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777 records · Page 21

Minimum Heating Re-Entry Trajectories for Advanced Hypersonic Launch Vehicles

Optimal re-entry trajectories are generated for reusable launch vehicles which minimize: (1) the heat absorbed at the vehicle surface, (2) the lower surface temperature, and (3) the heat absorbed by the internal structure. The approach uses the energy state approximation technique and a finite control volume heat transfer code coupled to a flight path integration code. These trajectories are compared to the optimal re-entry trajectory minimizing the integrated convective heat rate to determine which trajectory produces the minimum internal structural temperatures for a given thermal protection system. Three different thermal protection systems are considered: tile, blanket, and metallic.

Robert Windhorst

Pressurized-Cell Experiment

Pressurized-cell detectors were developed and constructed at the Langley Research Center to obtain a direct measurement of the micrometeoroid puncture hazard to thin structural material. A total of 160 detectors were mounted around the periphery of the rocket motor used on the Explorer XIII satellite. (See fig. IX-1.) Material thicknesses of 0.001, 0.0015, 0.002, 0.0025, and 0.005 inch were used on the detectors. The exposed surface of the test material of each detector was 21.8 square inches and the total exposed surface of the 160 detectors was 24.2 square feet. The average weight of the detectors was 68 grams.

Micrometeoroid

High-Precision Shape Control of In-Space Deployable Large Membrane/Thin-Shell Reflectors

This innovation has been developed to improve the resolutions of future spacebased active and passive microwave antennas for earth-science remote sensing missions by maintaining surface figure precisions of large membrane/thin-shell reflectors during orbiting. The intention is for these sensing instruments to be deployable at orbit altitudes one or two orders of magnitude higher than Low Earth Orbit (LEO), but still being able to acquire measurements at spatial resolution and sensitivity similar to those of LEO. Because active and passive microwave remote sensors are able to penetrate through clouds to acquire vertical profile measurements of geophysical parameters, it is desirable to elevate them to the higher orbits to obtain orbital geometries that offer large spatial coverage and more frequent observations. This capability is essential for monitoring and for detailed understanding of the life cycles of natural hazards, such as hurricanes, tropical storms, flash floods, and tsunamis. Major components of this high-precision antenna-surface-control system include a membrane/thin shell reflector, a metrology sensor, a controller, actuators, and corresponding power amplifier and signal conditioning electronics (see figure). Actuators are attached to the back of the reflector to produce contraction/ expansion forces to adjust the shape of the thin-material reflector. The wavefront-sensing metrology system continuously measures the surface figure of the reflector, converts the surface figure to digital data and feeds the data to the controller. The controller determines the control parameters and generates commands to the actuator system. The flexible, piezoelectric polymer actuators are thus activated, providing the control forces needed to correct any distortions that exist in the reflector surface. Piezoelectric polymer actuators are very thin and flexible. They can be implemented on the back of the membrane/thin-shell reflector without introducing significant amounts of mass or stiffness to the reflector. They can be rolled up or folded to accommodate the packaging needed for launch. An analytical model of the system, which includes the membrane reflector, actuator, and controller has been developed to investigate the functionality of this control system on a 35-meter-diameter membrane reflector. The performance of this system under external disturbances such as in space thermal loads and W-error due to inflation has been investigated. A subscale breadboard has been developed, and the functionality of this control concept has been demonstrated by this breadboard.

Houfei Fang

Erosion of high-Z refractory coatings for helicon plasma source window

Proto-MPEX (Materials Plasma Exposure eXperiment), a linear plasma device (LPD), using a high power radio frequency (RF) (⩾100 kW, 13.56 MHz) helicon plasma source, has suffered RF sheath-induced window erosion. The sputtered impurities from the window surface transport toward the downstream target affecting plasma-material interaction studies. The rectified sheath voltage formed was high enough to cause window erosion by light ions due to its low-Z components (e.g. Si 3 N 4 and AlN). Hence, we are proposing impurity mitigation strategies, which involve the application of a Faraday screen to lower the rectified sheath voltage and the application of high-Z refractory coatings on the existing window plasma-facing surface. In this work, we report the erosion of two different coatings, i.e., tantalum oxide (Ta 2 O 5 ) and hafnium oxide (HfO 2 ) on a silicon nitride (Si 3 N 4 ) window material under conditions of low-energy deuterium (D) ion impact, well below the Ta 2 O 5 sputtering energy threshold (i.e. 250 eV). The test samples were RF-biased and exposed to a high D-ion fluence (∼10 26 m −2 ) in Plasma Interaction with Surface Component Experimental Station (PISCES-A) LPD. The experimentally measured sputtering yields of the high-Z refractory coatings below the sputtering energy threshold of Ta 2 O 5 indicate an increased erosion due to the plasma impurities, especially due to oxygen. Improving the vacuum level could reduce the oxygen impurities and increase the lifespan of the coated helicon window for plasma operation. Post-surface analysis indicates no preferential erosion of oxygen or enrichment of the high-Z surface component. This is likely due to an effective energy transfer from the impurity ion for sputtering of the high-Z component in the coating. With the reduced rectified sheath voltage at the window surface and improved vacuum conditions, the proposed high-Z refractory coatings offer a promising solution for reducing window erosion in future MPEX plasma operations at ORNL.

RF bias

Recrystallization, cracking, and erosion of dispersoid-strengthened tungsten materials during exposure to divertor plasmas

In this study, we investigated the effects of combined intense particle and heat flux exposure on advanced tungsten plasma-facing materials within the DIII-D fusion facility. Our test matrix included two types of dispersoid-strengthened tungsten (containing either 100 nm diameter TiO 2 or Ni particles), along with high-purity polycrystalline tungsten as a reference. This experiment relied on a sample geometry angled at 15° relative to the divertor surface, thereby allowing the surfaces to intercept steady-state perpendicular heat fluxes (q ⟂ ) ranging from 10.1 to 19.6 MW/m 2 . During each shot, the samples were exposed to 42 Hz edge-localized modes (ELMs), allowing us to test the material response to transient heating. We correlated the exposure conditions with extensive post-test surface composition analysis and microscopy to determine how the plasma modified each surface. The angled specimens closest to the strike point received the highest combined heat and particle flux and melted midway through the experiment. EBSD analysis revealed they were completely recrystallized throughout, with an average grain size >100 µm. On the other hand, the specimens that received a lower steady state heat flux survived with more superficial surface damage. Whereas the high-purity polycrystalline tungsten exhibited a higher surface roughness, the dispersoid-strengthened material exhibited more extensive shallow inter-granular cracking. In addition, the surface was depleted of dispersoids following plasma exposure, possibly because of evaporation and/or sputtering. The results described here provide insights into the performance of these materials in a fusion environment which can guide further optimization for use in long-pulse devices.

Kolasinski, Robert D. [Sandia National Laboratorie

X-Ray Polarization From the Atoll 4U 1735−44 Suggests a Low Inclination

X-ray polarimetry is a new tool capable of probing the geometry of accretion onto weakly magnetized neutron stars. Here we present the first X-ray spectro-polarimetric results from coordinated observations of the atoll source 4U 1735−44, conducted with the Imaging X-ray Polarimetry Explorer (IXPE), NICER, and NuSTAR . Over the 2–8 keV energy range, we obtained a marginal detection of polarization with the polarization degree of 1.4% ± 0.7% and polarization angle of −29◦ ± 14◦, corresponding to a 3σ upper limit on the polarization degree of 3.5%. The best-fit model to describe the spectrum comprises a thermal component associated with the accretion disk, a Comptonized black body component, and a relativistic reflection component. From the reflection model, we infer a disk inclination of ∼40◦. The spectroscopic and polarimetric properties of 4U 1735−44 are consistent with those observed in other atoll sources studied by IXPE, with its low polarization likely due to its low inclination

X-rays: binaries

Autonomous phototaxis of hydrogel swimmers

The design of synthetic soft matter capable of emulating the complex behaviors of living organisms, such as sensing and adapting to their environment, remains an important challenge in developing biomimetic materials. Functionalized hydrogels are ideal candidates for such materials since they are highly responsive to their environment and can be operated in water. In this work, we investigate a hybrid bonding hydrogel composed of peptide amphiphile supramolecular nanofibers covalently attached to a photoresponsive network, in which high-aspect-ratio ferromagnetic nanowires are aligned along the length of the sample, designed to swim under oscillating magnetic fields. This hybrid hydrogel swimmer can autonomously swim toward a light source by utilizing photoinduced interactions between supramolecular and covalent networks reminiscent of phototactic swimming in living systems. Using a combination of experimental techniques and a continuum model incorporating photochemistry, magnetoelasticity, and hydrodynamics, we explain the swimming mechanism and predict phototactic behavior. Our work highlights the potential role of hybrid bonding polymers, which leverage the interplay between supramolecular assemblies and covalent networks. We demonstrate how these polymers can be tailored to react dynamically to their environment, paving the way for developing intelligent and autonomous robotic systems.

Science & Technology - Other Topics

Dark matter and baryon asymmetry from monopole-axion interactions

We introduce a novel mechanism where the kinetic energy of a rotating axion can be dissipated by the interactions with dark magnetic monopoles. This mechanism leads to a framework where the QCD axion and dark monopoles account for the dark matter density, and the observed baryon asymmetry is generated through the rotating QCD axion via axiogenesis. The monopoles acquire masses from a nonzero axion field, and they can transition between different quantized dyonic levels in the presence of a rotating axion field. The axion kinetic energy is dissipated by the transition, and thus the axion abundance is depleted to the observed dark matter abundance. We predict that the axion decay constant should be below 10 9 GeV to explain the observed dark matter and baryon densities.

Axions and ALPs

Technology Assessment and Modelling of Three Terminal Tandem Solar Cells for In-Space Utilization

NASA seeks a sustained human presence on the lunar surface. High-efficiency and resilient energy systems are critical to supporting habitats, scientific outposts, and lunar surface operations. Photovoltaics have long been the backbone of space power systems, transitioning from silicon solar cells to multi-junction III-V solar cells, which now dominate state-of-the-art (SOA) technology. Multi-junction cells achieve high efficiency by layering semiconductors, each absorbing a specific portion of the solar spectrum. However, efficiency gains are increasingly constrained by device physics and manufacturing complexity. Additionally, higher-order junctions pose challenges for accurate modelling and performance characterization due to difficulties in replicating the AM0 spectrum.

solar cells

Fast Growth of Ga2O3 on Highly Offcut (100)-Oriented Substrates

Beta-Ga2O3 has emerged as a leading candidate for next-generation power electronics, radio frequency (RF) switches, and extreme environment electronics due to a wide band gap (4.6 - 4.9 eV), high dopability (approximately 40 meV activation energy for an isolated silicon donor), and melt growth characteristics resulting in commercially available 4-inch substrates and commercial demonstrations of 6-inch substrates by multiple techniques. The (100) surface of Ga2O3 is highly desirable from a device and epitaxy standpoint - bulk growth of (100) material is more scalable than (010), the surface is nearly lattice-matched to p-type partner NiO, and Al2O3 incorporates at higher concentrations without phase separation. More importantly, the impact ionization coefficients along the [100] direction are low, leading to the highest possible critical fields. This is advantageous compared to the current state of the art, (001), due to reduced surface defects and increased possible breakdown voltage. However, the epitaxial growth rate on (100) surfaces is less than 10% of other faces due to weak bonding and favorable desorption, and on-axis (100) growth easily forms twin domains. Recent demonstrations have shown growth rate improvements from 0.4 nm/min to 1.5 nm/min by growing on (100) wafers that are offcut 6 degrees in the -c direction. These films show step-flow growth from (20-1) step-edges and high electron mobility due to suppressed twins. Despite these exciting results, offcuts greater than 6 degrees have not been explored due to the waste associated with grinding and polishing large offcuts. In this talk we will discuss the molecular beam epitaxy (MBE) growth and properties of Beta-Ga2O3 grown on (100) substrates offcut in the -c direction up to 13.4 degrees. These large offcuts are enabled by edge-fed film-defined growth (EFG) where the offcut is grown into the surface by pulling the crystal through the EFG die with the seed crystal rotated by the desired offcut angle. We will demonstrate that 13.4 degrees offcut substrates still exhibit a terraced (100) surface, and that a >10x increase (>5 nm/min) in growth rate is achieved. As previously reported on lower offcuts, we observe reversal of substrate twin domains around the (001) direction at the substrate-epilayer interface. We will discuss electrical properties including record-low (by MBE) unintentional doping densities of < 5E15 cm-3 and critical breakdown field in Schottky barrier diodes comparable with state-of-the-art (001) Ga2O3 without edge termination.

36 MATERIALS SCIENCE

Flexible and Extensive Platinum Ion Gel Condensers for Programmable Catalysis

Catalytic condensers composed of ion gels separating a metal electrode from a platinum-on-carbon active layer were fabricated and characterized to achieve more powerful, high surface area dynamic heterogeneous catalyst surfaces. Ion gels comprised of poly(vinylidene difluoride)/1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide were spin coated as a 3.8 μm film on a Au surface, after which carbon sputtering of a 1.8 nm carbon film and electron-beam evaporation of 2 nm Pt clusters created an active surface exposed to reactant gases. Electronic characterization indicated that most charge condensed within the Pt nanoclusters upon application of a potential bias, with the condenser device achieving a capacitance of ∼20 μF/cm 2 at applied frequencies of up to 120 Hz. The maximum charge of ∼10 14 |e – | cm –2 was condensed under stable device conditions at 200 °C on catalytic films with ∼10 15 sites cm –2 . Grazing incidence infrared spectroscopy measured carbon monoxide adsorption isobars, indicating a change in the CO* binding energy of ∼19 kJ mol –1 over an applied potential bias of only 1.25 V. Condensers were also fabricated on flexible, large area Kapton substrates allowing stacked or tubular form factors that facilitate high volumetric active site densities, ultimately enabling a fast and powerful catalytic condenser that can be fabricated for programmable catalysis applications.

Catalysis

Polaron catastrophe within quantum acoustics

The quantum acoustic framework has recently emerged as a nonperturbative, coherent approach to electron–lattice interactions, uncovering rich physics often obscured by perturbative methods with incoherent scattering events. Here, we model the strongly coupled dynamics of electrons and acoustic lattice vibrations within this framework, representing lattice vibrations as coherent states and electrons as quantum wave packets, in a manner distinctively different from tight-binding or discrete hopping-based approaches. We derive and numerically implement electron backaction on the lattice, providing both visual and quantitative insights into electron wave packet evolution and the formation of acoustic polarons. We investigate polaron binding energies across varying material parameters and compute key observables—including mean square displacement, kinetic energy, potential energy, and vibrational energy—over time. Our findings reveal the conditions that favor polaron formation, which is enhanced by low temperatures, high deformation potential constants, slow sound velocities, and high effective masses. Additionally, we explore the impact of external electric and magnetic fields, showing that while polaron formation remains robust under moderate fields, it is weakly suppressed at higher field strengths. These results deepen our understanding of polaron dynamics and pave the way for future studies into nontrivial transport behavior in quantum materials.

Science & Technology - Other Topics

NASA Talks: Harsh Lunar Environments

NASA Talks - Exploration drives technology, and as NASA works toward sustained operations on the lunar surface for a permanent moonbase, it is critical to understand how the location drives what’s needed to accomplish these goals. This is especially important as we land on the lunar South Pole, which will be different and riskier than the previous Apollo landing sites. The thermal conditions will be much colder, the lighting environment is challenged with low sun angles, the regolith holds a charge in the plasma sheath, and the radiation is significantly higher than in low Earth orbit (LEO). Stephanie Sipila, Deputy Manager of Extravehicular Activity and Human Surface Mobility Program (EHP) Technology, Integration and Partnerships Office, provided knowledge and insight into the game-changing technologies NASA is exploring to mitigate these risks.

Stephanie Sipila

An Overview of Experiments and Modeling of Polysiloxane-Coated Thermal Protection Systems for Missions to Mars, Titan, and Beyond.

Phenolic Impregnated Carbon Ablator (PICA) gained heritage during the historic Stardust mission, where it successfully returned samples from a comet’s tail and has since been instrumental in delivering payloads to the surface of Mars [1-3]. Most recently, PICA enabled the safe return of samples collected from asteroid Bennu as part of the OSIRIS-REx mission. This rich legacy underscores PICA’s critical role in allowing NASA’s most ambitious exploration missions. However, the friable nature of its phenolic phase presents challenges during handling and pre-launch activities. To mitigate this issue, PICA is coated with a polysiloxane resin system, which serves to suppress particulate dispersion and thereby safeguard spacecraft components. A comprehensive understanding of the polysiloxane resin’s behavior is imperative, as it profoundly shapes the material response of PICA during atmospheric entry by influencing its thermal and oxidative stability. This influence extends to thermocouple plugs embedded within thermal protection systems. These plugs have demonstrated their significance in missions such as Mars Science Laboratory (MSL) and Mars 2020, where the MEDLI and MEDLI2 instrumentation suites delivered in-valuable insights into the performance of thermal protection systems during entry into the Martian atmosphere [4]. Looking ahead, missions such as Dragonfly, set to descend into Titan’s dense atmosphere, aim to leverage advanced sensor technologies to further refine our understanding of thermal protection response [5]. Moreover, thermocouple plugs play an essential role in validating cutting-edge material response models, such as those pioneered under NASA’s Entry Systems Modeling Project (ESM), designed, in-part, to predict the operational integrity of thermal protection systems under the extreme stresses of atmospheric entry. To achieve these modeling goals, ground-based experiments are crucial to provide the foundational data necessary for developing and refining these predictive tools. To this end, an extensive test campaign was conducted at the Hypersonic Materials Environmental Test System (HyMETS) to investigate the high-temperature behavior of the polysiloxane resin in an air environment [6]. These experiments revealed critical phenomena, including the formation of a silicon oxycarbide layer that enhances oxidation resistance, moderates surface temperatures, and alters in-depth thermal response. Building on these findings, subsequent tests were designed to simulate atmospheric entry conditions in reactive gases, such as CO2 and N2, to mimic the environments of Mars and Titan, respectively, as well as non-reactive gases representing the atmospheres of the Ice Giants (Neptune and Uranus). A heating rate dependent decomposition mechanism has been identified for the polysiloxane resin under oxidizing conditions (Fig. 1). In the initial stage, the resin and the underlying thermal protection system undergo pyrolysis, rapidly generating a thin amorphous silicon oxycarbide interwoven with carbonaceous char and residual fibers from PICA. During the second stage, the nascent oxide layer establishes a robust, oxidation-resistant thermal barrier coating, which significantly impedes heat transfer to the underlying carbonaceous char, resulting in a stagnation of the surface temperature. A key factor contributing to this thermal resistance is the low recombination efficiency of atomic oxygen (γ), which further diminishes the heat load on the material’s interior layers [7]. Moreover, as the surface temperature stagnates, the silicon oxycarbide phase separates into distinct regions of silica and free graphite. Ultimately, when the heat flux reaches a critical threshold, a third stage is triggered, leading to the breakdown of the coating through carbothermal reduction, exposing the underlying char layer. This exposure leads to a dramatic surface temperature spike, driven by highly exothermic reactions between atomic oxygen and the char layer, further accelerating material degradation. A detailed mass and heat transfer model of PICA coated with polysiloxane resin was implemented in the Porous material Analysis Toolbox based on OpenFOAM, PATO [8]. The initial stage was considered negligible in this model because the resin decomposition occurs rapidly within a thin surface layer. Instead, the coating was directly considered as an oxygen-resistant thermal barrier coating. For the second stage, the thin amorphous silicon oxycarbide was treated as a pure silica surface to simplify the thermochemical behavior. The model ac-counts for surface equilibrium processes using representative elements of the coating-environment system. For the third stage, specific boundary conditions were developed to estimate the onset and progression of the coating removal. Two-dimensional material response simulations were conducted to compare uncoated and coated PICA using boundary conditions calibrated with HyMETS data. Fig. 2 illustrates that the simulations closely align with experimental data, successfully reproducing measured temperature profiles. This work will include the latest advancements in the coating model, including the calibration of recombination of atomic oxygen at the surface during the second phase. These simulated results will be further validated against additional CO2 data points from HyMETS, reinforcing the models’ predictive capabilities. These mechanisms and their effects on thermal protection systems, including thermochemical behavior and thermocouple probe performance in extreme environments, provide crucial insights for optimizing spacecraft designs that safeguard scientific payload and ensure mission success in future planetary exploration endeavors.

Active Oxidation

Radiation-Conditioned Ti–hBN Coatings for Space Mechanisms: Bridging Tribology and Irradiation Effects from Laboratory to Low-Earth Orbit

The longevity of tribological components in extraterrestrial environments is challenged by abrasive regolith, extreme temperatures, and ionizing radiation. This study evaluates the performance of vacuum plasma sprayed (VPS) Ti-2vol.% hexagonal boron nitride (hBN) coatings applied to joint mechanisms such as rod and slot, ball and socket, and hinge assemblies, fabricated from Al6061 and Ti6Al4V for planetary structures. Coated and uncoated samples were tested under vacuum with lunar regolith simulant (JSC-1A), followed by environmental exposures including electron radiation and thermal cycling. Results show that coated samples consistently outperformed uncoated counterparts across all configurations. Wear depth in coated components was reduced by over 80%, as confirmed by 3D profilometry and surface imaging. SEM analysis revealed severe abrasion and localized plastic deformation in uncoated surfaces, while coated samples retained structural integrity due to synergy of hard protective phases formed during deposition and retained hBN providing solid lubrication in the sliding surface. Coated and exposed samples exhibited smoother actuation profiles and reduced friction, indicating a beneficial "conditioning" effect from environmental exposure. The coatings-maintained performance even on complex geometries with minimal delamination. These findings demonstrate the potential of VPS Ti-hBN coatings to extend the operational life of lunar mechanisms, bridging laboratory-scale tribology with flight-relevant mechanical applications.

tribology

Wave ripples formed in ancient, ice-free lakes in Gale crater, Mars

Symmetrical wave ripples identified with NASA’s Curiosity rover in ancient lake deposits at Gale crater provide a key paleoclimate constraint for early Mars: At the time of ripple formation, climate conditions must have supported ice-free liquid water on the surface of Mars. These features are the most definitive examples of wave ripples on another planet. The ripples occur in two stratigraphic intervals within the orbitally defined Layered Sulfate Unit: a thin but laterally extensive unit at the base of the Amapari member of the Mirador formation, and a sandstone lens within the Contigo member of the Mirador formation. In both locations, the ripples have an average wavelength of ~4.5 centimeters. Internal laminae and ripple morphology show an architecture common in wave-influenced environments where wind-generated surface gravity waves mobilize bottom sediment in oscillatory flows. Their presence suggests formation in a shallow-water (<2 meters) setting that was open to the atmosphere, which requires atmospheric conditions that allow stable surface water.

Science & Technology - Other Topics

Strong Thermoset Regolith UV-Curable Composite Technology (STRUCT) Overview

Future lunar surface missions require construction materials that can be manufactured in situ using lo-cal resources while operating under extreme environmental conditions. Many Lunar material demands can be solved solely with regolith by compacting or sintering. And yet past Lunar missions rely on polymeric materials, and sustained Lunar missions must reduce Earth-supplied polymers dependence. Dual-cure (Ultraviolet (UV) and thermal) polymer-regolith composites offer a promising pathway by leveraging solar UV radiation, moderate thermal in-put, and regolith. Mission mass limits, power availability and energy constraints on the lunar surface further motivate low-energy processing and curing strategies for surface construction materials. The Strong Thermoset Regolith UV-Curable Composite Technology (STRUCT) project has successfully synthesized and demonstrated dual-cure photopolymer resins derivable from in-situ resources [3]. Morphological, thermal, and mechanical characterization show that the newly formulated UV curable resin systems integrates well with lunar regolith simulants. Processing and chemistry changes, and computational analysis advanced the composite design. X-ray CT scanned and computational analysis demonstrate that resin, regolith and additives are well incorporated. The large fraction of regolith, 95% by mass, large char yield (82% mass), low thermal conductivity (0.26 W/m/K), confirm this material as a promising high-performance thermal and structural material.

thermal conductivity

The critical role of intrinsic defects and many-body interactions on the stability of MnBi2Te4

Intrinsic antisite defects pose a major challenge to understanding and predicting the exotic properties of the layered topological magnetic insulator MnBi2Te4 (MBT). In this work, we study the origin of the abundance of intrinsic defects in MBT, including many-body defect–defect interactions and many-body electronic correlations. Until now, ab initio methods have struggled to explain thermodynamic stability and properties influenced by defect behavior in MBT. We model native Mn–Bi antisite defects in MBT at finite temperatures using a cluster expansion that includes defect–defect interactions. To overcome the limitations of conventional density functional theory (DFT), we introduce a hybrid approach that incorporates high-accuracy quantum Monte Carlo (QMC) calculations, introducing missing correlations. This strategy allows for accurate estimation of defect energetics and finite-temperature properties. We compute the configurational free energy, defect concentration, and configurational heat capacity, revealing a second-order order–disorder phase transition near the experimental synthesis temperature. Our study provides the first theoretical insight into the thermodynamics of intrinsic defects in MBT. The negative free energy relative to pristine MBT at synthesis temperatures indicates that Mn–Bi antisite formation is thermodynamically spontaneous. We also present a broadly applicable general framework for correcting low-level theoretical theories using highly accurate many-body corrections from QMC.

Ghaffar, Abdul [ORNL] (ORCID:0000000241190168)