped BaF 2 nanolayer at the interface. The layered nanocomposite films show photoluminescence (PL) emission from Eu 3+ ions, and the PL intensity changes can be correlated with the crystallinity and crystal size changes in the BaF 2 layer. Our results provide guidance for achieving thin film nanocomposite materials with controllable structure and photoluminescence behavior for light emitting diodes, photovoltaics and other optical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Advanced Characterization of Fuel-cladding Chemical Interaction between U-10Zr Fuel and HT9 Cladding Tested in Fast Flux Test Facility

Fuel cladding chemical interaction (FCCI) can greatly accelerate the cladding failure. However, due to the limited space in a fuel cladding assembly, it is historically challenging to gain an mechanistical understanding of the formation mechanism of FCCI and its influence on fuel and cladding performance. With the imminent need to qualify U-10Zr based metallic fuel cladded by HT-9 for advanced reactors demonstration project, it is of vital importance to use advanced characterization method to study FCCI in a unprecedent detailed manner and gain better mechanism understanding of FCCI. Mechanistic Fuel Failure (MFF) series of prototypic fuel elements irradiated in FFTF [1, 2] provides the best samples to study FCCI since the MFF-series assemblies had an axial fuel height the same as proposed length by industry partners. Jason et al. [3] has performed preliminary post-irradiation examination on a MFF fuel pin sample, which was extracted from the HT9 cladded U-10at.%Zr MFF-3 pin MFF-3 pin (#193045) at an axial location of X/L = 0.98. This sample has a peak burnup of 5.7 at.% and peak inner cladding temperature (PICT) of around 615 °C during in-core testing. Scanning electron microscope examination has identified visible FCCI region on more than half of the HT9 circumference [3]. The most striking feature are grain boundary attacking by apparently lanthanides (Lns) rich phase. However, SEM cannot provide accurate assessment of phase and concentration of grain boundary phases and prevented a better understanding of the formation mechanism of such attach. This study, by pairing transmission electron microscope (TEM) characterization and atom probe tomography (APT) techniques with in-situ micro-tensile testing in scanning electron microscope (SEM), aims at gaining in-depth understanding on the formed FCCI region. The identified FCCI region roughly consists of multilayers as illustrated in Figure 1 (c). The main findings are: (1) layer-B shows observable lanthanides (Lns) infiltration along grain boundaries and mechanical softening due to FCCI- and irradiation-induced microstructural and microchemistry changes, particularly the recovery of martensitic lath structure and dissolution of pre-existing M23C6 together with the formation of coarsened Laves phases, (Fe, Cr)2(Mo, W); (2) layer-C is Fe depleted but Lns significantly enriched, becoming very brittle; (3) layer-D is mainly composed of UFe2 and Lns; (4) three FCCI-induced intermetallic U-Fe-Zr phases, ? (Fe0.5Zr0.32U0.18), e (Fe0.3Zr0.4U0.3), ? (Fe0.06Zr0.23U0.71), were identified near layer-E; (5) the ? (Fe0.5Zr0.32U0.18) phase was characterized to be a face centered cubic (FCC) crystal structure. These results will help to better understanding the governing mechanism of FCCI and facilitating the development of theoretical model for assessing the performance of metallic fuel and cladding integrity.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Minimum Free-Energy Shapes of Ag Nanocrystals: Vacuum vs Solution

Here, we use two variants of replica-exchange molecular dynamics (MD) simulations, parallel tempering MD and partial replica exchange MD, to probe the minimum free-energy shapes of Ag nanocrystals containing 100–200 atoms in a vacuum, ethylene glycol (EG) solvent, and EG solvent with a PVP polymer containing 100 repeat units. Our simulations reveal a shape intermediate between a Dh and an Ih, a Dh-Ih, that has distinct structural signatures and magic sizes. We find several prominent features associated with entropy: pure FCC nanocrystals are less common than FCC crystals containing stacking faults, and crystals with the minimum potential energy are not always preferred over the range of relevant temperatures. The shapes of the nanocrystals in solution are influenced by the chemical identities of the solution-phase molecules. Comparing Ag nanocrystal shapes in EG to those in an EG+PVP solution, we find more icosahedra in EG and more decahedra in EG+PVP across all of the nanocrystal sizes probed in this study. At certain critical sizes, nanocrystal shapes can change dramatically with the addition and removal of a single atom or with a change in temperature at a fixed size. The information in our study could be useful in efforts to devise processing routes to achieve selective nanocrystal shapes.

36 MATERIALS SCIENCE↗