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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

The significant impact of aerosol vertical structure on lower atmosphere stability and its critical role in aerosol–planetary boundary layer (PBL) interactions

The aerosol–planetary boundary layer (PBL) interaction was proposed as an important mechanism to stabilize the atmosphere and exacerbate surface air pollution. Despite the tremendous progress made in understanding this process, its magnitude and significance still have large uncertainties and vary largely with aerosol distribution and meteorological conditions. In this study, we focus on the role of aerosol vertical distribution in thermodynamic stability and PBL development by jointly using micropulse lidar, sun photometer, and radiosonde measurements taken in Beijing. Despite the complexity of aerosol vertical distributions, cloud-free aerosol structures can be largely classified into three types: well-mixed, decreasing with height, and inverse structures. The aerosol–PBL relationship and diurnal cycles of the PBL height and PM 2.5 associated with these different aerosol vertical structures show distinct characteristics. The vertical distribution of aerosol radiative forcing differs drastically among the three types, with strong heating in the lower, middle, and upper PBL, respectively. Such a discrepancy in the heating rate affects the atmospheric buoyancy and stability differently in the three distinct aerosol structures. Absorbing aerosols have a weaker effect of stabilizing the lower atmosphere under the decreasing structure than under the inverse structure. As a result, the aerosol–PBL interaction can be strengthened by the inverse aerosol structure and can be potentially neutralized by the decreasing structure. Moreover, aerosols can both enhance and suppress PBL stability, leading to both positive and negative feedback loops. This study attempts to improve our understanding of the aerosol–PBL interaction, showing the importance of the observational constraint of aerosol vertical distribution for simulating this interaction and consequent feedbacks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Phase Synergy Enables Low‐Power Ferroelectric Switching in HfO 2 Epitaxial Films

HfO 2 -based ferroelectric materials have emerged as leading candidates for next-generation non-volatile memory technologies, owing to their nanoscale robust ferroelectricity and complementary metal–oxide–semiconductor (CMOS) compatibility. However, challenges and debates persist in advancing and comprehensively understanding their ferroelectric behavior. In particular, conventional approaches typically regard non-ferroelectric phases as detrimental and primarily focus on suppressing their formation, yet overlooking their potentially synergistic contributions—particularly those of the tetragonal (T) phase. Here, we unambiguously clarify the beneficial role of the T-phase and introduce a phase-boundary engineering strategy that deliberately harnesses it to enhance ferroelectricity in HfO 2 films. By stabilizing optimal coherent boundaries between ferroelectric orthorhombic (O) and T phases in epitaxial La-doped HfO 2 films, we achieve significant improvements in ferroelectric properties—doubling the remanent polarization (P r ∼ 30 µC/cm 2 ) and substantially reducing the coercive field (E c ∼ 3 MV/cm) by 30% compared to low-La doped samples without such boundaries. Atomic-scale electron microscopy reveals the structural nature of the atomically sharp, coherent O–T boundaries. Combined with deep-learning enhanced molecular dynamics simulations, our results unravel that these boundaries facilitate intermediate polarization states that lower the switching energy barrier. Consequently, phase coexistence shifts from an inherent drawback to a tunable design element, offering a broadly applicable route to ultra-low-power HfO 2 -based nanoelectronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Composite-dimensional topological codes with boundaries and defects

We introduce new algorithms and provide example constructions of stabilizer models for the gapped boundaries, domain walls, and 0D defects of Abelian composite-dimensional twisted quantum doubles. Using the physically intuitive concept of condensation, our algorithm explicitly describes how to construct the boundary and domain-wall stabilizers starting from the bulk model. This extends the utility of Pauli stabilizer models in describing nontranslationally invariant topological orders with gapped boundaries. To highlight this utility, we provide a series of examples, including a new family of quantum error-correcting codes where the double of ℤ4 is coupled to instances of the double semion (DS) phase. We discuss the codes' utility in the burgeoning area of quantum error correction with an emphasis on the interplay between deconfined anyons, logical operators, error rates, and decoding. We also augment our construction, built using algorithmic tools to describe the properties of explicit stabilizer layouts at the microscopic lattice level, with dimensional counting arguments and macroscopic-level constructions building on pants decompositions. The latter outlines how such codes' representation and design can be automated. Our results are validated by a series of error-correcting threshold calculations comparing our codes' performance with that of standard surface codes. To do so, we introduce a composite-dimensional belief-propagation decoder with ordered statistics that utilizes combination sweeps. Going beyond our worked-out examples, we expect our explicit step-by-step algorithms to pave the path for higher-dimensional codes to be discovered and implemented in near-future architectures that take advantage of various hardware platforms.

Mousa, Mohamad [Purdue University]↗
DOE OSTI2025

Simulated meteorological impacts of offshore wind turbines and sensitivity to the amount of added turbulence kinetic energy

Offshore wind energy projects are currently in development off the east coast of the United States and may influence the local meteorology of the region. Wind power production and other commercial uses in this area are related to atmospheric conditions, and so it is important to understand how future wind plants may change the local meteorology. In the absence of measurements of potential wind plant impacts on meteorology, simulations offer the next-best possible insight into wake effects on boundary layer height, temperature, fluxes, and wind speeds. However, simulation tools that capture these effects offer multiple options for representing the amount of turbine-added turbulence that may impact assessments of micrometeorological effects. To explore this sensitivity, we compare 1 year of simulations from the Weather Research and Forecasting (WRF) model with and without wind plants incorporated, focusing on the lease area south of Massachusetts and Rhode Island. The simulations with wind plants are repeated to include both the maximum and minimum amounts of added turbulence to provide bounds on the potential impacts. We assess changes in wind speeds, 2 m temperature, surface heat flux, turbulence kinetic energy (TKE), and boundary layer height during different stability classifications and ambient wind speeds over the entire year and compare results for the degree of added turbulence in the wind plant simulations. Because the wake behavior may be a function of boundary layer stability, in this paper, we also present a machine learning algorithm to quantify the area and distance of the wake generated by the wind plant. This analysis enables us to identify the relationship between wake extent and boundary layer height. We find that hub-height wind speed is reduced within and downwind of the wind plant, with the strongest impacts occurring during stable conditions and faster wind speeds in region 3 of the turbine power curve, although impacts lessen as wind speeds increase past 15 m s−1. In contrast, wind speeds near the surface decrease when no turbine-added turbulence is included but can increase for stably stratified conditions when 100 % of possible TKE is included in the simulations. TKE increases at hub height in the simulations with added TKE for all stability classes, suggesting that atmospheric stability does not immediately modify the TKE generated by turbines. Negligible changes in hub-height TKE manifest in the simulations without the added TKE. At the surface, TKE increases in the simulations with maximum added turbulence only for unstable conditions. In the no-added-turbulence simulations, surface TKE decreases slightly in neutral and unstable simulations. Differences in 2 m temperatures and surface heat fluxes are small but vary considerably with atmospheric stability and the amount of added TKE. Boundary layer heights increase within the wind plant when turbine-added turbulence is included and decrease slightly downwind during stable conditions. In contrast, with no added turbulence, the boundary layer height is in general reduced in stable conditions with wind speeds less than 15 m s −1 and slightly increased in neutral conditions. Finally, shallower upwind boundary layer heights tend to correlate with larger wake areas and distances, though other factors likely also play a role in determining the extent of the wind plant wake. These simulation-based results provide a bound for micrometeorological impacts of wind plant wakes: simulations that couple the atmosphere to the ocean may reduce these impacts, and we await observational verification.

17 WIND ENERGY↗
DOE OSTI2023

Thermodynamics of Light-Induced Nanoscale Polar Structures in Ferroelectric Superlattices

Here we study the thermodynamics of nanoscale polar structures in PbTiO 3 /SrTiO 3 ferroelectric superlattices induced by above-bandgap optical excitation using a phase-field model explicitly considering both structural and electronic processes. We demonstrate that the light-excited carriers provide the charge compensation of polarization bound charges and the lattice thermal energy, both of which are key to the thermodynamic stabilization of a previously observed supercrystal, a three dimensionally periodic nanostructure, within a window of substrate strains, while different mechanical and electrical boundary conditions can stabilize a number of other nanoscale polar structures by balancing the competing short-range exchange interactions responsible for the domain wall energy and longrange electrostatic and elastic interactions. The insights into the light-induced formation and richness of nanoscale structures from this work offer theoretical guidance for exploring and manipulating the thermodynamic stability of nanoscale polar structures employing a combination of thermal, mechanical, and electrical stimuli as well as light.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Observed Sensitivity of Low-Cloud Radiative Effects to Meteorological Perturbations over the Global Oceans

Understanding how marine low clouds and their radiative effects respond to changing meteorological conditions is crucial to constrain low-cloud feedbacks to greenhouse warming and internal climate variability. In this paper, we use observations to quantify the low-cloud radiative response to meteorological perturbations over the global oceans to shed light on physical processes governing low-cloud and planetary radiation budget variability in different climate regimes. We assess the independent effect of perturbations in sea surface temperature, estimated inversion strength, horizontal surface temperature advection, 700-hPa relative humidity, 700-hPa vertical velocity, and near-surface wind speed. Stronger inversions and stronger cold advection greatly enhance low-level cloudiness and planetary albedo in eastern ocean stratocumulus and midlatitude regimes. Warming of the sea surface drives pronounced reductions of eastern ocean stratocumulus cloud amount and optical depth, and hence reflectivity, but has a weaker and more variable impact on low clouds in the tropics and middle latitudes. By reducing entrainment drying, higher free-tropospheric relative humidity enhances low-level cloudiness. At low latitudes, where cold advection destabilizes the boundary layer, stronger winds enhance low-level cloudiness; by contrast, wind speed variations have weak influence at midlatitudes where warm advection frequently stabilizes the marine boundary layer, thus inhibiting vertical mixing. These observational constraints provide a framework for understanding and evaluating marine low-cloud feedbacks and their simulation by models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

High radiation tolerance of an ultrastrong nanostructured NiCoCr alloy with stable dispersed nanooxides and fine grain structure

The present paper reports the irradiation behavior of nanostructured NiCoCr medium entropy alloy enhanced by Y-Hf-O nanooxides and fine grains produced by powder metallurgy. Ion beam irradiation to a peak dose of 130 dpa at 580°C produced neither detectable void swelling nor irradiation-induced hardening, in contrast to significant void swelling and property degradation of single phase NiCoCr concentrated solid-solution alloy under the similar irradiation condition. The dispersed nanooxides and high density of grain boundaries act as defect sinks that effectively annihilate irradiation-induced interstitials and vacancies. Furthermore, high-density nanooxides maintain their crystalline structures and stabilize the grain boundaries during irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Grain boundary engineering for efficient and durable electrocatalysis

Grain boundaries in noble metal catalysts have been identified as critical sites for enhancing catalytic activity in electrochemical reactions such as the oxygen reduction reaction. However, conventional methods to modify grain boundary density often alter particle size, shape, and morphology, obscuring the specific role of grain boundaries in catalytic performance. This study addresses these challenges by employing gold nanoparticle assemblies to control grain boundary density through the manipulation of nanoparticle collision frequency during synthesis. We demonstrate a direct correlation between increased grain boundary density and enhanced two-electron oxygen reduction reaction activity, achieving a significant improvement in both specific and mass activity. Additionally, the gold nanoparticle assemblies with high grain boundary density exhibit remarkable electrochemical stability, attributed to boron segregation at the grain boundaries, which prevents structural degradation. This work provides a promising strategy for optimizing the activity, selectivity, and stability of noble metal catalysts through precise grain boundary engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Convection-Induced Compositional Patterning at Grain Boundaries in Irradiated Alloys

We consider the stability of precipitates formed at grain boundaries (GBs) by radiation-induced segregation in dilute alloys subjected to irradiation. Here, the effects of grain size and misorientation of symmetric-tilt GBs are quantified using phase field modeling. A novel regime is identified where, at long times, GBs are decorated by precipitate patterns that resist coarsening. Maps of the chemical Péclet number indicate that arrested coarsening takes place when solute advection dominates over thermal diffusion right up to the precipitate/matrix interface, preventing interfacial local equilibrium and overriding capillary effects. This contrasts with liquid-solid mixtures where convection always accelerates coarsening.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Diagnostics for multiple frequency heating and investigation of underlying processes

The development of new facilities routinely challenges ion source designers to build and operate sources that can achieve ever higher beam intensities and energies. As shown in this work, electron cyclotron resonance ion sources have proven to be extremely capable in meeting these challenges through the production of intense beams of medium and high-charge state ions. As performance boundaries are pushed, source stability becomes an issue as does the technology required to meet the challenge. Multiple frequency heating, the simultaneous use of two or more plasma heating frequencies, is a powerful tool in meeting the simultaneous need of intensity and stability. Relatively straightforward to utilize, the technique has been employed at numerous facilities to increase beam current and achievable charge state while also stabilizing the plasma. Its application has expanded the operational boundaries of existing and next generation sources, demonstrating that these devices have not yet achieved their full operational potential. To better understand the underlying physics, the diagnostics used to probe the source operational boundaries and the plasma properties have become increasingly sophisticated. In concert with detailed modeling, they are beginning to provide insight into the heating mechanism and, with that, the prospect of future advances.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Segregation of Al and its effect on coercivity in Nd-Fe-B

Doping a small amount of Al can effectively enhance coercivity in Nd-Fe-B magnets. Here we investigated the partitioning behavior of Al and its effect on coercivity in Nd-Fe-B using first principles DFT (density functional theory) calculation and micromagnetic simulation. The calculated substitution energies of Fe by Al are negative at the crystallographic sites of 4c and 8j 2 while they are positive values at the other sites in Nd 2 Fe 14 B (2:14:1), implying a small solubility of Al in 2:14:1. Further, Al prefers to segregate at grain boundary (GB) and stabilize the Nd-Fe-Al phase with a Nd 6 Fe 13 Si-type tetragonal structure (6:13:1). The formation of the antiferromagnetic or weak ferrimagnetic 6:13:1-like phase depletes Fe and reduces the amount of ferromagnetic Nd–Fe type grain boundary phase (GBP), which weakens the inter-grain magnetic interaction. Micromagnetic simulations indicate that the 6:13:1-like GBP increases the pinning field of magnetic domain wall at GB and suppresses the nucleation of reversal magnetic domain on the grain surface of 2:14:1 during demagnetization process. The formation of Al-rich shell on 2:14:1 grain surface can further moderately increase the domain pinning field at GB and the nucleation field of 2:14:1 grain. Developing novel processing method to tailor Al segregation and promote formation of 6:13:1-like phase at GB can be a promising approach to improve coercivity in Nd-Fe-B magnet.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Effect of Ice Number Concentration on the Evolution of Boundary Layer Clouds During Arctic Marine Cold‐Air Outbreaks

Abstract Marine cold‐air outbreaks (MCAOs) are crucial for Arctic Ocean heat loss, featuring convective cloud rolls that transition into convection cells downstream. Understanding factors controlling this transformation is the key for improving MCAO cloud representation in climate models. This study employs large‐eddy simulations to investigate how cloud ice number concentrations () affect cloud evolution using a case from the Cold‐Air Outbreaks in the Marine Boundary Layer Experiment (COMBLE) campaign. The simulations, performed in a Lagrangian framework following an air mass trajectory, are driven by ERA5 reanalysis data. Initially, all simulations produce similar cloud patterns, but higher leads to earlier breakup of cloud rolls. Between 4 and 10 hr, surface precipitation rates are similar across simulations, but precipitation initiates earlier, and the cloud‐base precipitation rates are higher when is higher. The stronger precipitation evaporation leads to increased stability of the boundary layer and reduced intensity of vertical mixing between the surface and cloud layer. An increased sink of cloud layer moisture via precipitation and decreased source through diminished vertical transport result in earlier cloud breakup in higher conditions. Simulations with different sea surface temperatures (SST) indicate that this cloud breakup mechanism remains valid for MCAOs of different strengths, although the cloud organization is more sensitive to SST changes in low environments. This work highlights the importance of accurate representations of ice processes in simulating MCAO clouds and suggests the need for observational constraints of ice nucleating particles and over the mixed‐phase cloud regimes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Thermally driven surface phase separation in intermetallic alloys

Intermetallic compounds are widely recognized for their high-temperature phase stability and resistance to composition and structural changes. However, we reveal athermally activated bulk-to-surface mass exchange mechanism that drives surface phase separation, resulting in the formation of surface precipitates with distinct composition andstructure from the bulk matrix. Using the archetypal β-NiAl system, we show that asymmetries in vacancy formation energies between Ni and Al atoms induce preferential Ni segregation to the surface, forming Ni-rich γ'-Ni 3 Al precipitates. By integrating in-situ electron microscopy, synchrotron X-ray absorption spectroscopy and first-principles computational modeling, we establish a direct mechanistic connection between bulk thermal defect dynamics, surface compositional evolution, and phase segregation behavior. This bulk-surface coupling mechanism can be a driver of surface phase separation in multicomponent alloys under thermal stress. In conclusion, these results refine the thermodynamic boundaries of intermetallic stability and provide insights into managingthe performance and durability of intermetallic alloys for demanding high-temperature applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Wellbore Stability and Mud Loss Management in Geothermal Drilling: Optimizing Mud Weight to Mitigate Tensile Wellbore Fracturing at The Geysers, California

As part of a U.S. Department of Energy (DOE) Geothermal Technologies Office-funded initiative, Geysers Power Company, LLC, a subsidiary of Calpine Corporation, has been working to enhance drilling performance at the world’s largest geothermal field, The Geysers, in northern California. In a recent drilling operation of the GDC-36 well, excessive mud losses were encountered, initially addressed through repeated but largely ineffective cement plugging. Ultimately, the most effective strategy was to drill blind through the loss zones, made feasible by the high rate of penetration (ROP) achieved with PDC bits, allowing significant progress before the mud tanks were depleted and water-sensitive argillic formation layers could collapse. In response to these challenges, the project team explored alternative methods to minimize downtime and risks associated with cement plugging and continuous mud loss and to contemplate the driving mechanisms for the losses. Wellbore imaging using Formation MicroImager (FMI) and Ultrasonic Borehole Imager (UBI) tools revealed longitudinal tensile fractures, which were attributed to mud weights exceeding the minimum circumferential stress resulting from the native stress field and formation pressure. This study examines the mud losses encountered and leverages wellbore imaging data to understand the mechanisms behind mud induced tensile fracturing in specific rock facies. Understanding fracture behavior across different lithologies is crucial, as fractures within the reservoir can enhance steam migration throughout the system. The reservoir at The Geysers lies within the Mesozoic Franciscan Assemblage, a tectonic mélange formed by subduction. It consists of metamorphosed turbidite sandstone (greywacke) and mudstone (argillite), oceanic upper crust (including greenstone and chert), and serpentinized ultramafic rocks - each exhibiting distinct geomechanical fracturing properties. The structural fabric of the Franciscan Assemblage was shaped by low-angle Mesozoic thrust faulting and later overprinted by sub-vertical strike-slip structures related to the Pacific-North American plate boundary. A wellbore stability model was developed using core measurements and logs to simulate fracturing scenarios during drilling under varying stress conditions. These simulations guided the development of an optimized mud weight management strategy that should enable adaptive adjustments during drilling, reducing the likelihood of tensile fracturing and mud losses, ultimately improving operational efficiency.

15 GEOTHERMAL ENERGY↗
DOE OSTI2023

Perspectives on Few-Body Cluster Structures in Exotic Nuclei

It is a fascinating phenomenon in nuclear physics that states with a pronounced few-body structure can emerge from the complex dynamics of many nucleons. Such halo or cluster states often appear near the boundaries of nuclear stability. As such, they are an important part of the experimental program beginning at the Facility for Rare Isotope Beams (FRIB). A concerted effort of theory and experiment is necessary both to analyze experiments involving effective few-body states, as well as to constrain and refine theories of the nuclear force in light of new data from these experiments. Here, as a contribution to exactly this effort, this paper compiles a collection of “perspectives” that emerged out of the Topical Program “Few-body cluster structures in exotic nuclei and their role in FRIB experiments” that was held at FRIB in August 2022 and brought together theorists and experimentalists working on this topic.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Improving creep resistance of Al-0.27Zr-0.08Sn (wt%) via cold swaging while maintaining high electrical conductivity

This study investigates the effect of mechanical cold work (0, 50, and 90% cross-sectional area reduction via swaging) on the creep properties of cast aluminum alloys with high electrical conductivity including high-purity Al (HP-Al), Al-0.15Zr (Al-Zr), and Al-0.27Zr-0.08Sn (Al-Zr-Sn, wt%). The Al-Zr alloy is strengthened by Zr in solid solution while the Al-Zr-Sn alloy is additionally strengthened by Al3Zr nanoprecipitates (8 nm diameter). After 90% cold swaging, the alloys exhibit grains elongated along the swaging direction with their widths ranging between 8 and 152 μm perpendicular to the swaging direction. Creep testing at 200 °C shows that the minimum creep rate of all 90% swaged alloys shows high sensitivity to stress, which can be modeled via a threshold stress σth. Increasing swaging magnitude from 0 to 50 to 90% in Al-Zr-Sn improves the creep resistance without reducing electrical conductivity. The formation of subgrains, increased dislocation density, and columnar grain structure in swaged alloys all enhance creep resistance. HP-Al swaged to 90% exhibits much lower creep resistance (σth = 18 MPa) due to subgrain coarsening and the absence of precipitates compared to Al-Zr (σth = 40 MPa) and Al-Zr-Sn (σth = 40 MPa), which maintain stable subgrain structures and benefit from solid solution strengthening and Al3Zr nanoprecipitates, respectively. Although Al3Zr precipitates are known to stabilize the deformed microstructure by pinning grain-boundaries, this work demonstrates that Zr in solid solution alone can effectively stabilize the deformed microstructure resulting in enhanced creep resistance. This effect of Zr solute on stabilizing grain boundaries for creep performance was not previously well-defined in the literature. Despite similar creep performances of Al-Zr and Al-Zr-Sn, the latter shows 70% higher room-temperature microhardness and slightly improved electrical conductivity (56%IACS (International Annealed Copper Standard) vs. 57%IACS, respectively). This work provides new insights into creep mechanisms of cold-worked Al–Zr alloys that will guide the design of heat-resistant Al conductors for high-demand applications.

Coello ramirez, Ismael [Northwestern University,]↗
DOE OSTI2025

Local Inversion Symmetry Breaking and Thermodynamic Evidence for Ferrimagnetism in Fe 3 GaTe 2

The layered compound Fe 3 GaTe 2 is attracting attention due to its high Curie temperature, low dimensionality, and the presence of topological spin textures above room temperature, making Fe 3 GaTe 2 a good candidate for applications in spintronics. Here, in this study, we show, through transmission electron microscopy (TEM) techniques, that Fe 3 GaTe 2 single crystals break local inversion symmetry while maintaining global inversion symmetry according to X-ray diffraction. Coupled to the observation of Néel skyrmions via Lorentz-TEM, our structural analysis provides a convincing explanation for their presence in centrosymmetric materials. Magnetization measurements as a function of the temperature displays a sharp first-order thermodynamic phase-transition leading to a reduction in the magnetic moment. This implies that the ground state of Fe 3 GaTe 2 is globally ferrimagnetic and not a glassy magnetic state composed of ferrimagnetic, and ferromagnetic domains as previously claimed. Neutron diffraction studies indicate that the ferromagnetic to ferrimagnetic transition upon reducing the external magnetic field is associated with a change in the magnetic configuration/coupling between Fe1 and Fe2 moments. We observe a clear correlation between the hysteresis observed in both the skyrmion density and the magnetization of Fe 3 GaTe 2 . This indicates that its topological spin textures are affected by the development of ferrimagnetism upon cooling. Observation, via magnetic force microscopy, of magnetic bubbles at the magnetic phase boundary suggests skyrmions stabilized by the competition among magnetic phases and distinct exchange interactions. Our study provides an explanation for the observation of Néel skyrmions in centrosymmetric systems, while exposing a correlation between the distinct magnetic phases of Fe 3 GaTe 2 and topological spin textures.

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

High pressure melt line of nickel using a generalized embedded atomic method potential

As the second most abundant metal in the Earth's core, nickel plays an important role in determining the structure and temperature of the Earth's core. Yet, the melt line of Ni at pressures corresponding to the Earth's core has not been explored in the literature. Many previous experimental and simulation efforts have reported the melting point of Ni at pressures below 100 GPa, but there exist large discrepancies, most of which have persisted due to various experimental and simulation bottlenecks in handling extreme pressure and temperature conditions. We adopted the generalized embedded atom method, which overcomes the limitations of existing interatomic potentials, to probe phase stability and phase boundaries of Ni at pressures between 50 and 500 GPa. Further, the potential was validated by comparing the cold curves, phonon dispersion curves, and enthalpies of fusion with ab initio density functional theory calculations. Our analysis shows that face centered cubic (FCC) is stable, and the hexagonal close packed (HCP) and body centered cubic (BCC) phases are metastable close to the melt line. Melting temperatures at different pressures were obtained from two-phase co-existence simulations and take the following functional form: $T$ m = $1969.23+19.15P-0.012P$ 2 . In contrast to iron, differences between the melting points of the stable and metastable phases of Ni are less than 250 K at 300 GPa, and the difference in melting points of the metastable BCC and HCP phases changes sign at 500 GPa, which implies that the phase transition mechanisms during solidification can be very complex.

36 MATERIALS SCIENCE↗