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DOE OSTI2019

Stretchable and foldable electronic devices

Disclosed herein are stretchable, foldable and optionally printable, processes for making devices and devices such as semiconductors, electronic circuits and components thereof that are capable of providing good performance when stretched, compressed, flexed or otherwise deformed. Strain isolation layers provide good strain isolation to functional device layers. Multilayer devices are constructed to position a neutral mechanical surface coincident or proximate to a functional layer having a material that is susceptible to strain-induced failure. Neutral mechanical surfaces are positioned by one or more layers having a property that is spatially inhomogeneous, such as by patterning any of the layers of the multilayer device.

Rogers, John A.↗

DOE OSTI2020

Alkali resistant optical coatings for alkali lasers and methods of production thereof

In one embodiment, a method for forming an alkali resistant coating includes forming a first oxide material above a substrate and forming a second oxide material above the first oxide material to form a multilayer dielectric coating, wherein the second oxide material is on a side of the multilayer dielectric coating for contacting an alkali. In another embodiment, a method for forming an alkali resistant coating includes forming two or more alternating layers of high and low refractive index oxide materials above a substrate, wherein an innermost layer of the two or more alternating layers is on an alkali-contacting side of the alkali resistant coating, and wherein the innermost layer of the two or more alternating layers comprises at least one of: alumina, zirconia, and hafnia.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Curvature-mediated spin textures in magnetic multi-layered nanotubes

The scientific and technological exploration of artificially designed three-dimensional magnetic nanostructures opens the path to exciting novel physical phenomena, originating from the increased complexity in spin textures, topology, and frustration in three dimensions. Theory predicts that the equilibrium magnetic ground state of two-dimensional systems which reflects the competition between symmetric (Heisenberg) and antisymmetric (Dzyaloshinskii-Moriya interaction (DMI)) exchange interaction is significantly modified on curved surfaces when the radius of local curvature becomes comparable to fundamental magnetic length scales. Here, we present an experimental study of the spin texture in an 8 nm thin magnetic multilayer with growth-induced in-plane anisotropy and DMI deposited onto the curved surface of a 1.8 {\mu}m long non-magnetic carbon nanowire with a 67 nm radius. Using magnetic soft x-ray tomography the three-dimensional spin configuration in this nanotube was retrieved with about 30nm spatial resolution. The transition between two vortex configurations on the two ends of the nanotube with opposite circulation occurs through a domain wall that is aligned at an inclined angle relative to the wire axis. Three-dimensional micromagnetic simulations support the experimental observations and represent a visualization of the curvature-mediated DMI. They also allow a quantitative estimate of the DMI value for the magnetic multilayered nanotube.

Josten, Elisabeth↗

DOE OSTI2021

Exciton management in organic photovoltaic multi-donor energy cascades

Disclosed herein are organic photosensitive optoelectronic devices, such as organic photovoltaics, including a photoactive region, wherein the photoactive region contains an energy-cascading multilayer donor region. The energy-cascading multilayer donor region may drive exciton transfer from an anode to a dissociating interface while reducing exciton quenching, improving overlap with the solar spectrum, and minimizing polaron pair recombination, resulting in improved device performance.

Forrest, Stephen R.↗

DOE OSTI2023

Measurements of Magnetic Field Penetration of Materials for Superconducting Radiofrequency Cavities

Superconducting Radio Frequency (SRF) cavities used in particle accelerators are typically formed from or coated with superconducting materials. Currently high purity niobium is the material of choice for SRF cavities which have been optimized to operate near their theoretical field limits. This brings about the need for significant R&D efforts to develop next generation superconducting materials which could outperform Nb and keep up with the demands of new accelerator facilities. To achieve high quality factors and accelerating gradients, the cavity material should be able to remain in the superconducting Meissner state under high RF magnetic field without penetration of quantized magnetic vortices through the cavity wall. Therefore, the magnetic field at which vortices penetrate in a supercon- ductor is one of the key parameters of merit of SRF cavities. Techniques to measure the onset of magnetic field penetration on thin film samples need to be developed to mitigate the issues with the conventional magnetometry measurements which are strongly influenced by the film orientation and shape and edge effects. The applied magnetic field is also needed to be parallel to the one side of the superconductor to resemble the magnetic field profile at the surface of the SRF cavities operating at fundamental accelerating mode. In this work we report the development of an experimental setup called Magnetic Field Penetration (MFP) magnetometer to measure the field of full flux penetration through bulk, thin films and multilayered superconductors. Our system combines a small superconducting solenoid which can generate the magnetic field up to 500 mT at the sample surface and three Hall probes to detect the full flux penetration through the planner superconductor with 2 inch diameter. This setup was used to study alternative materials which could potentially outperform niobium, as well as SIS multilayer coatings on niobium.

Senevirathne, Iresha↗

DOE OSTI2017

Conceptual Design for a Short-Lived Low- and Intermediate-Level Waste Repository at the Al Tuwaitha Nuclear Center, Baghdad, Iraq - 17189

The European Commission under their Instrument for Nuclear Safety Cooperation (INSC) has initiated a project supporting Iraq's efforts for the safe disposal of short lived low- and intermediate-level radioactive waste (SL-LILW) arising from the decommissioning of Iraqi nuclear installations. The INSC project includes both the development of an initial conceptual level basic design and preliminary safety assessment (PSAR) report and the subsequent detailed engineering design and supporting intermediate safety assessment report (ISAR). The project is being executed by a Consortium led by NUKEM Technologies Engineering Services GmbH and joined by DBE Technology GmbH of Germany; JAVYS a.s. of Slovakia and MCM Environmental Services Ltd of the United Kingdom. The current paper focuses on the development of the conceptual level basic design. In previous decades Iraq had a significant nuclear program which encompassed ten nuclear sites spread out across the country. The largest site was located at the Al-Tuwaitha site near Baghdad where 18 nuclear facilities were located. The facilities suffered significant damage from bombing and subsequent looting during the first Gulf War in 1991. Currently, the Ministry of Science and Technology (MoST) is the radioactive waste management operator in Iraq and also the license holder for the ten Iraqi nuclear sites, all of them heavily damaged. Because of the ongoing security concerns in Iraq MoST has selected the Al Tuwaitha Nuclear Center as the preferred and best suited location for development of an SL-LILW repository. As an initial step in development of the conceptual design various repository design options for the site were examined and assessed. The assessment considered similar facilities that have been implemented internationally. At the conclusion of the assessment and in conjunction with the Iraqi Beneficiaries from MoST, a near-surface vault design was selected for the facility. The design of the facility relies on experience gained from existing low-level waste repositories at Centre de l'Aube in France and the El Cabril solid radioactive waste disposal facility in Spain as well as on more recent experience gained in the design of the Bulgaria National Disposal Facility (NDF) under construction near the Kozloduy Nuclear Power Plant. Similar to these reference designs, the concept for the Al Tuwaitha Disposal Facility (ATDF) will rely on a series of reinforced concrete vaults into which containerised waste will be placed. Each vault will consist of two chambers designed specifically to hold the waste. Central drainage points in each waste chamber will lead to an infiltration water collection system designed to detect any failures in the waste containment. Each disposal vault will be sealed after filling by installation of a reinforced concrete closure slab. Once all of the waste has been disposed of the site will be decommissioned and a multilayer protective cover will be installed over the sealed disposal vaults. The multilayer cover will act to further isolate the waste from the environment by limiting the access of water to the waste. Due in part to the presence of shallow groundwater at the site and to avoid potential damage to the facility by flooding from the nearby Tigris River the concept for the Al Tuwaitha Disposal Facility requires construction of the disposal vaults on a raised platform several meters above ground level. Construction of this platform will be integrated into the conceptual safety design and materials will be selected which further enhance the isolation function of the disposal system by hindering or delaying the release of radionuclides to the environment. The infiltration water collection system, which will be constructed in a specifically designed accessible gallery embedded and fully integrated into the platform, will provide access to inspection points located beneath each disposal chamber. The ATDF when completed will be a further demonstration of the adaptability of the disposal vault concept for use in isolating SL-LILW from the environment. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

High-data throughput reconfigurable computing platform

A reconfigurable computing platform includes a reconfigurable computing device, electro-optical transceiver, and first voltage converter disposed on a multilayer board. The electro-optical transceiver converts an optical signal at least one of to and from an electrical signal, and the electrical signal is operatively coupled to the reconfigurable computing device. The electro-optical transceiver is disposed in proximity to the reconfigurable computing device, and the first voltage converter is operatively coupled to a common voltage distributed around a periphery of the multilayer board. The first voltage converter converts the common voltage to a first operating voltage, and the first voltage converter is disposed in proximity to the reconfigurable computing device. The first operating voltage is provided to the reconfigurable computing device as a first power source. A reconfigurable computing system includes a plurality of reconfigurable computing platforms operatively coupled together using an optical signal. A corresponding method of providing a reconfigurable computing platform is also disclosed.

Tang, Shaochun↗

DOE OSTI2017

Effect of magnetic fields on spin glass dynamics

The effects of a magnetic field on spin glass dynamics are explored for a Cu 0.887 Mn 0.113 thin film of thickness L = 20 nm in a multilayer configuration. An experimental protocol removes uncertainties associated with the time dependence of the field-cooled magnetization M FC (t,T). Activated dynamics is exhibited after the spin glass correlation length ξ(t,T) has reached L, creating a quasiequilibrium state. Here, the activation energy depends upon the strength of the magnetic field H. The magnitude of the activation energy diminishes as H 2 , the coefficient of which is proportional to the number of correlated spins. A quantitative fit requires a “pancakelike” correlated region, associated with the T = 0 phase transition for a spin glass in D = 2 dimensions.

36 MATERIALS SCIENCE↗

NASA NTRS2016

Performance of ASTRO-H Hard X-Ray Telescope (HXT)

The Japanese X-ray Astronomy Satellite, Hitomi (ASTRO-H) carries hard X-ray imaging system, covering the energy band from 5 keV to 80 keV. The hard X-ray imaging system consists of two hard X-ray telescopes (HXT) and two hard X-ray imagers (HXI). The HXT employs tightly-nested, conically-approximated thin foil Wolter-I optics. The mirror surfaces of HXT were coated with PtC depth-graded multilayers. We carried out ground calibrations of HXTs at the synchrotron radiation facility SPring-8 BL20B2 in Japan, and found that total effective area of two HXTs was about 350 sq cm at 30 keV, and the half power diameter of HXT was about 1.9. After the launch of Hitomi, Hitomi observed several targets during the initial functional verification of the onboard instruments. The Hitomi software and calibration team (SCT) provided the Hitomis data of G21.5-0.9, a pulsar wind nebula, to the hardware team for the purpose of the instrument calibration. Through the analysis of the in-flight data, we have confirmed that the X-ray performance of HXTs in orbit was consistent with that estimated by the ground calibrations.

hard X-ray telescope↗

DOE OSTI2024

Analysis and Design for Sustainable Circularity of Barrier Films Used in Sheet Molding Composites Production

Sheet molding composites (SMC) are thermoset based molding compounds with a global market size of USD 2.1 billion in 2020. SMC is usually processed with multilayer barrier/carrier films to prevent emissions from volatile organic compounds (VOC). The plastic barriers are separated from SMC after the curing process and discarded. To illustrate the high consumption volume of SMC barrier/carrier films, Kohler Co., a company which uses SMC in their bath and showering product lines, alone generates over 1M lb/year of SMC barrier/carrier film waste. Therefore, high amount of SMC barrier/carrier film plastic waste creates a great opportunity for reusing, recycling, or valorization at its end of life. This can be achieved through transition from a linear to a circular supply chain design. However, this transition will not be feasible without overcoming the technical and economic barriers. This project aims to tackle this by making the film circular. Different end of life alternatives will be evaluated experimentally. The reusability of the film will be studied through applying different mechanical and solvent cleaning techniques. The operability concerns regarding the utilization of the cleaned film for long run operations will be addressed by thermally stitching the film. Pelletizing of the cleaned film will also be investigated as a viable technique for recycling or downcycling of the film as molded products. In addition to technical barriers, designing a sustainable circular supply chain for SMC carrier film products requires uncovering the collaboration opportunities between suppliers and users at different stages of the value chain to expand its use to other products. These opportunities will be investigated by finding companies willing to buy or treat the plastic film waste. Finally, the economic viability and environmental impacts of these circular design alternatives will be evaluated through techno-economic assessment (TEA) and life cycle analysis (LCA). Techno-economic and life cycle inventory data for various pathways will also be made available as one of the main outcomes of this project. Preliminary LCA results indicate that the current SMC film supply chain (base case) emits 5.81 tonne CO2 eq. and consumes 104 GJ energy per tonne of SMC film. It is estimated that alternative circular pathways result in 14-20% less CO2 emissions and 34-44% reduction in embodied energy. This project will develop a tool to analyze the circularity and sustainability of hundreds of combinations of alternatives in different life cycle stages. Users of this tool will be able to choose the best combination among these alternatives with respect to the selected economic, environmental and circularity objectives.

circular economy↗

DOE OSTI2017

Regulating Top-Surface Multilayer/Single-Crystal Graphene Growth by “Gettering” Carbon Diffusion at Backside of the Copper Foil

A unique strategy is reported to constrain the nucleation centers for multilayer graphene (MLG) and, later, single-crystal graphene domains by gettering carbon source on backside of the flat Cu foil, during chemical vapor deposition. Hitherto, for a flat Cu foil, the top-surface-based growth mechanism is emphasized, while overlooking the graphene on the backside. However, the systematic experimental findings indicate a strong correlation between the backside graphene and the nucleation centers on the top-surface, governed by the carbon diffusion through the bulk Cu. This understanding steers to devise a strategy to mitigate the carbon diffusion to the top-surface by using a carbon “getter” substrate, such as nickel, on the backside of the Cu foil. Depth profiling of the nickel substrate, along with the density functional theory calculations, verifies the gettering role of the nickel support. The implementation of the backside carbon gettering approach on single-crystal graphene growth results in lowering the nucleation density by two orders of magnitude. This enables the single-crystal domains to grow by 6 mm laterally on the untreated Cu foil. Finally, the growth of large-area polycrystalline single layer graphene, free of unwanted MLG domains, with significantly improved field-effect mobility of ≈6800 cm 2 V -1 s -1 is demonstrated.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Design of 3D Oxide–Metal Hybrid Metamaterial for Tailorable Light–Matter Interactions in Visible and Near-Infrared Region

Dielectric–metallic hybrid metamaterials exhibit extraordinary optical properties due to the light–matter interactions at the dielectric–metallic interfaces. The ability in precision control of the light–matter interactions in nanoscale is key to tailor the optical properties of hybrid metamaterials. In this work, a complex 3D framework of multilayered self-assembled BaTiO 3 (BTO)-Au hybrid thin films is demonstrated with such precision control of the light–matter interaction in nanoscale. Here, unique “bamboo-like” Au nanostructures are formed via the bilayer and trilayer stacking of BTO-Au hybrid layers with interlayers of SrTiO 3 , CeO 2 , or MgO. Different film strain states introduced by the three interlayers result in variable diameter and density of Au nanopillars. Both simulated and experimental optical data demonstrate the localized surface plasmon resonance change and hyperbolic dispersion wavelength shift in visible to near-infrared because of the effective tuning of the Au nanopillar aspect ratio and free electron density. The highly tunable optical properties along with the ferroelectric behavior and thermal robustness of the 3D hybrid film enable it to be a great candidate for multifunctional applications. This study demonstrates a unique 3D approach for precision optical property tuning and combined functionalities in oxide–metal metamaterial systems toward future integrated photonic and electronic devices.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Accurate and efficient interatomic potentials are essential for molecular dynamics (MD) simulations of radiation damage, gas diffusion, and phase stability in complex ceramics such as LiAlO 2 , especially under extreme conditions relevant to tritium production. Here, we evaluate the performance of six machine-learned interatomic potentials (MLIPs), moment tensor potential (MTP), Gaussian approximation potential, deep potential (DeePMD), atomic cluster expansion (ACE), message-passing ACE (multilayer atomic cluster expansion (MACE) pretrained) and MACE (trained from-scratch), all trained on the same density functional theory dataset with inclusion of tritium. The MLIPs are benchmarked against traditional Buckingham and ReaxFF potentials in terms of energy accuracy, density predictions, thermal equilibration behavior, threshold displacement energy (E d ), tritium diffusivity, and computational cost. Among the models, MTP shows the best overall balance between efficiency and accuracy, with low force and energy errors and realistic E d values for Li and Al. The ACE and MACE (pretrained and trained from scratch) models exhibit high E d (>200 eV) and unphysical pair interactions. DeePMD underestimates Ed due to overly repulsive behavior even at equilibrium distances. All models over-estimate tritium diffusion but the pretrained MACE model behaves well during tritium-diffusion simulations up to 500 K, maintaining diffusivities in the physically consistent 10 −11 m 2 /s range. Finally, we quantify the computational cost of each potential in large-scale atomic/molecular massively parallel simulator, finding that only MTP is more efficient than traditional empirical potentials, while others are significantly more expensive. These findings explain the trade-offs between accuracy and computational cost in MLIP development and provide essential guidance for use in high-throughput radiation damage and gas diffusion simulations in nuclear ceramics.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2018

Regional surname affinity: A spatial network approach

Abstract Objective We investigate surname affinities among areas of modern‐day China, by constructing a spatial network, and making community detection. It reports a geographical genealogy of the Chinese population that is result of population origins, historical migrations, and societal evolutions. Materials and methods We acquire data from the census records supplied by China's National Citizen Identity Information System, including the surname and regional information of 1.28 billion registered Chinese citizens. We propose a multilayer minimum spanning tree (MMST) to construct a spatial network based on the matrix of isonymic distances, which is often used to characterize the dissimilarity of surname structure among areas. We use the fast unfolding algorithm to detect network communities. Results We obtain a 10‐layer MMST network of 362 prefecture nodes and 3,610 edges derived from the matrix of the Euclidean distances among these areas. These prefectures are divided into eight groups in the spatial network via community detection. We measure the partition by comparing the inter‐distances and intra‐distances of the communities and obtain meaningful regional ethnicity classification. Discussion The visualization of the resulting communities on the map indicates that the prefectures in the same community are usually geographically adjacent. The formation of this partition is influenced by geographical factors, historic migrations, trade and economic factors, as well as isolation of culture and language. The MMST algorithm proves to be effective in geo‐genealogy and ethnicity classification for it retains essential information about surname affinity and highlights the geographical consanguinity of the population.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Estimation of the Surface Fluxes for Heat and Momentum in Unstable Conditions with Machine Learning and Similarity Approaches for the LAFE Data Set

Abstract Measurements of three flux towers operated during the land atmosphere feedback experiment (LAFE) are used to investigate relationships between surface fluxes and variables of the land–atmosphere system. We study these relations by means of two machine learning (ML) techniques: multilayer perceptrons (MLP) and extreme gradient boosting (XGB). We compare their flux derivation performance with Monin–Obukhov similarity theory (MOST) and a similarity relationship using the bulk Richardson number (BRN). The ML approaches outperform MOST and BRN. Best agreement with the observations is achieved for the friction velocity. For the sensible heat flux and even more so for the latent heat flux, MOST and BRN deviate from the observations while MLP and XGB yield more accurate predictions. Using MOST and BRN for latent heat flux, the root mean square errors (RMSE) are 107 Wm $$^{-2}$$ - 2 and 121 Wm $$^{-2}$$ - 2 , respectively, as well as the intercepts of the regression lines are $$\approx 110$$ ≈ 110 Wm $$^{-2}$$ - 2 . For the ML methods, the RMSEs reduce to 31 Wm $$^{-2}$$ - 2 for MLP and 33 Wm $$^{-2}$$ - 2 for XGB as well as the intercepts to just 4 Wm $$^{-2}$$ - 2 for MLP and $$-1$$ - 1 Wm $$^{-2}$$ - 2 for XGB with slopes of the regression lines close to 1, respectively. These results indicate significant deficiencies of MOST and BRN, particularly for the derivation of the latent heat flux. In fact, in contrast to the established theories, feature importance weighting demonstrates that the ML methods base their improved derivations on net radiation, the incoming and outgoing shortwave radiations, the air temperature gradient, and the available water contents, but not on the water vapor gradient. The results imply that further studies of surface fluxes and other turbulent variables with ML techniques provide great promise for deriving advanced flux parameterizations and their implementation in land–atmosphere system models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Single molecule characterization of anomalous transport in a thin, anisotropic film

Here, the diffusion of small, charged molecules incorporated in an anisotropic polyelectrolyte multilayers (PEMs) was tracked in three dimensions by combining single-molecule fluorescence localization (to characterize lateral diffusion) with Förster resonance energy transfer (FRET) between diffusing molecules and the supporting surface (to measure diffusion in the surface-normal direction). Analysis of the surface-normal diffusion required model-based statistical analysis to account for the inherently noisy FRET signal. Combining these distinct single-molecule methods, which are inherently sensitive to different length scales, permitted simultaneous characterization of severely anisotropic diffusion, which was more than three orders of magnitude slower in the surface-normal direction. We hypothesize that the anomalously slow surface-normal diffusion was related to the periodic distribution of charge in the PEM, which created electrostatic barriers. The motion was strongly subdiffusive, with anomalous temporal scaling exponents in lateral and normal directions, suggesting a connection to the transient, random fractal conformation of polymer chains in the film’s matrix.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Refractory-based thermal energy storage for industrial process heat: one-dimensional modeling, control, and optimization

The variable and weather-dependent output of wind and solar power plants present a substantial challenge for planning and operating electricity-systems, particularly in the absence of cost-effective and dispatchable energy storage technologies. This study investigates a high-temperature, electrically heated, refractory-based thermal energy storage (RTES) system that stores electrical energy as sensible heat in dense ceramic bricks over the 950–1800 °C range. The stored heat can be discharged as a controlled hot-gas stream for industrial heating, fuel substitution in high-temperature processes, or electricity generation. The main novelty is a comprehensive modelling, control, mapping, and optimization framework that integrates one-dimensional transient gas–solid heat transfer, fan-assisted discharge, bypass-flow regulation, reheating logic, fan-power evaluation, insulation-loss assessment, and genetic-algorithm-based design optimization. The model uses feedback from outlet temperature and delivered power to regulate discharge, while a two-stage genetic algorithm optimizes brick-channel geometry, gas-flow operation, and multilayer insulation thicknesses. Storage capacities below 50 MWh and discharge powers of 5–30 MW are analyzed to evaluate hold time, thermal delivery, fan-power penalty, heat loss, state-of-charge evolution, and indicative capital cost. Results demonstrate that optimized and well-insulated refractory-based thermal energy storage units can provide stable, efficient, and repeatable heat delivery over multiple discharge cycles. The generated performance and cost maps support modular refractory thermal energy storage as a practical option for large-scale integration of wind and solar generation and for high-temperature industrial process heat.

25 ENERGY STORAGE↗

DOE OSTI2026

From atomistic models to machine learning: Predictive design of nanocarbons under extreme conditions

The formation of technologically valuable nanocarbon structures under extreme conditions, such as those produced during high-explosive detonations, remains poorly understood but holds significant potential for the development of controlled synthesis pathways. While detonation shockwaves provide the high-pressure, high-temperature environment required for nanodiamond formation, subsequent cooling and decompression dictate whether the diamond phase is preserved or transformed into other nanocarbon structures. Here, in this study, we employ GPU-accelerated reactive molecular dynamics (ReaxFF) simulations to investigate the graphitization and structural remodeling of detonation nanodiamond under nonlinear quench and pressure-release trajectories. We further investigate how the initial nanodiamond morphology; cuboctahedral, octahedral, or hexagonal prism influences the resulting transformation products. Evolution of nanostructure, allotrope (via simulated x-ray diffraction), carbon hybridization, and ring statistics are tracked during a two-stage quench from 5000 K to 60 GPa. Rapid cooling combined with slow decompression optimizes cubic diamond retention, whereas slow cooling with rapid pressure release promotes surface-to-core graphitization, producing concentric sp 2 -hybridized layers and hollowed inner shells. Octahedral nanodiamonds evolve into carbon nano-onions, initially forming bucky diamonds that progressively transform into fully sp 2 -hybridized structures, while hexagonal prisms preferentially form parallel-stacked graphite layers resembling carbon dots. Transient hexagonal diamond (lonsdaleite) emerges as an interfacial phase, suggesting potential reversibility in the shock-induced graphite-to-diamond transformation pathway transformation route. To extend predictive capabilities, we trained machine learning (ML) regressors on over 10 5 node-hours of molecular dynamics (MD) trajectories. A multilayer perceptron (MLP) model reliably predicts the number of graphitized layers from temperature–pressure trajectories with a coefficient of determination (R 2 ) exceeding 0.90. This high predictive fidelity enables efficient, high-throughput mapping of the synthesis parameter space for optimized graphitization outcomes. Collectively, morphological control combined with optimized quench–decompression conditions promote the selective synthesis of nanocarbon allotropes. This work establishes a data-driven framework for the rational, a priori design of carbon nanomaterials for applications in energy storage, sensing, and biomedicine.

Detonation nanodiamond remodeling↗