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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
NASA NTRS2024

Fault Diagnosis of Power Components with Reliability Assessment in Extraterrestrial Microgrids

This research investigates the possible failures caused by aging and other environmental and external factors that could significantly impact the performance of extraterrestrial power systems. Additionally, it presents a reliability assessment model for the space microgrid based on fault tree analysis (FTA). The reliability assessment model developed in this paper represents a tool that can be used by engineers to harden the system design for operational and economic benefits. To improve the reliability of the system, this work provides a broad review of the different fault detection and diagnosis (FDD) algorithms used for power microgrids and space applications. Using data sets from the Habitat Simulator developed through the NASA-funded Resilient Extraterrestrial Habitat Institute, this paper compares the applicability and accuracy of the different FDD methods. The primary FDD approach proposed and assessed in this work is based on the Markov reliability model. It predicts and detects future faults in the space microgrids by using past data samples and categorizing them into different classes. Data-driven-based models such as artificial neural networks are also investigated, tested, and evaluated using simulation data sets. According to the simulation results and the broad FDD algorithm comparison, this study provides the crew or maintenance engineers with a clear methodology to detect and localize power system failures.

Leila Chebbo↗
NASA NTRS1992

Fault detection and fault tolerance in robotics

Robots are used in inaccessible or hazardous environments in order to alleviate some of the time, cost and risk involved in preparing men to endure these conditions. In order to perform their expected tasks, the robots are often quite complex, thus increasing their potential for failures. If men must be sent into these environments to repair each component failure in the robot, the advantages of using the robot are quickly lost. Fault tolerant robots are needed which can effectively cope with failures and continue their tasks until repairs can be realistically scheduled. Before fault tolerant capabilities can be created, methods of detecting and pinpointing failures must be perfected. This paper develops a basic fault tree analysis of a robot in order to obtain a better understanding of where failures can occur and how they contribute to other failures in the robot. The resulting failure flow chart can also be used to analyze the resiliency of the robot in the presence of specific faults. By simulating robot failures and fault detection schemes, the problems involved in detecting failures for robots are explored in more depth.

Visinsky, Monica↗
NASA NTRS2024

MBSE (SysML) and Digital Twin Integration to Support Engineering Analysis & Design

Problem Statement: The complexity of Gateway systems and of managing the integrated safety analysis have made traditional methods of engineering analysis and design increasingly challenging. To address these challenges, a prototype that integrate Model-Based Systems Engineering (MBSE) with Digital Twin technology has been developed to demonstrate the utilities and functions. Project Goal: Develop a prototype of a Digital Twin Of Gateway ECLSS IMV system to enhance fault management analysis through collaboration, visualization, and simulation. Overall Project Results / Accomplishments: - Developed extension to streamline the integration of SysML models with the Digital Twin platform - Demonstrated the capability to aggregate any relevant information and provide simulation integration within the DT prototype. - Generated digital twin simulation using SysML Activity Diagrams - Implemented a complex trade study use case based on the integrated SysML-Digital Twin infrastructure

MBSE↗
NASA NTRS2005

Failure Assessment

Three questions to which software developers want accurate, precise answers are "How can the software system fail?", "mat bad things will happen if the software fails?t', and "How many failures will the software experience?". Numerous techniques have been devised to answer these questions; three of the best known are: 1) Software Fault Tree Analysis (SFTA) 2) Software Failure Modes, Effects, and Criticality Analysis (SFMECA 3) Software Fault/Failure Modeling. SFTA and SFMECA have been successfully used to analyze the flight software for a number of robotic planetary exploration missions, including Galileo, Cassini, and Deep Space 1. Given the increasing interest in reusing software components from mission to mission, one of us has developed techniques for reusing the corresponding portions of the SFTA and SFMECA, reducing the effort required to conduct these analyses. SFTA has also been shown to be effective in analyzing the security aspects of software systems; intrusion mechanisms and effects can easily be modeled using these techniques. The Bi- Directional Safety Analysis (BDSA) method combines a forward search (similar to SFMECA) from potential failure modes to their effects, with a backward search (similar to SFTA) from feasible hazards to the contributing causes of each hazard. BDSA offers an efficient way to identify latent failures. Recent work has extended BDSA to product-line applications such as flight-instrumentation displays and developed tool support for the reuse of the failure-analysis artifacts within a product line. BDSA has also been streamlined to support those projects having tight cost and/or schedule constraints for their failure analysis efforts. We discuss lessons learned from practice, describe available tools, and identi@ some future directions for the topic. A substantial amount of research has been devoted to estimating the number of failures that a software system will experience during test and operations, as well as the number of faults that have been inserted into that system during its development. One of us has found that the amount of structural change to a system during its development is strongly related to the number of faults inserted into it. Using techniques requiring no additional effort on the part of the development organization, the required measurements of structural evolution can be easily obtained from a development effort's configuration management system and readily transformed into an estimate of fault content. So far, structure-fault relationships have been identified for source code; current work seeks to examine artifacts available earlier in the lifecycle to determine if similar relationships between structure and fault content can be found. In particular, relationships between requirements change requests and the number of faults inserted into the implemented system would provide a significant improvement in our ability to control software quality during the early development phases.

fault tree↗
DOE OSTI2023

Plant-specific Model and Data Analysis using Dynamic Security Modeling and Simulation

The requirements for U.S. nuclear power plants to maintain a large on-site physical security force contribute to their high operational costs. The cost of maintaining the current physical security posture is approximately 10% of the overall operation and maintenance budget for commercial nuclear power plants. The goal of the Light Water Reactor Sustainability (LWRS) program’s physical security pathway is to develop tools, methods, and technologies and provide the technical basis for an optimized physical security posture. The conservatisms built into current security postures may be analyzed and minimized in order to reduce security costs while still ensuring adequate security and operational safety. The research performed at Idaho National Laboratory within LWRS program’s physical security pathway has successfully developed a dynamic force-on-force modeling framework using various computer simulation tools and integrating them with the dynamic assessment Event Modeling Risk Assessment using Linked Diagrams (EMRALD) tool. This document provides an update on the progress in applying a dynamic computational framework that links results from a commercially available force-on-force simulation tool, a commercially available thermal-hydraulic tool, and EMRALD to an operating commercial nuclear power plant. This report is only a summary of the progress and does not contain specific modeling results as those contain sensitive security information. This process of including plant procedures and multiple analysis results is being called Modeling and Analysis for Safety Security using Dynamic EMRALD Framework or MASS-DEF. Previous reports described how a user could integrate their plant-specific force-on-force models with the dynamic simulation tool EMRALD, model operator actions, integrate with probabilistic risk assessment tools, such as CAFTA (Computer Aided Fault Tree Analysis System) or SAPHIRE (Systems Analysis Programs for Hands-on Integrated Reliability Evaluations), and with thermal-hydraulic tools, such as RELAP-5. Previous reports applied various combinations of available simulations codes with EMRALD using generic plant models to demonstrate how to perform the analysis. This report documents the results of applying the dynamic computational framework to an actual nuclear facility using their security scenarios and timelines. This report does not contain any plant's sensitive information and/or Safeguards Information. The purpose of this study was to verify that results achieved using generic models are similar to actual plant results and to refine our guidance on the use of the framework. This assessment enables further analysis, such as what-if scenarios and staff-reduction evaluation, thereby optimizing physical security at plants.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Information Leakage Analysis using a Co-design-Based Fault Injection Technique on a RISC-V Microprocessor

The RISC-V instruction set architecture open licensing policy has spawned a hive of development activity, making a range of implementations publicly available. The environments in which RISC-V operates have expanded correspondingly, driving the need for a generalized approach to evaluating the reliability of RISC-V implementations under adverse operating conditions or after normal wear-out periods. Fault injection (FI) refers to the process of changing the state of registers or wires, either permanently or momentarily, and then observing execution behavior. The analysis provides insight into the development of countermeasures that protect against the leakage or corruption of sensitive information which might occur because of unexpected execution behavior. In this paper, we develop a hardware-software co-design architecture that enables fast, configurable fault emulation and utilize it for information leakage and data corruption analysis. Modern System-on-chip FPGAs enable building an evaluation platform where control elements run on a processor(s) (PS) simultaneously with the target design running in the programmable logic (PL). Software components of the FI system introduce faults and report execution behavior. A pair of RISC-V FI-instrumented implementations are created and configured to execute the Advanced Encryption Standard and Twister algorithms. Key and plaintext information leakage and degraded pseudo-random sequences are both observed in the output for a subset of the emulated faults.

42 ENGINEERING↗
DOE OSTI2021

Identifying geological structures through microseismic cluster and burst analyses complementing active seismic interpretation

At the Decatur carbon capture and storage site (IL, USA) CO 2 has been injected from 2011–2014 and from 2017 to present near the base of the Lower Mt. Simon Sandstone saline reservoir, resulting in microseismicity. Microseismicity is mainly located in the basement and distributed in distinct spatial clusters. The lack of significant impedance contrasts within the basement makes the interpretation of active-source seismic reflection data challenging, however, recent reprocessing allowed to resolve faults above and at the top of the basement. These faults generally do not coincide with the location of microseismic events and their continuation to the general depth of the seismic events cannot be assumed. This paper shows how the interpretation of the microseismicity can complement structural interpretations of active-source seismic reflection data. In particular, we analyze clusters and bursts (abrupt increases) of microseismicity, identify unresolved, smaller-scale weaknesses and extract statistical parameters. These parameters allow comparisons with the interpreted faults, and with fracture sets intercepted by boreholes. During injection at the Decatur site, the injection pressure was kept far below fracture pressure, nevertheless, seismic events were induced and spread far beyond the expected extent of the CO 2 plume. We argue that local stress transfers related to the CO 2 injection reactivated pre-existing fractures within the critically stressed basement. Finally, we conducted a slip tendency analysis for faults interpreted from active seismic, selected cluster, bursts and nodal planes from focal mechanisms to determine if the interpreted structures are optimally oriented with respect to the stress regime. Our results suggest that the orientation of fractures close to the injection well, generally shows slight deviations from the optimal orientation for slip. This might indicate either slight local deviations of the maximum horizontal stress azimuth from the average direction used in the analysis, or the lack of optimally oriented fractures at this location.

58 GEOSCIENCES↗
DOE OSTI2022

Heteroepitaxy of FCC-on-FCC systems of large misfit

Here, to understand the effects of lattice mismatch on heteroepitaxial growth, we have studied the equilibrium structure and orientation relationships (ORs) of FCC films grown epitaxially on FCC substrates, using molecular dynamics simulations in conjunction with embedded atom method potentials. Three film/substrate systems have been investigated, namely: Ag on Cu, Ag on Ni and Pb on Al. These systems cover a significant range of lattice mismatch, from 12.6% for Ag/Cu to 21.8% for Pb/Al. For each system, the ORs of films on six different substrate orientations, namely: (100), (511), (311), (211), (322) and (111), have been investigated. Films on these susbstrates cover a gradual transition from the oct-cube orientation relationship, which occurs only on (100) substrates, to the heterotwin orientation relationship, which often occurs on (111) substrates. It is found that the resulting ORs vary systematically with substrate orientation, but that the pattern of variation is almost identical for all three systems, and therefore largely independent of mismatch. However, the manner in which mismatch is accommodated does depend on the magnitude of mismatch. Simulations point to an important role for edge-to-edge matching and defects such as stacking faults. An analysis of these results in terms of transformation strains highlights the distinction between the ORs, which are largely independent of mismatch, and the local interfacial structure, which changes directly with mismatch.

36 MATERIALS SCIENCE↗
NASA NTRS1971

Gravity gradient preliminary investigations, part 2: Lunar tidal gravity gradients and stresses (exhibit C)

Preliminary analysis of the gravity gradients associated with gravity tides on the moon caused by the earth indicates that the relative changes in the gradients are very irregular, and large, and about 15 times greater than those experienced on earth. Thus gradients, in preference to gravity tides themselves, may well be an important key in correlating tide effects with lunar transient events and moonquakes, and also in determining triggering mechanisms for crustal movement and faulting. Preliminary analysis of lunar crustal stresses and strains caused by lunar gravity tides indicates that these factors may be more direct causative agents or triggering mechanisms. In particular, the cubic dilation undergoes relatively large changes and is about 11 times greater on the moon than on earth. Thus it should be correspondingly more important.

Houston, M. H.↗
DOE OSTI2024

HAPPA: A Modular Platform for HPC Application Resilience Analysis with LLMs Embedded

High-performance computing (HPC) systems are increasingly vulnerable to soft errors, which pose significant challenges in maintaining computational accuracy and reliability. Predicting the resilience of HPC applications to these errors is crucial for robust code protection and detailed resilience analysis. In this study, we present HAppA, a modular platform designed for HPC Application Resilience Analysis. Embedding Large Language Models (LLMs), HAppA addresses understanding the context information of long code sequences typical in HPC applications. HAppA implements a novel code representation module that chunks the code into fixed-size segments and aggregates the embeddings of these segments. Three aggregation methods have been explored: MeanPooling, MaxPooling, and LSTM-based techniques. We built a DAtaset for REsilience analysis using Fault Injection (FI), named DARE. Using our DARE dataset, HAppA is trained for regression prediction tasks. Our evaluation results demonstrate the predictive accuracy of HAppA compared to other models, particularly noting that the LSTM-based aggregation method -- HAppA-LSTM -- achieves a mean squared error (MSE) of 0.078 for SDC prediction, surpassing the existing state-of-the-art PARIS model, which recorded an MSE of 0.1172. Additionally, HAppA with the KeyBERT model extracts a list of keywords representing the source code. A comprehensive importance analysis of these keywords further elucidates the code patterns contributing to the error rate. These findings highlight the effectiveness of HAppA in analyzing the resilience of HPC applications and establish a new benchmark for predictive accuracy in resilience.

Jiang, Hailong [Kent State University]↗
DOE OSTI2021

Single-Particle Studies Reveal a Nanoscale Mechanism for Elastic, Bright, and Repeatable ZnS:Mn Mechanoluminescence in a Low-Pressure Regime

Mechanoluminescent materials, which emit light in response to elastic deformation, are demanded for use as in situ stress sensors. ZnS doped with Mn is known to exhibit one of the lowest reported thresholds for appearance of mechanoluminescence, with repeatable light emission under contact pressure <10 MPa. Here, the physical basis for such behavior remains as yet unclear. Here, reliable microscopic detection of mechanoluminescence of single ZnS:Mn microparticles, in combination with nanoscale structural characterization, provides evidence that the mechanoluminescent properties of these particles result from interplay between a non-centrosymmetric crystal lattice and its defects, viz., dislocations and stacking faults. Statistical analysis of the distributions of mechanoluminescence energy release trajectories reveals two distinct mechanisms of excitation: one attributable to a piezo-phototronic effect and the other due to dislocation motion. At pressures below 8.1 MPa, both mechanisms contribute to mechanoluminescent output, with a dominant contribution from the piezo-phototronic mechanism. In contrast, above 8.1 MPa, dislocation motion is the primary excitation source. For the piezo-phototronic mechanism, we propose a specific model that accounts for elastic ZnS:Mn mechanoluminescence under very low pressure. The charged interfaces in stacking faults lead to the presence of filled traps, which otherwise would be empty in the absence of the built-in electric field. Upon application of external stress, local enhancement of the piezoelectric field at the stacking faults’ interfaces facilitates release of the trapped carriers and subsequent luminescence. This field enhancement explains how <10 MPa pressure produces thousands of photons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Thematic Mapper and field investigations at the intersection of the Death Valley and Garlock fault zones, California

Analysis of processed images and detailed field investigations have provided significant information concerning the late-Pliocene and Quaternary evolution of the intersection of the Garlock and Death Valley fault zones. The imagery was used to determine patterns of sedimentation and age relationships on alluvial fans and to determine the geometry, styles of deformation, and relative ages of movements on major and minor faults in the study area. The field investigation often confirmed the inferences drawn from the images and provided additional tectonic and geomorphologic data about the Quaternary deformation of the region. All the data gathered in the course of this project support the contention that the Garlock fault zone terminates in the Avawatz Mountains and that the Death Valley fault zone continues south of the intersection for at least 50 km, forming the eastern boundary of the Mojave province.

Brady, Roland H., III↗
DOE OSTI2020

Modeling of fluid injection-induced fault reactivation using coupled fluid flow and mechanical interface model

The present study is aimed at developing a numerical model to reproduce coupled hydro-mechanical processes associated with fault reactivation by fluid injection in low permeability rock, as part of the DECOVALEX-2019 project Task B. We proposed a modeling approach for simulating the processes using the TOUGH-FLAC simulator, and modeled a fault reactivation experiment conducted at Mont Terri Rock Laboratory in Switzerland. The first step of the study involved benchmark calculations considering a simplified fault plane and geometry. Fluid flow along a fault was modeled using elements of aperture-sized thickness on the basis of Darcy's law and the cubic law in TOUGH2, whereas the mechanical behavior of a single fault was represented by zero-thickness interface elements in FLAC3D upon which a slip and/or separation is allowed. A methodology to connect a TOUGH2 volume element to a FLAC3D interface element was developed for handling the hydro-mechanical interactions on the fault during fluid injection. Two different fault models for describing the evolutions of hydraulic aperture by elastic fracture opening and failure-induced aperture increase were considered in the benchmark calculations. In the coupling process, the changes in geometrical features and hydrological properties induced by mechanical deformation were continuously updated. The transient responses of the fault and host rock to stepwise pressurization were examined during the simulation. The hydro-mechanical behavior, including the injection flow rate, pressure distribution around the borehole, stress conditions, and displacements in normal and shear directions were monitored in the surrounding rock and along the fault. The results of benchmark calculations suggest that the developed model reasonably represents the hydro-mechanical behavior of a fault and the surrounding rock. This modeling approach was applied to the fault reactivation experiment of the Mont Terri Rock Laboratory. In this interpretive modeling, a parametric study was conducted to examine the effects of input parameters regarding in situ stress and fault properties on the hydro-mechanical responses of the fault to water injection. Then, an optimal parameter set to reproduce the field experiment results was chosen by trial-and-error. The injection flow rate and pressure response during fault reactivation closely matched those obtained at the site, which indicates the capability of the model to appropriately capture the progressive pathway evolution during fault reactivation tests at the site. Finally, the anchor displacements were overestimated by the model, but a fair agreement was obtained in terms of the order of magnitude and the variation tendency.

58 GEOSCIENCES↗
NASA NTRS1972

Iron-absorption band analysis for the discrimination of iron-rich zones

The author has identified the following significant results. Analysis of ERTS-1 images of Nevada has followed two courses: comparative lineament mapping and spectral reflectance evaluation. The comparative lineament mapping was conducted by mapping lineaments on 9 x 9 inch prints of MSS bands 5 and 7, transferring the data to a base map, and comparing the results with existing geologic maps. The most significant results are that lineaments are more numerous on the band 7 images, and approximately 100 percent more were mapped than appear on existing maps. Geologic significance of these newly mapped lineaments will not be known until they are checked in the field: many are probably faults. Spectral analysis has been limited to visual comparison among the four MSS bands. In general, higher scene contrast is shown in the near infrared bands (6 and 7) than in the visible wavelength bands (4 and 5). The economic implications of these results derive chiefly from the greater efficiency that can be obtained by using near infrared as well as visible wavelength images.

Rowan, L. C.↗
DOE OSTI2023

A use-case-driven approach for demonstrating the added value of digitalisation in wind energy

Digitalisation is one of the key drivers for reducing the costs and risks of wind energy. When considering whether to embark on a digitalisation initiative, two key questions arise. The first is what business or operational opportunities might feasibly be addressed and the second is which of the many potential aspects of digitalisation are relevant to those opportunities. In this work, we show how these questions can be answered with a use-case-driven approach, based around a survey aiming to collect and collate the main "pain points" (or everyday challenges) of people in the wind energy sector. Although the relatively low number of participants of the survey (46) means that the results should only be used indicatively, it is still possible to make some general recommendations for priorities for digitalisation efforts in the wind energy sector. Firstly, digitalisation efforts should focus both on supporting people carrying out cross-lifecycle tasks, in particular sharing data, managing data, undertaking general data analyses and accessing data. Tools to do this should deal with varying data formats and naming conventions, make metadata more accessible, define data and metadata standards, make more data publicly available and improve the quality of data. Secondly, efforts should also focus on supporting people in the wind farm operational phase, in particular with failure detection, fault diagnosis, failure rate modelling and predictive maintenance. Solutions to do this should focus on accessible and validated tools for fault detection, cloud or other data pipeline solutions for SCADA data and tools for exhaustive data documentation. Finally, digitalisation efforts should focus on better communicating and helping people become aware of existing solutions and tools, as well as on helping people to exert a stronger influence on possible solutions.

17 WIND ENERGY↗
NASA NTRS2004

Geologic Evolution of the Martian Dichotomy in the Ismenius Area of Mars and Implications for Plains Magnetization

The origin of the Martian dichotomy, which divides highlands from lowlands, is unknown. We examine a section of the dichotomy ( 50 - 90E) defined by steep scarps and normal faults. Stratigraphy and age relationships preclude the formation of the 2.5 km high boundary via erosion. The abrupt disappearance of topographic knobs similar to 300 - 500 km to the northeast is interpreted as a buried fault. Alignment of the buried fault with grabens, stratigraphy, and age determinations using crater counts indicate that the lowland bench is down faulted highlands crust. The estimated local strain (3.5%) and fault pattern are broadly consistent with gravitational relaxation of a plateau boundary. Magnetic and gravity anomalies occur on either side of the buried fault. Admittance analysis indicates isostatic compensation. Although nonunique, a model with a 10 km thick intracrustal block under the lowland bench, a 20 km thick block under the plains, and an excess density of 200 kg/m(3) provides a good fit to the isostatic anomaly. A good fit to a profile of the magnetic field perpendicular to the dichotomy is produced using uniformly polarized intracrustal blocks 10 - 20 km thick, an intensity of 6 Am/m, a field inclination of -30 degrees, and gaps aligned with the isostatic anomalies. One interpretation is that high-density intrusions demagnetized the crust after dynamo cessation and that low-lying magnetized areas could be down faulted highlands crust. Another model (inclination of 30 degrees) has magnetized crust beneath the isostatic anomalies, separated by gaps. The gaps could result from hydrothermal alteration of the crust along fault zones.

faulting↗
DOE OSTI2024

An Evaluation of The Dynamic Physical Security Risk Assessment Methodology for Fleet-Wide Applications

The requirements for U.S. nuclear power plants to maintain a large onsite physical security force contribute to their high operational costs. The cost of maintaining the current physical security posture is approximately 10% of the overall operation and maintenance budget for commercial nuclear power plants. The goal of the Light Water Reactor Sustainability (LWRS) program’s physical security pathway is to develop tools, methods, and technologies and provide the technical basis for an optimized physical security posture. The conservatisms built into current security postures may be analyzed and minimized to reduce security costs while still ensuring adequate security and operational safety. The research performed at Idaho National Laboratory within LWRS program’s physical security pathway has successfully developed a dynamic force-on-force modeling framework using various computer simulation tools and integrating them with the dynamic assessment Event Modeling Risk Assessment using Linked Diagrams (EMRALD) tool. This integrated process for physical security analysis is named Modeling and Analysis for Safety Security using Dynamic EMRALD Framework (MASS-DEF). This document provides an update on the progress in applying the MASS-DEF process to an operating commercial nuclear power plant as well as additional industry feedback regarding use of the tool for other physical security risk-informed topics. This report is only a summary of the progress and does not contain specific modeling results as those contain sensitive security information. Previous reports described how a user could integrate their plant-specific force-on-force models with the dynamic simulation tool EMRALD, model operator actions, and integrate with probabilistic risk assessment tools, such as CAFTA (Computer Aided Fault Tree Analysis System) or SAPHIRE (Systems Analysis Programs for Hands-on Integrated Reliability Evaluations), and with thermal-hydraulic tools, such as RELAP-5 or MAAP. Previous reports applied various combinations of available simulations codes with EMRALD using generic plant models to demonstrate how to perform the analysis. This report is an update the progress of applying the dynamic computational framework to an actual nuclear facility using their security scenarios and timelines. This report also provides an update to the procedural guidance for the MASS-DEF process and an overview of the generic models available for use by utilities. This report does not contain any plant’s sensitive information and/or safeguards information. This study’s purpose was to verify that the results achieved using generic models are similar to actual plant results and refine our guidance on the use of the framework. This assessment enables further analysis, such as what-if scenarios and staff-reduction evaluation, thereby optimizing physical security at plants.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
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↗