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Results for “Coupled segregation”

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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS2014

Si-Ge Nano-Structured with Tungsten Silicide Inclusions

Traditional silicon germanium high temperature thermoelectrics have potential for improvements in figure of merit via nano-structuring with a silicide phase. A second phase of nano-sized silicides can theoretically reduce the lattice component of thermal conductivity without significantly reducing the electrical conductivity. However, experimentally achieving such improvements in line with the theory is complicated by factors such as control of silicide size during sintering, dopant segregation, matrix homogeneity, and sintering kinetics. Samples are prepared using powder metallurgy techniques; including mechanochemical alloying via ball milling and spark plasma sintering for densification. In addition to microstructural development, thermal stability of thermoelectric transport properties are reported, as well as couple and device level characterization.

thermoelectricity↗
DOE OSTI2020

High-pressure strengthening in ultrafine-grained metals

The Hall–Petch relationship, according to which the strength of a metal increases as the grain size decreases, has been reported to break down at a critical grain size of around 10 to 15 nanometres. As the grain size decreases beyond this point, the dominant mechanism of deformation switches from a dislocation-mediated process to grain boundary sliding, leading to material softening. In one previous approach, stabilization of grain boundaries through relaxation and molybdenum segregation was used to prevent this softening effect in nickel–molybdenum alloys with grain sizes below 10 nanometres. Here we track in situ the yield stress and deformation texturing of pure nickel samples of various average grain sizes using a diamond anvil cell coupled with radial X-ray diffraction. Our high-pressure experiments reveal continuous strengthening in samples with grain sizes from 200 nanometres down to 3 nanometres, with the strengthening enhanced (rather than reduced) at grain sizes smaller than 20 nanometres. Here, we achieve a yield strength of approximately 4.2 gigapascals in our 3-nanometre-grain-size samples, ten times stronger than that of a commercial nickel material. A maximum flow stress of 10.2 gigapascals is obtained in nickel of grain size 3 nanometres for the pressure range studied here. We see similar patterns of compression strengthening in gold and palladium samples down to the smallest grain sizes. Simulations and transmission electron microscopy reveal that the high strength observed in nickel of grain size 3 nanometres is caused by the superposition of strengthening mechanisms: both partial and full dislocation hardening plus suppression of grain boundary plasticity. These insights contribute the ongoing search for ultrastrong metals via materials engineering.

36 MATERIALS SCIENCE↗
NASA NTRS2010

Supporting the Use of Unmanned Aircraft Systems(UAS) for Global Science Observations in Civil and Segregated Airspace

Unmanned Aircraft Systems (UAS) are growing more popular within the earth science community as a way to augment measurements currently made with manned aircraft. UAS arc uniquely suited for applications that require long dwell times and/or in locations that are generally too dangerous for manned aircraft. Environmental monitoring in areas like the Arctic or obtaining data within a hurricane are just a couple of examples of many applications to which UAS are ideally suited. However, UAS are not without their challenges. Most unmanned aircraft are unable to meet current airspace regulations that are in place for manned aircraft, and specific airspace standards and regulations for unmanned aircraft do not exist. As a result, gaining access to civil airspace for flights is very difficult around the world. Under Term of Reference 48 within the ISPRS Commission 1, WGI/I: Standardization of Aircraft Interfaces, efforts have been made to understand and quantify the current state of UAS airspace access on a global scale. The results of these efforts will be presented along with examples of successful science missions that have been conducted internationally during the past year.

Mulac, B. L.↗
DOE OSTI2024

Coupling of radiation and grain boundary corrosion in SiC

Abstract Radiation and corrosion can be coupled to each other in non-trivial ways and such coupling is of critical importance for the performance of materials in extreme environments. However, it has been rarely studied in ceramics and therefore it is not well understood to what extent these two phenomena are coupled and by what mechanisms. Here, we discover that radiation-induced chemical changes at grain boundaries of ceramics can have a significant (and positive) impact on the corrosion resistance of these materials. Specifically, we demonstrate using a combination of experimental and simulation studies that segregation of C to grain boundaries of silicon carbide leads to improved corrosion resistance. Our results imply that tunning of stoichiometry at grain boundaries either through the sample preparation process or via radiation-induced segregation can provide an effective method for suppressing surface corrosion.

Materials Science↗
DOE OSTI2021

Barriers to carriers: faults and recombination in non-stoichiometric perovskite scintillators

Abstract Tuning the efficiency and speed of charge carrier recombination in inorganic scintillators can potentially improve their performance in diverse applications. Recent work suggests that this maybe be achieved via a two-phase scintillator AB that naturally phase separates into A -rich and B -rich domains. In addition, a favorable electronic structure and band-edge alignment such that the charge carriers are confined or are thermodynamically driven to preferentially accumulate in one of the two domains, might lead to an improved radiative recombination rate. Here, we use density functional theory computations and ab initio molecular dynamics (AIMD), including non-adiabatic molecular dynamics (NAMD) simulations, to examine an alternative phase structure and its potential impact on recombination. Using a model perovskite SrTiO $$_3$$ 3 system with one-, two- and three-dimensional Ruddlesden–Popper (RP) phases, we demonstrate that RP faults induce band structure changes in the material that can act as barriers to carrier transport. Our AIMD/NAMD simulations indicate competing effects of a lower mean free path (potentially enhancing the desired radiative recombination and overall scintillating efficiency) and faster non-radiative recombination (undesired) due to enhanced electron–phonon coupling in the faulted system. Full exploitation of such a rational design approach would require tuning of the effective scintillation efficiency by varying the perovskite chemistry using appropriate arrangements of RP faults in the bulk material. Finally, other effects, such as the tendency of point defects to segregate at the interface, that might affect the overall performance, are briefly discussed. We expect the basic results found here to apply to other nanostructured scintillators. Graphical Abstract

36 MATERIALS SCIENCE↗
DOE OSTI2021

Alloying–realloying enabled high durability for Pt–Pd-3d-transition metal nanoparticle fuel cell catalysts

Abstract Alloying noble metals with non-noble metals enables high activity while reducing the cost of electrocatalysts in fuel cells. However, under fuel cell operating conditions, state-of-the-art oxygen reduction reaction alloy catalysts either feature high atomic percentages of noble metals (>70%) with limited durability or show poor durability when lower percentages of noble metals (<50%) are used. Here, we demonstrate a highly-durable alloy catalyst derived by alloying PtPd (<50%) with 3d-transition metals (Cu, Ni or Co) in ternary compositions. The origin of the high durability is probed by in-situ/operando high-energy synchrotron X-ray diffraction coupled with pair distribution function analysis of atomic phase structures and strains, revealing an important role of realloying in the compressively-strained single-phase alloy state despite the occurrence of dealloying. The implication of the finding, a striking departure from previous perceptions of phase-segregated noble metal skin or complete dealloying of non-noble metals, is the fulfilling of the promise of alloy catalysts for mass commercialization of fuel cells.

25 ENERGY STORAGE↗
DOE OSTI2023

Melt-grown semi-insulating Mn:β-Ga 2 O 3 single crystals exhibiting unique visible absorptions and luminescence

In this study, several acceptor dopants have been explored in β-Ga 2 O 3 to produce semi-insulating substrates and epitaxial films. Fe and Mg make up the majority of research thus far; however, other transition metals provide potential alternatives for optimized performance. β-Ga 2 O 3 bulk single crystals were grown by the Czochralski and vertical gradient freeze methods with a nominal dopant concentration of 0.25 at. % Mn. Ultraviolet-visible-near infrared spectroscopy and photoluminescence revealed polarization- and orientation-dependent optical absorptions (pleochroism) coupled with an orange luminescence. All samples were electrically insulating, on the order of 10 9 –10 11 ohm cm at room temperature, indicative of acceptor doping. Actual dopant concentrations of the intentionally doped transition metal and background impurities were determined via glow discharge mass spectrometry, indicating the macroscale segregation behavior. High-temperature resistivity measurements indicated an experimental acceptor level of 1.7 ± 0.2 eV. Hydrogenation of samples resulted in an increase in the orange luminescence and O–H stretching modes observable in the infrared spectrum. Density functional theory calculations were performed to determine the likely site-occupancy and acceptor level of Mn in the bandgap.

36 MATERIALS SCIENCE↗
NASA NTRS2016

Exocometary Gas in the HD 181327 Debris Ring

An increasing number of observations have shown that gaseous debris discs are not an exception. However, until now, we only knew of cases around A stars. Here we present the first detection of 12CO (2-1) disc emission around an F star, HD 181327, obtained with the Atacama Large Millimeter/submillimeter Array (ALMA) observations at 1.3 mm. The continuum and CO emission are resolved into an axisymmetric disc with ring-like morphology. Using a Markov chain Monte Carlo method coupled with radiative transfer calculations, we study the dust and CO mass distribution. We find the dust is distributed in a ring with a radius of 86.0 +/- 0.4 au and a radial width of 23.2 +/- 1.0 au. At this frequency, the ring radius is smaller than in the optical, revealing grain size segregation expected due to radiation pressure. We also report on the detection of low-level continuum emission beyond the main ring out to approximately 200 au. We model the CO emission in the non-local thermodynamic equilibrium regime and we find that the CO is co-located with the dust, with a total CO gas mass ranging between 1.2 x 10(exp -6) solar mass and 2.9 x 10(exp -6) solar mass, depending on the gas kinetic temperature and collisional partners densities. The CO densities and location suggest a secondary origin, i.e. released from icy planetesimals in the ring. We derive a CO+CO2 cometary composition that is consistent with Solar system comets. Due to the low gas densities, it is unlikely that the gas is shaping the dust distribution.

exocometary gas↗
DOE OSTI2025

Steric effects of central dogma processes on the compaction and segregation of bacterial nucleoids

The bacterial cytoplasm is characterized by a distinctive membrane-less organelle, the nucleoid, which harbors the chromosomal DNA. Here, we investigate the steric effects of dynamic processes associated with transcription and translation on the structure of this organelle using coarse-grained molecular dynamics simulations that incorporate out-of-equilibrium reactions. Our model captures the scale of the entire cell and incorporates a reaction-diffusion system for ribosomes and polyribosomes, coupling their nonequilibrium kinetics to DNA excluded volume interactions. Our findings demonstrate that out-of-equilibrium reactions increase the size of the nucleoid and the number of ribosomes in this subcellular region. In addition, we show that nucleoid size is proportional to transcriptional activity. Our model reproduces the time-dependent change in nucleoid size observed in rifampicin treatment experiments, where the pool of polyribosomes is depleted. Furthermore, we find that these active processes are essential for complete sister chromosome separation and correct nucleoid positioning within the cell. Overall, our study reveals the effects of the central dogma processes on the internal organization and localization of bacterial nucleoids.

Chang, Mu-Hung [Univ. of Tennessee, Knoxville, TN ↗
DOE OSTI2025

Targeted seed EMS mutagenesis reveals a basic helix–loop–helix transcription factor underlying male sterility in sorghum

Abstract Forward genetic screens of mutant populations are fundamental for functional genomics studies. However, isolating independent mutant alleles to molecularly identify causal genes is challenging in species recalcitrant to genetic manipulation. Here, we demonstrate that classic seed ethyl methanesulfonate (EMS) mutagenesis coupled with genome sequencing can overcome this limitation in sorghum. We used this method to generate new mutant alleles of sorghum MALE STERILE 8 (MS8) and identified the causal locus for the ms8 phenotype as Sobic.004G270900, which encodes the sorghum ortholog of maize bhlh122, a basic helix–loop–helix (bHLH) transcription factor required for male fertility in maize. Bulked segregant analysis mapped ms8-1 to a region on chromosome 4 containing Sobic.004G270900. Seeds from heterozygous MS8/ms8-1 plants were mutagenized and screened for chimeric inflorescences containing sectors with white, sterile anthers resembling the ms8-1 homozygous phenotype. DNA sequencing of sterile and fertile sectors from a single chimeric inflorescence revealed two mutations in Sobic.004G270900 within the sterile sector, but not the fertile sector. Isolation of this loss-of-function allele (ms8-2) established Sobic.004G270900 as the causative locus for male sterility in the ms8 mutant. We generated additional alleles of MS8 in a different genetic background using CRISPR/Cas9-based gene editing, where deletions in Sobic.004G270900 also resulted in male sterility. Our work identified a gene underlying male sterility in sorghum and provides a novel and straightforward genetic tool for researchers who lack access to advanced transformation facilities to validate gene candidates. Unlike gene editing, no prior knowledge of candidate genes is required for targeted seed EMS mutagenesis to aid identification of causal loci.

Genetics & Heredity↗
DOE OSTI2022

Interstitial hydrogen enhances the mobility of some grain boundaries in tungsten

Segregation of interstitials at a grain boundary (GB) is known to generally lower its mobility. This phenomenon, called 'solute-drag', has important ramifications on the process of recrystallization and microstructural evolution. Here, we present predictions from molecular dynamics (MD) simulations which demonstrate that interstitial hydrogen in tungsten can in fact increase the mobility of some GBs which exhibit shear coupling. Assuming a disconnection-based mechanism, activation energies and pre-factors for disconnection nucleation are predicted from simulations of shear-coupled motion. In GBs where enhanced mobility is predicted, interstitial H reduces both the activation energy and the pre-factor for disconnection nucleation, thus effectively increasing the mobility. For GBs with diminished mobility, MD predicts that presence of interstitial H reduces the pre-factor and, in some cases, increases the activation energy. The reduction in the activation energy inferred from MD simulations are confirmed by nudged elastic band calculations. Temperature-dependent structural transitions are observed for some GBs, and the effect of interstitial H is found to change with the changes in structure. The effect of interstitial H is predicted to be complex and highly variable, providing some plausible explanations for experimental observations on the recrystallization of tungsten in presence of H-loaded plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

HP1-driven phase separation recapitulates the thermodynamics and kinetics of heterochromatin condensate formation

The spatial segregation of pericentromeric heterochromatin (PCH) into distinct, membrane-less nuclear compartments involves the binding of Heterochromatin Protein 1 (HP1) to H3K9me2/3-rich genomic regions. While HP1 exhibits liquid–liquid phase separation properties in vitro, its mechanistic impact on the structure and dynamics of PCH condensate formation in vivo remains largely unresolved. Here, using a minimal theoretical framework, we systematically investigate the mutual coupling between self-interacting HP1-like molecules and the chromatin polymer. We reveal that the specific affinity of HP1 for H3K9me2/3 loci facilitates coacervation in nucleo and promotes the formation of stable PCH condensates at HP1 levels far below the concentration required to observe phase separation in purified protein assays in vitro. These heterotypic HP1–chromatin interactions give rise to a strong dependence of the nucleoplasmic HP1 density on HP1-H3K9me2/3 stoichiometry, consistent with the thermodynamics of multicomponent phase separation. The dynamical cross talk between HP1 and the viscoelastic chromatin scaffold also leads to anomalously slow equilibration kinetics, which strongly depend on the genomic distribution of H3K9me2/3 domains and result in the coexistence of multiple long-lived, microphase-separated PCH compartments. The morphology of these complex coacervates is further found to be governed by the dynamic establishment of the underlying H3K9me2/3 landscape, which may drive their increasingly abnormal, aspherical shapes during cell development. These findings compare favorably to 4D microscopy measurements of HP1 condensate formation in live Drosophila embryos and suggest a general quantitative model of PCH formation based on the interplay between HP1-based phase separation and chromatin polymer mechanics.

3D genomics↗
NASA NTRS1995

Numerical simulation of heat and mass transport during space crystal growth with MEPHISTO

The MEPHISTO space experiments are collaborative United States and French investigations aimed at understanding the fundamentals of crystal growth. Microgravity experiments were conducted aboard the USMP-1 and -2 missions on STS-52 and 62 in October 1992 and March 1994 respectively. MEPHISTO is a French designed and built Bridgman type furnace which uses the Seebeck technique to monitor the solid/liquid interface temperature and Peltier pulsing to mark the location and shape of the solid/liquid interface. In this paper the Bridgman growth of Sn-Bi and Bi-Sn under terrestrial and microgravity conditions is modeled using the finite element code, FIDAP*. The numerical model considers fully coupled heat and mass transport, fluid motion and solid/liquid phase changes in the crystal growth process. The primary goals of this work are: to provide a quantitative study of the thermal buoyancy-induced convection in the melt for the two flight experiments; to compare the vertical and horizontal growth configurations and systematically evaluate the effects of various gravity levels on the solute segregation. Numerical results of the vertical and horizontal Bridgman growth configurations are presented.

Yao, Minwu↗
DOE OSTI2025

Phase-field modeling of radiation-induced composition redistribution: An application to additively manufactured austenitic Fe–Cr–Ni

Multicomponent alloys undergoing irradiation damage develop radiation-induced composition redistribution at point defect sinks such as grain boundaries (GBs) and dislocations. Such redistribution results in undesired changes to their mechanical behavior and corrosion resistance. Additively manufactured alloys proposed for future nuclear applications are expected to demonstrate a distinct response to irradiation owing to their unique microstructure with as-solidified dislocation density and chemical microsegregation. To capture the composition redistribution in such systems, we develop a mesoscale model with coupled evolution of atomic and point defect components in the presence of dislocation density, dislocation heterogeneity, and thermodynamic interactions at the GB. The model is parameterized for an FCC Fe–Cr–Ni alloy as a representative system for austenitic stainless steels, and simulations are performed in 1D and 2D as a function of irradiation temperature, dose, dislocation density, and grain size. Radiation-induced segregation (RIS) characterized by Cr depletion and Ni enrichment is predicted at both the GB and the dislocation cell wall, with RIS being lower in magnitude but wider at the cell wall. Strongly biased absorption of self-interstitials by dislocations is found to suppress Ni enrichment but slightly enhance Cr depletion under certain conditions. Thermodynamic segregation at the GB is predicted to be narrower and opposite in sign to RIS for both Cr and Ni. Importantly, non-monotonic segregation is found to occur when both thermodynamic and RIS mechanisms are considered, providing a novel physical interpretation of experimental observations. The model is expected to serve as a key tool in accelerated qualification of irradiated materials.

additively manufactured microstructure↗
DOE OSTI2020

Unraveling the Crystallization Kinetics of 2D Perovskites with Sandwich-Type Structure for High-Performance Photovoltaics

2D perovskite solar cells with high stability and high efficiency have attracted significant attention. A systematical static and dynamic structure investigation is carried out to show the details of 2D morphology evolution. A dual additive approach is used, where the synergy between an alkali metal cation and a polar solvent leads to high-quality 2D perovskite films with sandwich-type structures and vertical phase segregation. Such novel structure can induce high-quality 2D slab growth and reduce internal and surface defects, resulting in a high device efficiency of 16.48% with enhanced continuous illumination stability and improved moisture (55-60%) and thermal (85°C) tolerances. Transient absorption spectra reveal the carrier migration from low n to high n species with different kinetics. An [PbI 6 ] 4- octagon coalescence transformation mechanism coupled with metal and organic cations wrapped is proposed. By solvent vapor annealing, a recrystallization and reorientation of the 2D perovskite slabs occurs to form an ideal structure with improved device performance and stability.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Distinctive features of structural evolution and thermodynamic response in wide-bandgap semiconductors driven by intense electronic excitation

Radiation-tolerant material selection requires balancing lattice rigidity, defect dynamics, and electronic stability, as shown by covalent SiC outperforming ionic Ga 2 O 3 and GaN under extreme environments. Responding to intense electronic excitation, irradiation-driven phase segregation (β → δ/κ in Ga 2 O 3 ) and core–shell track (disordered structure in GaN), accompanied by elemental redistribution, contrastingly, exceptional radiation tolerance manifested by comparatively minimal lattice distortion (0.17 % strain variation) was demonstrated in SiC. These differential responses are primarily attributed to two fundamental mechanisms: (i) thermodynamic driving forces governing defect migration and phase separation, and (ii) the synergistic effects of robust covalent bonding composition coupled with efficient defect recombination processes. Here, the stronger electron–phonon (e-ph) coupling in Ga 2 O 3 (4.34 × 1018 W m −3 K −1 ) and GaN (3.55 × 10 18 W m −3 K −1 ) enhances lattice energy deposition, triggering thermal spikes (ΔT ≫ T m ) and structural transition behaviors, whereas weaker e-ph coupling in SiC (3.69 × 10 18 W m −3 K −1 ), relatively high thermodynamic parameters and efficient energy dissipation suppress thermal spikes to maintaining lattice integrity. The photoresponse degradation driven by enhanced radiative recombination is dominant in N-doped SiC, while V-doped systems achieve defect-mediated photoconduction optimization characterized by abrupt current transitions, matching fluorescence yield evolutions, and directly connecting defect engineering to optoelectronic performance.

Intense electronic excitation↗
NASA NTRS1982

Segregation effects during growth of pseudo-binary system with large liquidus-solidus separation

Results are reported for an experimental study of the seeded growth, of PbSnTe single crystals in a vertical Bridgman-Stockbarger (B-S) furnace. Profiles of axial and radial segregation of Sn are presented for crystal growth from melts with aspect ratios of 15 and 6.8; the profiles indicate intense convective mixing. A one-dimensional model of heat and mass transfer in an idealized B-S furnace with diffusion control is used to examine the importance of liquidus-solidus separation in determining growth-rate and composition transients in a pseudobinary system. It is shown that the coupling of heat and mass transfer in a pseudobinary system with a large liquidus-solidus separation causes the transient behavior in a nondilute system to differ markedly from such behavior in a dilute system and that PbSnTe crystals with a reasonable diameter can be grown under nearly convectionless conditions in a microgravity environment.

Bourret, E. D.↗