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DOE OSTI2021

Local Lattice Deformation of Tellurene Grain Boundaries by Four-Dimensional Electron Microscopy

Two-dimensional (2D) tellurene is a promising competitor for the fabrication of ultrathin optoelectronic devices belonging to a new family of monoelemental 2D materials. Furthermore, the precise fabrication and characterization of tellurene and its lattice defects is of utmost importance to determine device reliability and predict functionality, yet it remains experimentally challenging. The rapid growth of the four-dimensional scanning transmission electron microscopy (4D-STEM) technique as well as postprocessing tools now allows for structural analysis with nanometer-scale resolution over a broad range of length scales. Here, we use 4D-STEM to reveal the three-dimensional (3D) atomic structure of the characteristic grain boundary in 2D tellurium formed through a new microwave-enabled chemical self-assembly. Strain and lattice parameter maps permit the reconstruction of the roughness of the grain boundary and suggest that its formation is promoted by a wedge of helical atomic chains along the [0001] crystallographic direction. The observation of wrinkles at the grain boundary is found to be the dominant relaxation mechanism. Insights into the formation mechanism are elucidated by mapping the lattice parameters as the first demonstration of local in-plane and out-of-plane unit cell variation in a nanometer-by-nanometer real-space array.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Anomalous Hall effect in conical helimagnetic crystals

Spin-spiral texture can substantially change charge transport properties in helimagnets. Here we find the anomalous Hall effect (AHE) exhibiting the dramatic behavior with respect to chemical potential μ in conical magnetic structures. The direct conductivity demonstrates kinks, and the anomalous Hall current exhibits minima and maxima changing the sign. We analytically derive the expression for energy bands and eigenstates in the most general case. Because of the conical potential, the energy bands are split into two nonparabolic bands where the lower band can have one- or two-minima shapes in the k z direction ($\hat{z}$ is a direction of the spiral axis). We prove that the origin of the anomalous Hall effect is not topological and is due to the interplay between the asymmetry of energy bands in the x and z directions and spin restrictions in the phase space due to the conical potential. We also investigate the dependence of transport properties on cone half- angle θ, and find that the effects are most pronounced at θ=π/2 (a helical state). Electric current is calculated using the Boltzmann equation where the relaxation is caused by electron-acoustic phonon interaction. The transition probability is found to be a 2×2 matrix with nonvanishing off-diagonal elements indicating the strong interband transitions. The origin of interband transitions is because of the nature of the conical potential where conduction electron spins interact with localized magnetic moments. To verify the proposed theory, we calculate the temperature dependence of resistivity for MnSi crystals and find the discontinuity at the phase transition between conical and paramagnetic phases. The calculations are in the excellent agreement with the experimental data. In addition, we predict the discontinuity behavior for the anomalous Hall resistivity at the phase transition where the resistivity exhibits the abrupt change at T=T C , (a) to zero if the relativistic effects for the conduction electrons are small or (b) to a nonzero value if Rashba/Dresselhaus effects are taken into account.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Tuning the band topology of GdSb by epitaxial strain

Rare-earth monopnictide (RE-V) semimetal crystals subjected to hydrostatic pressure have shown interesting trends in magnetoresistance, magnetic ordering, and superconductivity, with theory predicting pressure-induced band inversion. Yet, thus far, there have been no direct experimental reports of interchanged band order in RE-Vs due to strain. This work studies the evolution of band topology in biaxially strained GdSb(001) epitaxial films using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT). As biaxial strain is tuned from tensile to compressive strain, the gap between the hole and the electron bands dispersed along [001] decreases. The conduction and valence band shifts seen in DFT and ARPES measurements are explained by a tight-binding model that accounts for the orbital symmetry of each band. Finally, we discuss the effect of biaxial strain on carrier compensation and magnetic ordering temperature.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Systematic over-estimation of lattice thermal conductivity in materials with electrically-resistive grain boundaries

Reducing the thermal conductivity κ of a material via nano-structuring to create small grain sizes is one of the most common strategies to improve thermoelectric materials. In such polycrystalline materials heat carrying phonons are scattered at the grain boundaries, which directly improves the thermoelectric quality factor and ultimately the figure-of-merit zT. In some cases, however, such as in Mg 3 Sb 2 , SnSe, and Mg 2 Si an opposite trend is found where higher lattice thermal conductivity reported in small grain polycrystalline material than in large grain or single crystal materials. This unphysical result indicates a problem with the conventional use of the Wiedemann–Franz law. Here, we trace this problematic finding to the electrical resistance at the grain boundaries, which leads to an overestimation of the phonon or lattice contribution of the thermal conductivity κ L . In materials with significant grain boundary electrical resistance, the estimated electronic contribution to the thermal conductivity LσT is low because the measured electrical conductivity σ is low. However within the grain electrons may still be transporting more heat than the total conductivity suggests, leading to an overestimation of κ L if the conventional κ L = κ – LσT is used with the measured values of κ and σ. Here, the overestimation of κL in small-grain samples is shown to be pervasive across a broad range of thermoelectric materials, including Mg 3 Sb 2 , Mg 2 Si, PbTe, PbSe, SnSe, (Hf,Zr)CoSb, CoSb 3 , and Bi 2 Te 3 alloys, and a correction is necessary to properly understand and predict their charge and heat transport.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Metadynamics simulations reveal mechanisms of Na + and Ca 2+ transport in two open states of the channelrhodopsin chimera, C1C2

Cation conducting channelrhodopsins (ChRs) are a popular tool used in optogenetics to control the activity of excitable cells and tissues using light. ChRs with altered ion selectivity are in high demand for use in different cell types and for other specialized applications. However, a detailed mechanism of ion permeation in ChRs is not fully resolved. Here, we use complementary experimental and computational methods to uncover the mechanisms of cation transport and valence selectivity through the channelrhodopsin chimera, C1C2, in the high- and low-conducting open states. Electrophysiology measurements identified a single-residue substitution within the central gate, N297D, that increased Ca 2+ permeability vs. Na + by nearly two-fold at peak current, but less so at stationary current. We then developed molecular models of dimeric wild-type C1C2 and N297D mutant channels in both open states and calculated the PMF profiles for Na + and Ca 2+ permeation through each protein using well-tempered/multiple-walker metadynamics. Results of these studies agree well with experimental measurements and demonstrate that the pore entrance on the extracellular side differs from original predictions and is actually located in a gap between helices I and II. Cation transport occurs via a relay mechanism where cations are passed between flexible carboxylate sidechains lining the full length of the pore by sidechain swinging, like a monkey swinging on vines. In the mutant channel, residue D297 enhances Ca 2+ permeability by mediating the handoff between the central and cytosolic binding sites via direct coordination and sidechain swinging. We also found that altered cation binding affinities at both the extracellular entrance and central binding sites underly the distinct transport properties of the low-conducting open state. This work significantly advances our understanding of ion selectivity and permeation in cation channelrhodopsins and provides the insights needed for successful development of new ion-selective optogenetic tools.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Structural stability, elemental ordering, and transport properties of layered ScTaN 2

Ternary transition metal (TM) nitrides have gained significant attention in thin film research due to their promising properties for a broad range of applications. Particularly, some of the ternary TM nitrides have been predicted to adopt layered structures that make them interesting for thermoelectric conversion and quantum materials applications. Unfortunately, synthesis of TM ternary nitride films by physical vapor deposition often favors disordered 3D structures rather than the predicted 2D-like layered structure. In this study, we investigate the structural interplay in the Sc-Ta-N ternary system using a combinatorial approach. Combinatorial libraries S⁢c 𝑥 ⁢T⁢a 1−𝑥 ⁢N are synthesized following a two-step method: First, deposit film precursors by cosputtering and then process the resulting 3D-structured samples with rapid thermal annealing. Synchrotron grazing-incidence wide-angle x-ray scattering on films annealed at 1200 ⁢°⁢C for 20 min leads to the nucleation of ScTaN 2 layered structure (𝑃⁢6 3 /𝑚⁢𝑚⁢𝑐) near stoichiometry. We find that the layered structure can accommodate large off-stoichiometry in the Ta-rich region (𝑥 < 0.5), facilitated by the alloying with quasi-isostructural Ta 5 ⁢N 6 compound that exists on a composition tie line at 𝑥 = 0. While focusing on ScTaN 2 , we estimate the long-range order parameter in near-stoichiometric films to be 0.86, corresponding to a fraction of Sc/Ta antisites of 7%. Transport measurements on ScTaN 2 reveal a nearly temperature-independent high carrier density (10 21 c⁢m −3 ), suggesting a heavily doped semiconductor or semimetallic character, consistent with a small positive Seebeck coefficient of +19 µV/K. The carrier mobility at 2 K is relatively small (9.5c⁢m 2 V −1 s −1 ) and the residual-resistivity ratio is minor, suggesting that electrical conduction is dominated by defects or disorder. Measured magnetoresistance suggests possible weak antilocalization at 2 K. This paper highlights the interplay between ScTaN 2 and Ta 5 ⁢N 6 crystal structures in stabilizing layered materials, emphasizes the importance of cation order/disorder for potential tunable alloys, and suggests that ScTaN 2 is a promising platform for exploring electronic properties.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides (Final Report)

The overarching goal of this research program, as originally delineated in the proposal “Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides” was to develop a predictive, chemistry-driven understanding of the impact of the phonon behavior on thermal properties of bulk layered materials. At finite temperatures, atomic vibrations (phonons) strongly impact the thermodynamics, thermal and electrical transport, and phase-switching properties of functional materials. In particular, soft phonon modes and strongly anharmonic potentials can have spectacular consequences, including structural phase transitions (for example in ferroelectrics and phase-change memory materials), metal-insulator transitions, and extreme thermal resistance preventing heat propagation. Bulk materials with highly-anisotropic bonding may provide unique strategies to induce soft-phonon modes and lattice instabilities. Recently, increasingly detailed investigations of the lattice dynamics in layered materials have been made possible by the advent of first-principles phonon calculations and advanced characterization techniques based on neutron and X-ray scattering. However, due to the lack of studies in which composition and bonding character are systematically varied, there are still fundamental questions regarding the impacts of anisotropic bonding and anharmonicity on lattice stability and thermal transport. One of the major goals of this research program is therefore to address this gap by coherently tuning bonding anisotropy and anharmonicity across families of related compounds. Such approaches have revealed new strategies for exploiting structural anisotropy in quasi-1D and 2D bulk materials to obtain tailored functional properties. This project systematically explored the lattice dynamics, phase stability, and transport properties in bulk layered materials by using both composition and applied pressure to tune the degree of bonding anisotropy and anharmonicity. To accomplish this work, we combined i) single-crystal growth of key material systems with tunable anisotropy, ii) in-situ high-temperature/high-pressure characterization of structure and phonons to probe bonding anisotropy and anharmonicity, including state-of-the-art inelastic X-ray scattering (IXS) and inelastic neutron scattering (INS), and iii) first-principles simulations leveraging large-scale computing to identify the fundamental origins of the observed effects, by relating atomic structure and dynamics to electronic orbital interactions. Finally, we modeled and verified the impact of the phonon behavior on thermal transport to identify new strategies for a-priori design of thermal conductivity. Our integrated collaborative approach helped to systematically unravel the effects of anisotropy and bonding anharmonicity on phonon transport, thermodynamics, and thermal properties of complex anisotropic materials.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2022

Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides. Final Report

36 MATERIALS SCIENCE↗

DOE OSTI2024

Evaluation of GlassNet for physics-informed machine learning of glass stability and glass-forming ability

Glassy materials form the basis of many modern applications, including nuclear waste immobilization, touch-screen displays, and optical fibers, and also hold great potential for future medical and environmental applications. However, their structural complexity and large composition space make design and optimization challenging for certain applications. Of particular importance for glass processing and design is an estimate of a given composition's glass-forming ability (GFA). However, there remain many open questions regarding the underlying physical mechanisms of glass formation, especially in oxide glasses. It is apparent that a proxy for GFA would be highly useful in glass processing and design, but identifying such a surrogate property has proven itself to be difficult. While glass stability (GS) parameters have historically been used as a GFA surrogate, recent research has demonstrated that most of these parameters are not accurate predictors of the GFA of oxide glasses. Here, in this work, we explore the application of an open-source pre-trained neural network model, GlassNet, that can predict the characteristic temperatures necessary to compute GS with reasonable performance and assess the feasibility of using these physics-informed machine learning (PIML)-predicted GS parameters to estimate GFA. In doing so, we track the uncertainties at each step of the computation—from the original ML prediction errors to the compounding of errors during GS estimation, and finally to the final estimation of GFA. While GlassNet exhibits reasonable accuracy on all individual properties, we observe a large compounding of error in the combination of these individual predictions for the PIML prediction of GS, finding that random forest models offer similar accuracy to GlassNet. We also break down the performance of GlassNet on different glass families and find that the error in GS prediction is correlated with the error in crystallization peak temperature prediction. Lastly, we utilize this finding to assess the relationship between top-performing GS parameters and GFA for two ternary glass systems: sodium borosilicate and sodium iron phosphate glasses. We conclude that to obtain true ML predictive capability of GFA, significantly more data needs to be collected.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Predicting electrical conductivity in Cu/Nb composites: A combined model-experiment study

The generation of high magnetic fields requires materials with high electric conductivity and good strength properties. Cu/Nb composites are considered to be good candidates for this purpose. In this work, we aim to predict, from theory, the dependence of electric conductivity on the microstructure, most notably on the layer thickness and grain sizes. We also conducted experiments to calibrate and validate our simulations. Bimetal interfaces and grain boundaries are confirmed to have the largest impact on conductivity in this composite material. In this approach, a distribution of the layer thickness is accounted for in order to better model the experimentally observed microstructure. Because layer thicknesses below the mean free path of Cu significantly degrade the conductivity, an average layer thickness larger than expected may be needed to meet conductivity requirements in order to minimize these smaller layers in the distribution. We also investigate the effect of variations in volume fraction of Nb and temperature on the material’s conductivity.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Fractional Quantum Hall Effect in Weyl Semimetals

Weyl semimetal may be thought of as a gapless topological phase protected by the chiral anomaly, where the symmetries involved in the anomaly are the U(1) charge conservation and the crystal translational symmetry. The absence of a band gap in a weakly interacting Weyl semimetal is mandated by the electronic structure topology and is guaranteed as long as the symmetries and the anomaly are intact. The nontrivial topology also manifests in the Fermi arc surface states and topological response, in particular taking the form of an anomalous Hall effect in magnetic Weyl semimetals, whose magnitude is only determined by the location of the Weyl nodes in the Brillouin zone. In this work, we consider the situation when the interactions are not weak and ask whether it is possible to open a gap in a magnetic Weyl semimetal while preserving its nontrivial electronic structure topology along with the translational and the charge conservation symmetries. Surprisingly, the answer turns out to be yes. The resulting topologically ordered state provides a nontrivial realization of the fractional quantum Hall effect in three spatial dimensions in the absence of an external magnetic field, which cannot be viewed as a stack of two dimensional states. Our state contains loop excitations with nontrivial braiding statistics when linked with lattice dislocations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Polymorphous nature of cubic halide perovskites

Many common crystal structures can be described by a single (or very few) repeated structural motif (“monomorphous structures”) such as octahedron in cubic halide perovskites. Interestingly, recent accumulated evidence suggests that electronic structure calculations based on such macroscopically averaged monomorphous cubic ($\textit{Pm} – 3m$) halide perovskites obtained from x-ray diffraction, show intriguing deviations from experiment. These include systematically too small band gaps, dielectric constants dominated by the electronic, negative mixing enthalpy of alloys, and significant deviations from the measured pair distribution function. We show here that a minimization of the systems $\textit{T}$ = 0 internal energy via density functional theory reveals a distribution of different low-symmetry local motifs, including tilting, rotations, and B-atom displacements (“polymorphous networks”). This is found only if one allows for larger-than-minimal cell size that does not geometrically exclude low symmetry motifs. As the (super) cell size increases, the energy is lowered relative to the monomorphous cell, and stabilizes after ~32 formula units (≥160 atoms) are included. Being a result of nonthermal energy minimization in the internal energy without entropy, this correlated set of displacements must represent the intrinsic geometry preferred by the underlying chemical bonding (lone pair bonding), and as such has a different origin than the normal, dynamic thermal disorder modeled by molecular dynamics. Indeed, the polymorphous network, not the monomorphous ansatz, is the kernel structure from which high temperature thermal agitation develops. The emerging physical picture is that the polymorphous network has an average structure with high symmetry, yet the local structural motifs have low symmetries. In this work we find that, compared with monomorphous counterparts, the polymorphous networks have significantly lower predicted total energies, larger band gaps, and ionic dominated dielectric constants, and agree much more closely with the observed pair distribution functions. An analogous polymorphous situation is found in the paraelectric phase of a few cubic oxide perovskites where local polarization takes the role of local displacements in halide perovskites, and in the paramagnetic phases of a few 3 d oxides where the local spin configuration takes that role.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Fourier-like Thermal Relaxation of Nanoscale Explosive Hot Spots

Hot spots are local regions of high temperature that are widely considered to govern explosive initiation. Hot spot dynamics rests on a delicate balance between heat generation due to chemical reactions and heat loss through thermal conduction, making accurate determinations of the conductivity under extreme conditions a key component of predictive explosive models. We develop here an approach to directly determine the thermal transport properties of explosive hot spots with realistic initial structures through a combination of molecular dynamics (MD) and diffusive heat equation (HEq) modeling. Effective thermal conductivity values are determined by fitting HEq models to MD predictions of long timescale hot spot relaxation. The approach is applied to model hot spots in the molecular crystalline explosive 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) for a range of shock strengths and two limiting cases for impact orientation. Isotropic and anisotropic HEq models yield similar results, despite TATB exhibiting some of the largest and most anisotropic thermal conductivity values for explosive near normal conditions. The conductivity is found to be a strong function of density, which parametrically captures dependence on temperature, pressure, and material state. The associated root-mean-square errors of the fitted HEq models are approximately 5% of MD predicted final equilibrium temperatures. Here, the conductivity values determined here for TATB hot spots are considerably larger than those used in a prior hot spot criticality study, which may significantly impact predictions for critical hot spot sizes. The approach provides a convenient foundation for determining the effective thermal conductivity for hot spot problems in other explosives and directly yields information on reasonable approximations that might be taken in higher-level models for those materials.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Axion domain walls, small instantons, and non-invertible symmetry breaking

Non-invertible global symmetry often predicts degeneracy in axion potentials and carries important information about the global form of the gauge group. When these symmetries are spontaneously broken they can lead to the formation of stable axion domain wall networks which support topological degrees of freedom on their worldvolume. Such non-invertible symmetries can be broken by embedding into appropriate larger UV gauge groups where small instanton contributions lift the vacuum degeneracy, and provide a possible solution to the domain wall problem. We explain these ideas in simple illustrative examples and then apply them to the Standard Model, whose gauge algebra and matter content are consistent with several possible global structures. Each possible global structure leads to different selection rules on the axion couplings, and various UV completions of the Standard Model lead to more specific relations. As a proof of principle, we also present an example of a UV embedding of the Standard Model which can solve the axion domain wall problem. The formation and annihilation of the long-lived axion domain walls can lead to observables, such as gravitational wave signals. Observing such signals, in combination with the axion coupling measurements, can provide valuable insight into the global structure of the Standard Model, as well as its UV completion.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Multiphonon diffuse scattering in solids from first principles: Application to layered crystals and two-dimensional materials

Time-resolved diffuse scattering experiments have gained increasing attention due to their potential to reveal nonequilibrium dynamics of crystal lattice vibrations with full momentum resolution. Although progress has been made in interpreting experimental data on the basis of one-phonon scattering, understanding the role of individual phonons can be sometimes hindered by multiphonon excitations. In Ref. [M. Zacharias, H. Seiler, F. Caruso, D. Zahn, F. Giustino, P. C. Kelires, and R. Ernstorfer, Phys. Rev. Lett. 127, 207401 (2021)], we have introduced a rigorous approach for the calculation of the all-phonon inelastic scattering intensity of solids from first-principles. In the present work, we describe our implementation in detail and show that multiphonon interactions are captured efficiently by exploiting translational and time-reversal symmetries of the crystal. We demonstrate its predictive power by calculating the scattering patterns of monolayer molybdenum disulfide (MoS 2 ), bulk MoS 2 , and black phosphorus (bP), and we obtain excellent agreement with our measurements of thermal electron diffuse scattering. Remarkably, our results show that multiphonon excitations dominate in bP across multiple Brillouin zones, while in MoS 2 they play a less pronounced role. We expand our analysis for each system and examine the effect of individual atomic and interatomic vibrational motion on the diffuse scattering signals. We further demonstrate the high-throughput capability of our approach by reporting all-phonon scattering maps of two-dimensional MoSe 2 , WSe 2 , WS 2 , graphene, and CdI 2 , rationalizing in each case the effect of multiphonon processes. As a side point, we show that the special displacement method reproduces the thermally distorted configuration that generates precisely the all-phonon diffuse pattern. In conclusion, the present methodology opens the way for systematic calculations of the scattering intensity in crystals and the accurate interpretation of static and time-resolved inelastic scattering experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Detection of Hole Pockets in the Candidate Type-II Weyl Semimetal MoTe 2 from Shubnikov-de Haas Quantum Oscillations

We report the bulk electronic structure of T d -MoTe 2 features large hole Fermi pockets at the Brillouin zone center (Γ) and two electron Fermi surfaces along the Γ-X direction. However, the large hole pockets, whose existence has important implications for the Weyl physics of T d -MoTe 2 , has never been conclusively detected in quantum oscillations. This raises doubt about the realizability of Majorana states in T d -MoTe 2 , because these exotic states rely on the existence of Weyl points, which originated from the same band structure predicted by density functional theory (DFT). Here, we report an unambiguous detection of these elusive hole pockets via Shubnikov–de Haas (SdH) quantum oscillations. At ambient pressure, the quantum oscillation frequencies for these pockets are 988 and 1513 T, when the magnetic field is applied along the c axis. The quasiparticle effective masses m* associated with these frequencies are 1.50 and 2.77 m e , respectively, indicating the importance of Coulomb interactions in this system. We further measure the SdH oscillations under pressure. At 13 kbar, we detected a peak at 1798 T with m* = 2.86 m e . Relative to the oscillation data at a lower pressure, the amplitude of this peak experienced an enhancement, which can be attributed to the reduced curvature of the hole pockets under pressure. Combining our experimental data with DFT +U calculations, where U is the Hubbard parameter, our results shed light on why these important hole pockets have not been detected until now.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

MPEX AI Digital Twins

All magnetically confined plasma fusion power plant concepts (Tokamak, Spherical Tokamak, Stellarator, Mirror, ...) must exhaust the heat and plasma from the core confinement region to the material walls. The primary channel for this exhaust is through a plasma divertor which directs plasma along open magnetic field lines to a material target. The Material Plasma Exposure eXperiment (MPEX) illustrated in Figure 1, is a high-power, steady-state linear plasma device designed to produce the plasma material interaction (PMI) conditions of the divertor of future magnetic confinement fusion power plants: energy flux 20MW/m 2 , ion fluence 1031/m 2 , pulse duration 106 sec. These goals of plasma exposure in MPEX are well beyond those achieved in magnetic fusion experimental devices. Successfully achieving these high power steady state conditions for long pulses requires operational control of the heating and particle sources and the plasma flux to the walls and target. The MPEX AI Hot Spot Controller, proposed in this project, will help achieve the operational milestones of MPEX. The MPEX device will begin commissioning at the end of FY26. A smaller proto-MPEX was operated for 14,666 plasma discharges and will resume operation in September of 2025 as proto-MPEX-lite, with reduced capability, to test a new window for the Helicon plasma source. The proto-MPEX data has undergone surrogate modeling with machine learning methods (R. Archibald, 2022 IEEE International Conference on Big Data). This proto-MPEX data will be used to begin development of the AI digital twins described in this white paper. The scientific mission of MPEX is to qualify materials of different composition for use in the high energy and plasma flux conditions of a fusion power plant. The materials exposed in MPEX will in some cases be exposed to high neutron fluxes at other ORNL facilities to measure the changes to their PMI properties. The targets exposed in MPEX will be transported under vacuum to a Surface Analysis Station (SAS). The SAS will be equipped with the following diagnostics: Focused Ion Beam (FIB) for trench milling, 100-400 angstrom resolution scanning electron microscope (SEM), surface mapping x-ray spectrometer, high resolution camera, and a future upgrade to a laser induced breakdown spectroscopy quadruple mass spectrometer (LIBS-QMS). The MPEX experiments will generate diverse pre- and post-exposure measurement data of detailed material properties down to the crystal grain level in 3D for post-exposure assessment of PMI damage (e.g. cracking, melting, erosion and redeposition of the material). Physics models for the PMI, and how the material composition and manufacturing impact its performance under high energy plasma exposure, need to be validated with MPEX data to guide the selection of new candidate materials. Our vision for the MPEX AI Digital Twins project is to supply experimental and physics model simulation data to train Artificial Intelligence (AI) models for data processing, analysis, operational control, PMI and materials simulation to maximize the scientific output of the MPEX device. Ultimately, an AI digital twin of MPEX material assessment metrics for tested and synthetic material types with simulated PMI will be trained by the AI Modeling Teams on the experimental and physics simulation data submitted to the American Science Cloud by this project. A purely empirical search for the best material is inefficient given the finite number of samples that can be tested on MPEX. In order to expand the material properties database for training the MPEX Material Assessment AI Digital Twin, and to gain physics understanding of the PMI processes, physics models of the material properties and PMI processes are required. The physics simulations provide detailed simulation data, like impact angles for plasma ions, sputtering yields, transport of the ionized sputtered target material in the plasma, and redeposition locations. This simulation data expands the measurement data for deeper physics understanding. The experimental data is essential to validate the PMI and material structure simulation models. The validated models can then be used to generate new simulation data of MPEX material assessments for synthetic material compositions that have not been exposed in MPEX. These predictive simulations, plus the whole experimental dataset, will be used to train the MPEX Material Assessment AI Digital Twin allowing a rapid generative AI search for new materials with reduced PMI damage by interpolating the domain of the training set. These new optimum materials can be simulated with the physics codes and/or tested in MPEX. The ability of AI neural networks to interpolate multi-dimensional parameter spaces and generate virtual data is exploited for a more efficient search for optimum materials. The advent of the Transformational AI Models Consortium (TAIMC) is an opportunity to engage with state of the art private and public AI developers to achieve the goals of the AI digital twins and AI accelerated physics models proposed in this project. Our partners at ORNL from the Advance Scientific Computing Research (ASCR) organization will collaborate in accelerating the integrated plasma material interaction simulation framework. This simulation framework will provide a platform for generating simulation data across a range of physical fidelities, including hybrid methods that produce multi-fidelity results. This data will be leveraged for AI model development, both for generation of surrogates and the automation of simulation campaigns. A part of the research below will include collaborative efforts with the TAIMC to (i) adapt data storage approaches to ensure AI-readiness, (ii) provide a protypical exemplar to inform and exercise constructed workflows, and (iii) generate and share data, using the TAIMC unified AI data standard, for foundational models that will be trained from multiple sources across the DOE complex. We will also collaborate with the TAIMC, as well as the planned AI modeling teams, to develop approaches for reducing the cost of data generation. These include tailored multi-fidelity approaches as well as fine-tuning strategies to augment general, large-scale foundational models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Predicted Ferromagnetism in Discovered Co–Bi Binary Phases

Binary solid-state materials offer unique insight into how the interplay of factors such as stoichiometry and bonding interactions affects magnetism and electronic properties. In this work, we considered systems where a transition metal provides the spin moment and a heavy main group element bolsters strong spin–orbit coupling. Within this context, cobalt, a known component of permanent magnets, and bismuth, functionally the heaviest element stable to radioactive decay, form a compelling combination. The Co–Bi system has been previously shown to exhibit superconductivity in a phase recovered from high pressure. We expected the Co−Bi system could also be ferromagnetic, resulting in two sets of compounds within one chemical system, one superconducting and one ferromagnetic. Subsequently, we investigated the Co–Bi system through both experimental and theoretical approaches to discover new candidates for permanent magnets. Ab initio random structure searching calculations identified five new compounds with diverse structural motifs that may form at higher pressures than previously reported. Experimental high-pressure synthesis yielded four compounds: α-CoBi, α-CoBi 2 , β-CoBi, and β-CoBi 2 . Three of these phases, α-CoBi 2 , β-CoBi, and β-CoBi 2 , were consistent with the calculated structures, corresponding to a 60% success rate for our structure search and underscoring the strength of combining computation with experiment. Theory predicts β-CoBi and β-CoBi2 are ferromagnetic, with β-CoBi possessing larger magnetocrystalline anisotropy energy than familiar permanent magnets such as CoPt and Nd–Fe–B. These results suggest the Co–Bi system could be a platform for understanding the factors that underpin magnetism and, to an extent, superconductivity in a chemically simple binary system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗