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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Listening for new physics with quantum acoustics

We present a novel application of a qubit-coupled phonon detector to search for new physics, e.g., ultralight dark matter (DM) and high-frequency gravitational waves. The detector, motivated by recent advances in quantum acoustics, is composed of superconducting transmon qubits coupled to high-overtone bulk acoustic resonators (ℎ⁡BARs) and operates in the GHz−10 GHz frequency range. New physics can excite 𝒪⁡(10 μ⁢eV) phonons within the ℎ⁡BAR, which are then converted to qubit excitations via a transducer. We detail the design, operation, backgrounds, and expected sensitivity of a prototype detector, as well as a next-generation detector optimized for new physics signals. We find that a future detector can complement current haloscope experiments in the search for both dark photon DM and high-frequency gravitational waves. Lastly, we comment on such a detector’s ability to operate as a 𝒪⁡(10 μ⁢eV) athermal phonon sensor for sub-GeV DM detection.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Motif magnetism and quantum many-body scars

In this work, we generally expect quantum systems to thermalize and satisfy the eigenstate thermalization hypothesis (ETH), which states that finite-energy-density eigenstates are thermal. However, some systems, such as many-body localized systems and systems with quantum many-body scars, violate ETH and have high-energy athermal eigenstates. In systems with scars, most eigenstates thermalize, but a few atypical scar states do not. Scar states can give rise to a periodic revival when time-evolving particular initial product states, which can be detected experimentally. Recently, a family of spin Hamiltonians was found with magnetically ordered three-colored eigenstates that are quantum many-body scars [Lee et al., Phys. Rev. B 101, 241111(R) (2020)]. These models can be realized in any lattice that can be tiled by triangles, such as the triangular or kagome lattices, and have been shown to have close connections to the physics of quantum spin liquids in the Heisenberg kagome antiferromagnet. In this paper, we introduce a generalized family of n-colored Hamiltonians with “spiral colored” eigenstates made from n-spin motifs such as polygons or polyhedra. We show how these models can be realized in many different lattice geometries and provide numerical evidence that they can exhibit quantum many-body scars with periodic revivals that can be observed by time-evolving simple product states. The simple structure of these Hamiltonians makes them promising candidates for future experimental studies of quantum many-body scars.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Factors influencing quantum evaporation of helium from polar semiconductors from first principles

While there is much indirect evidence for the existence of dark matter (DM), to date it has evaded detection. Current efforts focus on DM masses over ~GeV—to push the sensitivity of DM searches to lower masses, new DM targets and detection schemes are needed. In this work, we focus on the latter—a novel detection scheme recently proposed to detect 10–100 meV phonons in polar target materials. Previous work showed that well-motivated models of DM can interact with polar semiconductors to produce an athermal population of phonons. This new sensing scheme proposes that these phonons then facilitate quantum evaporation of 3 He from a van der Waals film deposited on the target material. However, a fundamental understanding of the underlying process is still unclear, with several uncertainties related to the precise rate of evaporation and how it can be controlled. In this work, we use ab initio density functional theory calculations to compare the adsorption energies of helium atoms on a polar target material, sodium iodide, to understand the underlying evaporation physics. We explore the role of surface termination, monolayer coverage, and elemental species on the rate of He evaporation from the target material. Using this, we discuss the optimal target features for He-evaporation experiments and their range of tunability through chemical and physical modifications such as applied field and surface termination.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Theory of capillary tension and interfacial dynamics of motility-induced phases

The statistical mechanics of equilibrium interfaces has been well-established for over a half century. In the past decade, a wealth of observations have made increasingly clear that a new perspective is required to describe interfaces arbitrarily far from equilibrium. In this work, beginning from microscopic particle dynamics that break time-reversal symmetry, we derive the linear interfacial dynamics of coexisting motility-induced phases. Doing so allows us to identify the athermal energy scale that excites interfacial fluctuations and the nonequilibrium surface tension that resists these excitations. Our theory identifies that, in contrast to equilibrium fluids, this active surface tension contains contributions arising from nonconservative forces which act to suppress interfacial fluctuations and, crucially, is distinct from the mechanical surface tension of Kirkwood and Buff. Here we find that the interfacial stiffness scales linearly with the intrinsic persistence length of the constituent active particle trajectories, in agreement with simulation data. We demonstrate that at wavelengths much larger than the persistence length, the interface obeys surface-area minimizing Boltzmann statistics with our derived nonequilibrium interfacial stiffness playing a role identical to that of equilibrium systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effect of interfacial structures on phonon transport across atomically precise Si/Al heterojunctions

Phonons are important carriers of energy and information in many cryogenic devices used for quantum information science and in fundamental physics experiments such as dark matter detectors. In these systems phonon behavior can be dominated by interfaces, hence there is increasing demand for a more detailed understanding of interfacial phonon transport in relevant material systems. Previous studies have focused on understanding thermal transport over the entire phonon spectrum at and above room temperature. At ultra-low temperatures, however, knowledge is missing regarding athermal phonon behavior due to the challenge in modeling the extreme conditions in micro-scale, heterogeneous cryogenic systems, as well as extracting single-phonon information from a large ensemble. In this work, we delineate interfacial phonon transport using a combination of classical molecular dynamics (MD) and phonon wave packet simulations, to illustrate the consistency and differences between the ensemble- and single-phonon dynamics. We consider three single-crystal Si surface reconstructions --- (1×1), (v3×v3) and (7×7) --- and model both experimentally observed Si(1×1)/Al interfaces and hypothesized Si(v3×v3)/Al and Si(7×7)/Al interfaces. The overall interfacial thermal conductance calculated from non-equilibrium MD shows that for the Si(1×1)/Al system, the presence of Al twin grain boundaries can hinder phonon transport and reduce thermal conductance by 2--12% relative to single-crystal Al; whereas the Si (v3×v3) and (7×7) reconstructions can enhance it by 6--19%. Normal mode decomposition reveals that both the increase and decrease in conductance are related to inelastic phonon scattering. Single-phonon wave packet simulations show results consistent with NEMD, while further suggesting that phonon polarization conversion is significant even when elastic transmission dominates, and that the interfacial structures have anisotropic impacts on atomic vibrations along different lattice directions. Our findings suggest alternative perspectives in achieving selective phonon transport through controlling interfacial structures of materials with atomically-precise fabrication techniques, and that the phonon wave packet formalism is a potentially powerful method for developing a detailed understanding of non-equilibrium phenomena in the low-temperature limit.

Lu, Zexi↗
DOE OSTI2022

Predicting the location of shear band initiation in a metallic glass

We report atomistic simulation results which indicate that the location of shear banding in a metallic glass (MG) can be ascertained with reasonably high accuracy solely from the undeformed static structure. Correlation is observed between the location of the initiation of shear bands in a simulated MG and the initial distribution of the density of fertile sites (DFS) for stress-driven shear transformations identified a priori based on a deep learning model devised in our recent work. In addition, we demonstrated that one can judge whether a glass is brittle or ductile solely based upon its initial DFS distribution. These validate that shear bands in MG arise from nonlinear instabilities and that the as-quenched glass structure contains inhomogeneities that influence these instabilities. In this study, we also reveal an important subtlety regarding the nondeterministic nature of athermal quasistatic shear simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Rise and fall of Mott insulating gaps in YNiO 3 paramagnets as a reflection of symmetry breaking and remaking

The YNiO 3 nickelate is a paradigm d-electron oxide that manifests the intriguing temperature-mediated sequence of three phases transitions from (i) magnetically ordered insulator to (ii) paramagnetic (PM) insulator and then to (iii) PM metal. Such phenomena raised the question of the nature of the association of magnetism and structural symmetry breaking with the appearance in (i) and (ii) and disappearance in (iii) of insulating band gaps. It is demonstrated here that first-principles mean-field–like density-functional theory (DFT), driven by molecular dynamics temperature evolution, can describe not only the origin of the magnetically long-range ordered insulating phase (i), but also the creation of an insulating paramagnet (ii) that lacks spin- long-range order, and of a metallic paramagnet (iii) as temperature rises. This approach provides the patterns of structural and magnetic symmetry breaking at different temperatures, in parallel with band gaps obtained when the evolving geometries are used as input to DFT electronic band-structure calculations. This disentangles the complex interplay among spin, charge, and orbital degrees of freedom. Analysis shows that the success in describing the rise and fall of the insulating band gaps along the phase transition sequence is enabled by allowing sufficient flexibility in describing diverse local structural and magnetic motifs as input to DFT. This entails the use of sufficiently large supercells that allow expressing structural disproportionation of octahedra, as well as a description of PM phases as a distribution of local magnetic moments (rather than using a single averaged moment). It appears that the historic dismissal of mean-field–like DFT as being unable to describe such Mott-like transitions was premature, as it was based on consideration of averaged crystallographic unit cells, a description that washes out local symmetry-breaking motifs. The magnetically ordered insulating YNiO 3 phase (i) and the PM insulating phase (ii) result in DFT from allowing symmetry breaking, evident already by considering the athermal internal energy. In contrast, the PM metallic phase (iii) is formed thermally by smearing out thus weakening symmetry breaking. Analysis of snapshots of the different forms of structural vs magnetic symmetry breaking shows that only the loss of the polymorphous distribution of magnetic moments existing in (ii) causes the fall of the band gap, resulting in the metallic state in (iii). Finally, the interesting conclusion is that such a description of the rise [in phases (i) and (ii)] and fall [in phase (iii)] of the insulating gap does not rely on the traditional Mott-like strong correlation understanding, but on breaking and remaking of magnetic and structural symmetries reflected in energy lowering.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Electromagnetic Properties of Aluminum-based Bilayers for Kinetic Inductance Detectors

The complex conductivity of a superconducting thin film is related to the quasiparticle density, which depends on the physical temperature and can also be modified by external pair breaking with photons and phonons. This relationship forms the underlying operating principle of Kinetic Inductance Detectors (KIDs), where the detection threshold is governed by the superconducting energy gap. We investigate the electromagnetic properties of thin-film aluminum that is proximitized with either a normal metal layer of copper or a superconducting layer with a lower T-C, such as iridium, in order to extend the operating range of KIDs. Using the Usadel equations along with the Nam expressions for complex conductivity, we calculate the density of states and the complex conductivity of the resulting bilayers to understand the dependence of the pair breaking threshold, surface impedance, and intrinsic quality factor of superconducting bilayers on the relative film thicknesses. The calculations and analyses provide theoretical insights in designing aluminum-based bilayer kinetic inductance detectors for detection of microwave photons and athermal phonons at the frequencies well below the pair breaking threshold of a pure aluminum film.

complex conductivity↗
DOE OSTI2025

ARC-DPA 1-MeV Neutron Fluence Equivalence Model for GaAs

Here, the legacy data used in the production of the American Society for Testing and Materials (ASTM) E722 standard for gallium arsenide (GaAs) were fit with the athermal recombination corrected-displacements per atom (ARC-DPA) model for the development of a novel 1-MeV neutron equivalent fluence metric. Improving on previous work, the coefficients for the ARC-DPA model were optimized using a conjugate gradient method, and the uncertainties in the observed damage in different benchmark neutron fields were sampled to quantify their contribution to the damage metric. The optimized parameters of −0.474 ± 0.03 for b arcdpa and 0.016 ± 0.002 for c arcdpa provided good agreement and indicated that the solution is not sensitive to the corresponding fluence uncertainties. Compared to the current 1-MeV neutron fluence equivalence standard for displacement damage in GaAs, our results indicate that for a thermal reactor neutron environment, displacement damage has been underestimated by around 25% and that the saturation value for the damage efficiency had been higher than previously modeled.

1-MeV equivalent fluence↗
DOE OSTI2022

Ultra-power-efficient heterogeneous III–V/Si MOSCAP (de-)interleavers for DWDM optical links

We discuss the design and demonstration of various III–V/Si asymmetric Mach–Zehnder interferometer (AMZI) and ring-assisted AMZI (de-)interleavers operating at O-band wavelengths with 65 GHz channel spacing. The wafer-bonded III–V/Si metal-oxide-semiconductor capacitor (MOSCAP) structure facilitates ultra-low-power phase tuning on a heterogeneous platform that allows for complete monolithic transceiver photonic integration. The second- and third-order MOSCAP AMZI (de-)interleavers exhibit cross-talk (XT) levels down to − 22 dB and − 32 dB with tuning powers of 83.0 nW and 53.0 nW, respectively. The one-, two-, and three-ring-assisted MOSCAP AMZI (de-)interleavers have XT levels down to − 27 dB, − 22 dB, and − 20 dB for tuning powers of 10.0 nW, 7220.0 nW, and 33.6 nW, respectively. The leakage current density is measured to be in the range of 1.6 – 27 μA / cm 2 . To the best of our knowledge, we have demonstrated for the first time, athermal III–V/Si MOSCAP (de-)interleavers with the lowest XT and reconfiguration power consumption on a silicon platform.

Cheung, Stanley (ORCID:0000000248860013)↗
DOE OSTI2021

Active Inner Veto for Improved SuperCDMS SNOLAB Dark Matter Search Sensitivity. Final Report

The goal of this project was to develop and study a new geometry of cryogenic detector that could act as an active veto surrounding a smaller, inner cryogenic detector. This drastically reduces the background event rates, enabling more effective rare event searches. An annular germanium detector was fabricated with athermal phonon sensors and successfully tested. A threshold of better than 10keV was desired; 4keV was demonstrated.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

A Massive, Position-Resolving, High-Energy-Resolution Detector for Non-Accelerator Cosmic and Intensity Frontier Particle Physics

We proposed to take the first steps in the development of a detector that promises energy resolution of tens of eV FWHM combined with robust nuclear-recoil discrimination and high fidelity, mm-precision position reconstruction for applications in non-accelerator particle physics at the Cosmic and Intensity Frontiers. The detector would obtain these excellent resolutions by sensing athermal phonons produced by particle interactions in crystalline, dielectric targets using a sensitive, highly multiplexable superconducting phonon sensor, the kinetic inductance detector (KID). This detector would be applicable to: the search for low-mass particle dark matter candidates with masses below 5~GeV via direct detection of scattering of dark matter particles with terrestrial nuclei; detection of coherent elastic neutrino-nucleus scattering to test for new physics such as a non-standard value of the weak nuclear charge, non-standard neutrino interactions (perhaps driven by a neutrino magnetic moment), or the existence of sterile neutrinos; and, searches for neutrinoless double-beta decay. During the funding period, we demonstrated scaling up of the detector concept from a 22-mm by 22-mm by 1-mm, 1-g prototype with 0.9~keV FWHM energy resolution to a 75-mm diameter by 1-mm, 9-g prototype while improving the inferred energy resolution to 0.7~keV~FWHM. In the process, we solved many problems associated with scaling device fabrication to large wafers and vastly reduced the fraction of the surface occupied by inactive but energy-absorbing metal. We also demonstrated a new technique that substantially simplifies the process of characterizing a new detector. These results provide a good foundation for future work scaling up the design to 4-mm thickness substrates and improving the resolution to reach 0.035~keV~FWHM, yielding a detector with compelling potential for the above applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Evaluation of Increased Peak Temperatures for Spent Fuel Cladding Performance during Dry Storage (Rev.1)

NUREG-2214, “Managing Aging Processes in Storage (MAPS) Report,” (2019) documents the technical basis for age-related degradation mechanisms on spent nuclear fuel assemblies during dry storage operations. The technical bases have been reviewed, and hoop cladding stress calculations were conducted using the Fuel Analysis under Steady-state and Transients (FAST) code at elevated normal condition temperatures of 425°C and 450°C, and at an off-normal and accident conditions temperature of 600°C. The NUREG-2214 conclusions are substantiated by the referenced literature. The calculations demonstrate that the aging mechanisms primarily driven by hoop stress such as hydride reorientation, delayed hydride cracking, thermal and athermal (low-temperature) creep, and localized mechanical overload are either not credible or do not compromise the fuel assembly’s performance for increased peak normal condition temperatures of 425°C or 450°C during the up to 60-year dry storage period. Other aging mechanisms considered are also not credible for compromising the fuel assembly’s performance during 60-year dry storage with a peak temperature of 400ºC as specified in ISG – 11 Rev. 3, and the same is indicated for the increased peak normal condition temperatures of 425°C or 450°C.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

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

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

36 MATERIALS SCIENCE↗
DOE OSTI2023

An asymptotic approach for the statistical thermodynamics of certain model systems

In classical statistical thermodynamics, calculating the configuration integral is both vital and elusive. Analytic relations for configuration integrals are desirable for modeling purposes, but it is typically impossible to obtain them. Certain systems become analytically tractable after replacing steep potential energies with harmonic potentials or athermal rigid constraints, but these approximations are often inadequate, especially when modeling the stretching of molecules. It is therefore necessary to develop a systematic approach to improve upon the approximations provided by these reference systems. Here, a general asymptotic approach is introduced, where the configuration integral for the full system is obtained in terms of that of the reference system and several corrections. This asymptotic approach is first demonstrated using the simple example of a classical three-dimensional oscillator. Next, the approach is applied to modeling the stretching of single polymer chains and to modeling thermally assisted crack growth, where results are verified with respect to numerical calculations. Overall, this asymptotic approach is a valid and effective tool for statistical thermodynamics in general.

Buche, Michael Robert↗
DOE OSTI2024

Research at UC Berkeley on the SPICE and HeRALD Dark Matter Experiments (Technical Report for DE-SC0022354)

The McKinsey and Pyle groups have taken on the responsibility to complete a number of critical tasks necessary for the successful completion of the TESSERACT project planning phase. In particular: 1) Transition Edge Sensor testing, characterization, and electromagnetic noise mitigation; 2) Design and testing of the athermal phonon detectors along with vibrational noise characterization and mitigation; 3) Testing and characterization of prototype detectors using silica, sapphire, gallium arsenide, and superfluid helium as detector materials. This grant supported efforts of graduate student Roger Romani toward these goals.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Analysis of Silver Release from Furnace-Tested TRISO Particles

High temperature testing of intact TRISO particles previously irradiated in the AGR-5/6/7 experiment was performed in the Furnace for Irradiated TRISO Testing (FITT) to directly confirm diffusive release of silver and europium from intact TRISO particles. Testing was conducted from 1,100–1,600°C for exposure times up to 100 h to directly confirm silver through layer release below safety testing temperatures. The FITT analysis showed highest levels of silver release at 1,300–1,400°C which confirms athermal release behaviors previous observed in step-wise and transient safety tests. Additionally, release was non-uniform with some particles releasing a majority of their inventory while others did not appear to release silver under identical testing conditions, which was consistent with historic observations. An assessment of the effective silver diffusion coefficient in the SiC layer was conducted and indicated maximum values in the 1,300–1,400°C range. The magnitude of the calculated diffusion coefficients also exceeded currently accepted diffusion coefficients. The release behavior of europium from intact particles was also analyzed in FITT for at 1,450–1,550°C for 500 h to 750 h. Direct confirmation of europium release below safety testing temperatures was confirmed absent contributions from matrix release. The analysis indicated europium release follows a general Arrhenius behavior and suggests general uniform release and indicates irradiation conditions influence observed release response. Calculated diffusion kinetics agree well with historic experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

NNL.Fe.qSNAP-ZBL.2024.1: A Fe Spectral Neighbor Analysis Potential for Radiation Damage Simulations

The NNL.Fe.qSNAP-ZBL.2024.1 machine-learned potential (MLP) has been generated to support the development of an elemental body-centered cubic (BCC) Fe athermal recombination corrected neutron damage model and simulations of primary recoil atom (PRA) cascades in BCC Fe. This MLP is a quadratic spectral neighbor analysis potential (qSNAP) hybridized with the universal Ziegler-Beirsack-Littmark (ZBL) potential at short-range and is named according to Naval Nuclear Laboratory MLP naming conventions (NNL.material-system.MLP-type.year.version). Training set calculations for Fe are presented along with the subsequent MLP fitting procedure. A key criterion of the fitting procedure is that ZBL describes the short-range interaction with minimal impact on the MLP. The MLP is compared to density functional theory (DFT) predicted properties relevant to radiation damage simulation, including threshold displacement energies, for validation. The NNL.Fe.qSNAP-ZBL.2024.1 potential is considered suitable for molecular dynamics (MD) simulations of radiation defects up to 800 K and PRA cascades in BCC Fe up to around 10 keV. The potential can additionally be used on a limited basis for recoils of 10–20 keV, within which range the emergence of structures outside the training set in cascade simulations may cause system instabilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗