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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Performing k eff Validation of As-Loaded Criticality Safety Calculations Using UNF-ST&DARDS: Applicable Experiment Selection

The general method for performing validation of as loaded criticality safety calculations using UNF ST&DARDS is presented in a paper by Clarity, which includes a description of the UNF-ST&DARDS system. Proof-of-principle analyses were performed in the summer of 2019 for MPC-32 dual purpose canisters (DPCs) containing pressurized water reactor (PWR) fuel assemblies. Summaries of these results are presented in this and a companion paper for this conference. The current paper describes the TSUNAMI-IP calculations performed to select applicable experiments for validation of 11 MPC-32 DPCs. The companion paper discusses the TSUNAMI-3D calculations used to generate sensitivity data to support the experiment selections discussed here. Experiment selection is based on the sensitivity/uncertainty (S/U) methods used to validate criticality safety calculations of as-loaded DPCs containing pressurized water reactor (PWR) spent nuclear fuel (SNF). This process has been demonstrated and is summarized in this paper. The approach is similar to that used in NUREG/CR-7109, which provides an approach for validation of PWR burnup credit (BUC), including major and minor actinides and major fission products. The premise of S/U-based validation is that applicable experiments—those having a similar bias to a given application system—will have similar sensitivities for each isotope and reaction in the two systems. It is assumed that cross sections with larger uncertainties are more likely to contain data errors which contribute to the bias. The integral index c k thus propagates the system sensitivities with the nuclear covariance data to calculate a correlation coefficient representing the similarity of the two systems. In this work, a c k value of 0.8 or higher is interpreted as identifying an experiment with sufficient similarity for use in validation. This paper presents a brief summary of the characteristics of the 11 MPC-32 DPCs used in the proof of-principle analysis for as-loaded criticality safety calculation validation and an overview of the critical experiment suite with which each of these DPC models was compared. A summary and discussion of c k results is also presented, followed by conclusions and a discussion of future work to be performed for validation of UNF ST&DARDS as-loaded criticality safety calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Performing k eff Validation of As-Loaded Criticality Safety Calculations Using UNF-ST&DARDS: Sensitivity Calculations

The general method for performing validation of as loaded criticality safety calculations using UNF ST&DARDS is presented in a paper by Clarity, which includes a description of the UNF-ST&DARDS system. Proof-of-principle analyses were performed in the summer of 2019 for MPC-32 dual purpose canisters (DPCs) containing pressurized water reactor (PWR) fuel assemblies. Summaries of these results are presented in this and a companion paper for this conference. The current paper describes the TSUNAMI-3D calculations performed to generate sensitivity data, and the companion paper discusses the selection of critical experiments applicable for validation of the 11 MPC-32 DPCs considered. The generation of sensitivity data for as-loaded spent nuclear fuel (SNF) DPCs is a challenge given the detailed model of the fuel compositions generated by UNF ST&DARDS. Each fuel assembly is modeled with its own irradiation history in 18 axial nodes, unless the fuel assembly is damaged and thus considered as fresh by design basis. This results in a set of 576 fuel compositions, each of which must be processed separately in a multigroup (MG) calculation. Therefore, a continuous-energy (CE) TSUNAMI-3D method was chosen to alleviate this challenge. Two CE TSUNAMI-3D methods are available in SCALE 6.2.3: the iterated fission probability (IFP) and contribution-linked eigenvalue sensitivity/uncertainty estimation via track-length importance characterization (CLUTCH). Since the IFP method is not feasible because of memory requirements associated with its implementation in SCALE, the CLUTCH method was selected for these calculations. CLUTCH has been implemented in SCALE in parallel, allowing long calculations to be performed in reasonable timeframes. The two primary user inputs necessary for CLUTCH calculations are the F*(r) mesh and the number of latent generations used in determining the F*(r) function. This F*(r) function is used as the importance function for fission chains originating in a given volume element (voxel), and it is calculated using the IFP method in the skipped generations. A large number of skipped generations is thus required to ensure accurate calculation of this importance function. In these calculations, 500 generations were used to calculate the F*(r) function. For more information regarding the calculation of F*(r), see Jones [4]. The remainder of this paper is focused on the selection of the F*(r) mesh and the number of latent generations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Toughening Brittle Bio‐P3HB with Synthetic P3HB of Engineered Stereomicrostructures

Abstract Poly(3‐hydroxybutyrate) (P3HB), a biologically produced, biodegradable natural polyester, exhibits excellent thermal and barrier properties but suffers from mechanical brittleness, largely limiting its applications. Here we report a mono‐material product design strategy to toughen stereoperfect, brittle bio or synthetic P3HB by blending it with stereomicrostructurally engineered P3HB. Through tacticity ([ mm ] from 0 to 100 %) and molecular weight ( M n to 788 kDa) tuning, high‐performance synthetic P3HB materials with tensile strength to ≈30 MPa, fracture strain to ≈800 %, and toughness to 126 MJ m −3 (>110× tougher than bio‐P3HB) have been produced. Physical blending of the brittle P3HB with such P3HB in 10 to 90 wt % dramatically enhances its ductility from ≈5 % to 95–450 % and optical clarity from 19 % to 85 % visible light transmittance while maintaining desirably high elastic modulus (>1 GPa), tensile strength (>35 MPa), and melting temperature (160–170 °C). This P3HB‐toughening‐P3HB methodology departs from the traditional approach of incorporating chemically distinct components to toughen P3HB, which hinders chemical or mechanical recycling, highlighting the potential of the mono‐material product design solely based on biodegradable P3HB to deliver P3HB materials with diverse performance properties.

Zhang, Zhen↗
DOE OSTI2023

Toughening Brittle Bio‐P3HB with Synthetic P3HB of Engineered Stereomicrostructures

Abstract Poly(3‐hydroxybutyrate) (P3HB), a biologically produced, biodegradable natural polyester, exhibits excellent thermal and barrier properties but suffers from mechanical brittleness, largely limiting its applications. Here we report a mono‐material product design strategy to toughen stereoperfect, brittle bio or synthetic P3HB by blending it with stereomicrostructurally engineered P3HB. Through tacticity ([ mm ] from 0 to 100 %) and molecular weight ( M n to 788 kDa) tuning, high‐performance synthetic P3HB materials with tensile strength to ≈30 MPa, fracture strain to ≈800 %, and toughness to 126 MJ m −3 (>110× tougher than bio‐P3HB) have been produced. Physical blending of the brittle P3HB with such P3HB in 10 to 90 wt % dramatically enhances its ductility from ≈5 % to 95–450 % and optical clarity from 19 % to 85 % visible light transmittance while maintaining desirably high elastic modulus (>1 GPa), tensile strength (>35 MPa), and melting temperature (160–170 °C). This P3HB‐toughening‐P3HB methodology departs from the traditional approach of incorporating chemically distinct components to toughen P3HB, which hinders chemical or mechanical recycling, highlighting the potential of the mono‐material product design solely based on biodegradable P3HB to deliver P3HB materials with diverse performance properties.

Chemistry↗
DOE OSTI2024

Linking secretion and cytoskeleton in immunity– a case for Arabidopsis TGNap1

In plants, robust defense depends on the efficient and resilient trafficking supply chains to the site of pathogen attack. Though the importance of intracellular trafficking in plant immunity has been well established, a lack of clarity remains regarding the contribution of the various trafficking pathways in transporting immune-related proteins. We have recently identified a trans-Golgi network protein, TGN-ASSOCIATED PROTEIN 1 (TGNap1), which functionally links post-Golgi vesicles with the cytoskeleton to transport immunity-related proteins in the model plant species Arabidopsis thaliana. We propose new hypotheses on the various functional implications of TGNap1 and then elaborate on the surprising heterogeneity of TGN vesicles during immunity revealed by the discovery of TGNap1 and other TGN-associated proteins in recent years.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Fractionating and Purifying Softwood Kraft Lignin with Aqueous Renewable Solvents: Liquid–Liquid Equilibrium for the Lignin–Ethanol–Water System

Hot ethanol–water solutions can be used to simultaneously fractionate and purify softwood Kraft lignin through the Aqueous Lignin Purification with Hot Agents (ALPHA) process, using the regions of liquid–liquid equilibrium (LLE) that form at selected temperatures and solvent-to-lignin feed (S/F) ratios. Lignin, ethanol, and water compositions are measured for the solvent-rich (SR) and lignin-rich (LR) liquid phases in mutual equilibrium, as well as the lignin and metals mass distributions between the two phases. As depicted in quasi-ternary diagrams for clarity, both temperature and S/F ratio can be used to grow, merge, and even split the regions of LLE, giving significant control over both molecular weight (MW) and lignin purity. For example, a solvent comprising 45:55 EtOH/H 2 O at 75 °C and an S/F ratio of 6:1 enables recovery of an ultrapure (95 % of Na removed), higher MW (M n =8400 Da) lignin fraction in the LR phase. On the other hand, 95:5 EtOH/H 2 O at 45 °C and S/F=3:1 enables recovery of an ultrapure, low MW (1500 Da) lignin in the SR phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Winter connectivity and leapfrog migration in a migratory passerine

Abstract Technological advances in migratory tracking tools have revealed a remarkable diversity in migratory patterns. One such pattern is leapfrog migration, where individuals that breed further north migrate to locations further south. Here, we analyzed migration patterns in the Painted Bunting ( Passerina ciris ) using a genetic‐based approach. We started by mapping patterns of genetic variation across geographic space (called a genoscape) using 386 individuals from 25 populations across the breeding range. We then genotyped an additional 230 samples from 31 migration stopover locations and 178 samples from 16 wintering locations to map patterns of migratory connectivity. Our analyses of genetic variation across the breeding range show the existence of four genetically distinct groups within the species: Eastern, Southwestern, Louisiana, and Central groups. Subsequent assignment of migrating and wintering birds to genetic groups illustrated that birds from the Central group migrated during the fall via western Mexico or southern Texas, spent the winter from northeastern Mexico to Panama, and migrated north via the Gulf Coast of Mexico. While Louisiana birds overlapped with Central birds on their spring migratory routes along the Gulf Coast, we found that Louisiana birds had a more restricted wintering distribution in the Yucatan Peninsula and Central America. Further estimation of the straight‐line distance from the predicted breeding location to the wintering location revealed that individuals sampled at lower winter latitudes traveled to greater distances (i.e., the predicted breeding area was further north; p > .001), confirming that these species exhibit a leapfrog migration pattern. Overall, these results demonstrate the utility of a genoscape‐based approach for identifying range‐wide patterns of migratory connectivity such as leapfrog migration with a high degree of clarity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Clarifying the trophic state concept to advance macroscale freshwater science and management

For over a century, ecologists have used the concept of trophic state (TS) to characterize an aquatic ecosystem's biological productivity. However, multiple TS classification schemes, each relying on a variety of measurable parameters as proxies for productivity, have emerged to meet use‐specific needs. Frequently, chlorophyll a, phosphorus, and Secchi depth are used to classify TS based on autotrophic production, whereas phosphorus, dissolved organic carbon, and true color are used to classify TS based on both autotrophic and heterotrophic production. Both classification approaches aim to characterize an ecosystem's function broadly, but with varying degrees of autotrophic and heterotrophic processes considered in those characterizations. Moreover, differing classification schemes can create inconsistent interpretations of ecosystem integrity. For example, the US Clean Water Act focuses exclusively on algal threats to water quality, framed in terms of eutrophication in response to nutrient loading. This usage lacks information about non‐algal threats to water quality, such as dystrophication in response to dissolved organic carbon loading. Consequently, the TS classification schemes used to identify eutrophication and dystrophication may refer to ecosystems similarly (e.g., oligotrophic and eutrophic), yet these categories are derived from different proxies. These inconsistencies in TS classification schemes may be compounded when interdisciplinary projects employ varied TS frameworks. Even with these shortcomings, TS can still be used to distill information on complex aquatic ecosystem function into a set of generalizable expectations. The usefulness of distilling complex information into a TS index is substantial such that usage inconsistencies should be explicitly addressed and resolved. To emphasize the consequences of diverging TS classification schemes, we present three case studies for which an improved understanding of the TS concept advances freshwater research, management efforts, and interdisciplinary collaboration. To increase clarity in TS, the aquatic sciences could benefit from including information about the proxy variables, ecosystem type, as well as the spatiotemporal domains used to classify TS. As the field of aquatic sciences expands and climatic irregularity increases, we highlight the importance of re‐evaluating fundamental concepts, such as TS, to ensure their compatibility with evolving science.

classification↗
DOE OSTI2024

An integrated EOS, pore‐crush, strength and damage model framework for near‐field ground‐shock

Abstract An integrated Equation of State (EOS) and strength/pore‐crush/damage model framework is provided for modeling near to source (near‐field) ground‐shock response, where large deformations and pressures necessitate coupling EOS with pressure‐dependent plastic yield and damage. Nonlinear pressure‐dependence of strength up to high‐pressures is combined with a Modified Cam‐Clay‐like cap‐plasticity model in a way to allow degradation of strength from pore‐crush damage, what we call the “Yp‐Cap” model. Nonlinear hardening under compaction allows modeling the crush‐out of pores in combination with a fully saturated EOS, that is, for modeling partially saturated ground‐shock response, where air‐filled voids crush. Attention is given to algorithmic clarity and efficiency of the provided model, and the model is employed in example numerical simulations, including finite element simulations of underground explosions to exemplify its robustness and utility.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Terephthalic Acid Copolyesters Containing Tetramethylcyclobutanediol for High‐Performance Plastics

Abstract There is a need for high‐performance applications for terephthalic acid (TPA) polyesters with high heat resistance, impact toughness, and optical clarity. Bisphenol A (BPA) based polycarbonates and polyarylates have such properties, but BPA is an endocrine disruptor. Therefore, new TPA polyesters that are less hazardous to health and the environment are becoming popular. Tetramethylcyclobutanediol (TMCD) is a difunctional monomer that can be polymerized with TPA and other diols to yield copolyesters with superior properties to conventional TPA polyesters. It has a cyclobutyl ring that makes it more rigid than cyclohexanedimethanol (CHDM) and EG. Thus, TMCD containing TPA copolyesters can have high heat resistance and impact strength. TPA can be made from abundantly available upcycled polyethylene terephthalate (PET). Therefore, this review discusses the synthesis of monomers and copolyesters, the impact of diol composition on material properties, molecular weight, effects of photodegradation, health safety, and substitution of cyclobutane diols for future polyesters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

The Table of Standard Atomic Weights—an exercise in consensus

The present Table of Standard Atomic Weights (TSAW) of the elements is perhaps one of the most familiar datasets in science. Unlike most parameters in physical science whose values and uncertainties are evaluated using the “Guidelines for Uncertainty in Measurement” (GUM), the majority of standard atomic-weight values and their uncertainties are consensus values, not GUM-evaluated values. The Commission on Isotopic Abundances and Atomic Weights of the International Union of Pure and Applied Chemistry (IUPAC) regularly evaluates the literature for new isotopic-abundance measurements that can lead to revised standard atomic-weight values, A r (E) for element E. The Commission strives to provide utmost clarity in products it disseminates, namely the TSAW and the Table of Isotopic Compositions of the Elements (TICE). In 2016, it was recognized by the Commission that a guideline recommending expression of uncertainty listed in parentheses following the standard atomic-weight value, e.g. A r (Se) = 78.971(8), is not in accord with the GUM, which suggests that this parenthetic notation be reserved to express standard uncertainty, not the expanded uncertainty used in the TSAW and TICE. In 2017, to eliminate this noncompliance with the GUM, a new format was adopted in which the uncertainty value is specified by the plus-minus symbol, e.g. A r (Se) = 78.971 ± 0.008. To clarify the definition of uncertainty, a new footnote has been added to the TSAW. This footnote emphasizes that an atomic-weight uncertainty is a consensus (decisional) uncertainty. Not only has the Commission shielded users of the TSAW and TICE from unreliable measurements that appear in the literature as a result of unduly small uncertainties, but the aim of IUPAC has been fulfilled by which any scientist, taking any natural sample from commerce or research, can expect their sample atomic weight to lie within A r (E) ± its uncertainty almost all of the time.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo

Abstract We present a discussion of recent progress in excited‐state‐specific quantum chemistry and quantum Monte Carlo alongside a demonstration of how a combination of methods from these two fields can offer reliably accurate excited state predictions across singly excited, doubly excited, and charge transfer states. Both of these fields have seen important advances supporting excited state simulation in recent years, including the introduction of more effective excited‐state‐specific optimization methods, improved handling of complicated wave function forms, and ways of explicitly balancing the quality of wave functions for ground and excited states. To emphasize the promise that exists at this intersection, we provide demonstrations using a combination of excited‐state‐specific complete active space self‐consistent field theory, selected configuration interaction, and state‐specific variance minimization. These demonstrations show that combining excited‐state‐specific quantum chemistry and variational Monte Carlo can be more reliably accurate than either equation of motion coupled cluster theory or multi‐reference perturbation theory, and that it can offer new clarity in cases where existing high‐level methods do not agree. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry

Otis, Leon↗
DOE OSTI2026

The Focus of an Ultraintense Laser Pulse

Back in 1885, von Lommel studied the diffraction of a circular opening. His study was one step further than the Airy diffraction model (describing patterns in the focal plane) because von Lommel’s model was able to describe what the light distribution before and after the focus is. Today’s extreme lasers have a flat-top profile whose diffraction pattern in the vicinity of the focus is very much reminiscent of von Lommel’s description. In the present Chapter, we will compute, based on a Huygens-Fresnel integral method, the laser field distribution around the focus. This modelling is particularly important because the intensity distribution before and after the focal plane (where the Airy disk exists) is very relevant to many contemporary experiments, and is key to the ionization of atoms and the dynamics of liberated electrons. For clarity, we are going to analyze three cases corresponding to three f-numbers: f/10, f/1.8, and f/1.1. Our computed results reveal the present-day significance of von Lommel’s pioneering results. Here, they help us understand the light distribution in the entire focal region of an ultraintense laser pulse including the full vectorial fields, not just the focal plane.

Roso, Luis [Universidad de Salamanca (Spain)]↗
DOE OSTI2022

A Coupled Small and Wide-Angle X-Ray Scattering Study of Phase Transformation Mechanisms in U-6Wt Pct Nb

The elevated temperature phase transformation kinetics of U-6wt%Nb in both wrought and cast conditions were investigated using in-situ high energy synchrotron X-ray scattering. The evolution of the phase content, γ-phase composition, and microstructure morphology was determined through the analysis of simultaneously collected wide-angle diffraction and small-angle scattering (SAXS) data. The results of the wide-angle scattering analysis, especially the phase fractions and average composition of the γ-phase, provide model parameters to enable a quantitative analysis using the SAXS data. Greater clarity regarding the kinetics of different precipitation mechanisms, namely the continuous precipitation (CP) of α-U within the γ-phase matrix and the discontinuous (DP) grain boundary precipitation of a lamellar microstructure, consisting of α-U and Nb-rich γ-phase are obtained from the coupled measurement modes. These results indicate that the CP mechanism is responsible for the initial precipitation of α-U at all temperatures considered. Near the nose in the time-temperature-transformation (TTT) diagram at ~798 K, both mechanisms are active during the early stages of phase transformation. However, the DP mechanism has an increasingly long incubation period with decreasing temperature below the TTT nose. In conclusion, the average interlamellar spacing obtained from the SAXS analysis increases with time, providing further evidence of the so-called divergent DP behavior previously observed in U-6wt%Nb alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Entanglement between valence and sea quarks in hadrons of 1+1 dimensional QCD

The conceptual interpretation of valence- and sea-quark separation, which is a key aspect of the parton model and of an intuitive picture of hadron structure, becomes obscured by quantum effects in QCD. This suggests that there may be measures of entanglement between quark degrees of freedom that are present in QCD, but absent in the intuitive picture with a clear valence-sea (VS) separation. In this paper, we define the first rigorous measure of VS entanglement in QCD in an attempt to bring conceptual clarity to this issue, and, potentially, to find a measure of the applicability of the parton model to QCD bound states. This VS entanglement vanishes in the large-N c limit, and it remains low when finite-N c states resemble their large-N c counterparts. We perform a numerical study of VS entanglement in 1 + 1 dimensional discrete light-cone quantized QCD, and in the process develop a method for building the color-singlet basis of 1 + 1d QCD that is manifestly complete and orthogonal by construction. We calculate this VS entanglement entropy for the first time and find that it is relatively low for the first few excited states of both mesons and baryons compared to all other states in the spectrum, with the VS entropy of ground state hadrons providing a minimum. We also see that for ground state mesons the entropy is well described in the 1/N c approximation. These results suggest that low energy hadrons may be the only QCD bound states for which the large-N c expansion, and perhaps the parton model, provide an accurate description. This work also provides the first evidence that the VS entanglement entropy of QCD in 3 + 1d, which would likely serve as an order parameter for the transition between quark and hadron degrees of freedom, may be perturbatively accessible through a large-N c expansion.

1+1 dimensional QCD↗
DOE OSTI2022

Selective catalytic reduction of NOx with NH 3 over Ce-Mn oxide and Cu-SSZ-13 composite catalysts – Low temperature enhancement

A composite catalyst comprised of ceria-manganese oxide and Cu-SSZ-13 components represents a potential solution for improving selective catalytic reduction (SCR) of NOx by ammonia. Here, clarity is provided to the pathway of promotion on these catalysts at low temperatures (< 200 °C), and it is shown that improved performance comes solely from interaction of the oxide phase with Brønsted acid bound NH 3 . We demonstrate that at low temperatures, the catalytic components interact via oxide-derived nitrites/nitrite-precursors (e.g., HONO, N 2 O 3 ) reacting with Brønsted acid bound NH3 from the zeolite. Then, only at elevated temperatures is the influence of the oxide phase on Cu redox in the Cu-SSZ-13 observed. Furthermore, we show how the oxide component has the great potential to circumvent NH 4 NO 3 inhibition on Cu-SSZ-13 in the composite catalysts at low temperatures by bypassing the formation of nitrates from NO 2 disproportionation, thus providing a practical solution to improving low temperature SCR reactivity.

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

Mechanistic insights into N 2 O formation as a side product in NH 3 -SCR over small pore Cu-zeolites

Here, the present contribution provides clarity to N 2 O formation mechanisms and key influencing factors during low temperature NH 3 -SCR, with the goal of enabling the rational design of advanced SCR catalysts with low greenhouse gas impact. By studying more than 50 small pore Cu-exchanged zeolite SCR catalyst samples, including model catalysts synthesized in our laboratories and state-of-the-art industrial catalysts, we explored a wide range of factors affecting N 2 O formation. These factors included Cu loading, support Si/Al ratio, support topology, catalyst aging, reaction temperature and reactant feed composition effects. We probed N 2 O formation under both steady-state SCR, and during NH 4 NO 3 decomposition via temperature programmed desorption (TPD). Finally, we used DFT to probe energetics of possible N 2 O formation pathways. Based on these studies, we confirm that low temperature N 2 O formation occurs via multiple reaction pathways that all involve NH 4 NO 3 and are supported by Cu moieties that facilitate in-situ NO oxidation to NO 2 .

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

Resolving Lonsdaleite's decade-long controversy: Atomistic insights into a metastable diamond polymorph

Lonsdaleite, a theoretically proposed hexagonal diamond polymorph, has remained at the center of a five-decade scientific controversy since its 1967 identification. While some studies claim it exhibits superior hardness through compression-induced structural changes, others contend it is merely a stacking-faulted cubic diamond. Meteoritic samples and synthetic preparations have yielded conflicting evidence, with even advanced characterisation techniques like XRD and TEM failing to provide definitive proof. In this work, we employ first-principles density functional theory (DFT) and molecular dynamics (MD) simulations to generate unambiguous theoretical fingerprints through XRD, Raman, and SAED patterns that distinguish true Lonsdaleite from cubic diamond and its defective variants. Our atomistic approach quantifies the thermodynamic metastability of Lonsdaleite under realistic pressure-temperature conditions, reveals distinct spectral signatures through simulated Raman and resolves the structural ambiguity through generalised stacking fault energy analysis. By establishing clear criteria for definitive identification, this study provides long-awaited clarity to the Lonsdaleite debate while offering a robust computational framework for characterising metastable carbon phases in meteoritic, synthetic and industrial materials.

DFT↗