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DOE OSTI2025

Formation of Carbon–Carbon Interlinkage Bonds under High Pressure

The formation of carbon–carbon interlinkage bonds (CCIBs) via the chemical binding of interlayer carbon atoms of many sp 2 -bonded carbon precursors is an essential step for synthesizing various diamond and diamond-like materials. Although the existence of CCIBs may be reasonably assumed under high-pressure conditions, direct experimental evidence has been scarce. Micro-Raman spectroscopy is here employed to track in situ the evolution of C–C bonds in a pressure range from ambient to 54 GPa. A pressure-induced two-stage (polynomial and linear) shift of the G peak and new generation of the CCIB peak at about 1550 cm –1 are observed in multiple types of layer-structured carbon precursors, including glassy carbon, natural graphite, and carbon nanotubes. In conclusion, the experimental discovery of CCIBs holds significance in comprehending phase transitions of sp 2 -bonded carbon materials and has implications for the advancement of novel carbon structures.

Anode materials↗

DOE OSTI2022

Machine learning-based ethylene concentration estimation, real-time optimization and feedback control of an experimental electrochemical reactor

With the increase in electricity supply from clean energy sources, electrochemical reduction of carbon dioxide (CO 2 ) has received increasing attention as an alternative source of carbon-based fuels. As CO 2 reduction is becoming a stronger alternative for the clean production of chemicals, the need to model, optimize and control the electrochemical reduction of the CO 2 process becomes inevitable. However, on one hand, a first-principles model to represent the electrochemical CO 2 reduction has not been fully developed yet because of the complexity of its reaction mechanism, which makes it challenging to define a precise state-space model for the control system. On the other hand, the unavailability of efficient concentration measurement sensors continues to challenge our ability to develop feedback control systems. Gas chromatography (GC) is the most common equipment for monitoring the gas product composition, but it requires a period of time to analyze the sample, which means that GC can provide only delayed measurements during the operation. Moreover, the electrochemical CO 2 reduction process is catalyzed by a fast-deactivating copper catalyst and undergoes a selectivity shift from the product-of-interest at the later stages of experiments, which can pose a challenge for conventional control methods. To this end, machine learning (ML) techniques provide a potential approach to overcome those difficulties due to their demonstrated ability to capture the dynamic behavior of a chemical process from data. Motivated by the above considerations, we propose a machine learning-based modeling methodology that integrates support vector regression and first-principles modeling to capture the dynamic behavior of an experimental electrochemical reactor; this model, together with limited gas chromatography measurements, is employed to predict the evolution of gas-phase ethylene concentration. The model prediction is directly used in a proportional-integral (PI) controller that manipulates the applied potential to regulate the gas-phase ethylene concentration at energy-optimal set-point values computed by a real-time process optimizer (RTO). Specifically, the RTO calculates the operation set-point by solving an optimization problem to maximize the economic benefit of the reactor. Finally, suitable compensation methods are introduced to further account for the experimental uncertainties and handle catalyst deactivation. The proposed modeling, optimization, and control approaches are the first demonstration of active control for a CO 2 electrolyzer and contribute to the automation and scale-up efforts for electrified manufacturing of fuels and chemicals starting from CO 2 .

42 ENGINEERING↗

DOE OSTI2024

Structural evolution of liquid silicates under conditions in Super-Earth interiors

Molten silicates at depth are crucial for planetary evolution, yet their local structure and physical properties under extreme conditions remain elusive due to experimental challenges. In this study, we utilize in situ X-ray diffraction (XRD) at the Matter in Extreme Conditions (MEC) end-station of the Linear Coherent Linac Source (LCLS) at SLAC National Accelerator Laboratory to investigate liquid silicates. Using an ultrabright X-ray source and a high-power optical laser, we probed the local atomic arrangement of shock-compressed liquid (Mg,Fe)SiO 3 with varying Fe content, at pressures from 81(9) to 385(40) GPa. We compared these findings to ab initio molecular dynamics simulations under similar conditions. Results indicate continuous densification of theO-O and Mg-Si networks beyond Earth’s interior pressure range, potentially altering melt properties at extreme conditions. This could have significant implications for early planetary evolution, leading to notable differences in differentiation processes between smaller rocky planets, such as Earth and Venus, and super-Earths, which are exoplanets withmasses nearly three times that of Earth.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Directly Observing Micelle Fusion and Growth in Solution by Liquid-Cell Transmission Electron Microscopy

Amphiphilic small molecules and polymers form commonplace nanoscale macromolecular compartments and bilayers, and as such are truly essential components in all cells and in many cellular processes. The nature of these architectures, including their formation, phase changes, and stimuli-response behaviors, is necessary for the most basic functions of life, and over the past half-century, these natural micellar structures have inspired a vast diversity of industrial products, from biomedicines to detergents, lubricants, and coatings. The importance of these materials and their ubiquity have made them the subject of intense investigation regarding their nanoscale dynamics with increasing interest in obtaining sufficient temporal and spatial resolution to directly observe nanoscale processes. However, the vast majority of experimental methods involve either bulk-averaging techniques including light, neutron, and X-ray scattering, or are static in nature including even the most advanced cryogenic transmission electron microscopy techniques. Here, we employ in situ liquid-cell transmission electron microscopy (LCTEM) to directly observe the evolution of individual amphiphilic block copolymer micellar nanoparticles in solution, in real time with nanometer spatial resolution. These observations, made on a proof-of-concept bioconjugate polymer amphiphile, revealed growth and evolution occurring by unimer addition processes and by particle-particle collision-and-fusion events. In conclusion, the experimental approach, combining direct LCTEM observation, quantitative analysis of LCTEM data, and correlated in silico simulations, provides a unique view of solvated soft matter nanoassemblies as they morph and evolve in time and space, enabling us to capture these phenomena in solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1998

Buckling and Damage Resistance of Transversely-Loaded Composite Shells

Experimental and numerical work was conducted to better understand composite shell response to transverse loadings which simulate damage-causing impact events. The quasi-static, centered, transverse loading response of laminated graphite/epoxy shells in a [+/-45(sub n)/O(sub n)](sub s) layup having geometric characteristics of a commercial fuselage are studied. The singly-curved composite shell structures are hinged along the straight circumferential edges and are either free or simply supported along the curved axial edges. Key components of the shell response are response instabilities due to limit-point and/or bifurcation buckling. Experimentally, deflection-controlled shell response is characterized via load-deflection data, deformation-shape evolutions, and the resulting damage state. Finite element models are used to study the kinematically nonlinear shell response, including bifurcation, limit-points, and postbuckling. A novel technique is developed for evaluating bifurcation from nonlinear prebuckling states utilizing asymmetric spatial discretization to introduce numerical perturbations. Advantages of the asymmetric meshing technique (AMT) over traditional techniques include efficiency, robustness, ease of application, and solution of the actual (not modified) problems. The AMT is validated by comparison to traditional numerical analysis of a benchmark problem and verified by comparison to experimental data. Applying the technique, bifurcation in a benchmark shell-buckling problem is correctly identified. Excellent agreement between the numerical and experimental results are obtained for a number of composite shells although predictive capability decreases for stiffer (thicker) specimens which is attributed to compliance of the test fixture. Restraining the axial edge (simple support) has the effect of creating a more complex response which involves unstable bifurcation, limit-point buckling, and dynamic collapse. Such shells were noted to bifurcate into asymmetric deformation modes but were undamaged during testing. Shells in this study which were damaged were not observed to bifurcate. Thus, a direct link between bifurcation and atypical damage could not be established although the mechanism (bifurcation) was identified. Recommendations for further work in these related areas are provided and include extensions of the AMT to other shell geometries and structural problems.

Wardle, Brian L.↗

DOE OSTI2016

CRADA FINAL REPORT FOR CRADA NO. CR-08-001 CEMENTITIOUS BARRIERS PARTNERSHIPS

The Cementitious Barriers Partnership (CBP), led by the Savannah River National Laboratory, has achieved its ultimate purpose to support progress in final treatment and disposal of legacy waste and closure of High-Level Waste (HLW) tanks in the DOE complex. The CBP achieved its goal by developing experimental programs with results that supported the development of a reasonable and credible set of software tools to improve understanding and prediction of the structural, hydraulic and chemical performance of cementitious barriers and waste forms used in nuclear applications. These experimental data and software tools are and will continue to reduce the uncertainties in the current methodologies for assessing cementitious barrier performance and increase the consistency and transparency of the assessment process. The CBP has made a significant impact in reducing risk and uncertainties in the performance assessments that directly impact U.S. Department of Energy (DOE) environmental cleanup and closure programs. The CBP has developed an experimentally-based, integrated modeling tool that serves as a screening tool known as the CBP Software Toolbox, Version 3.0. The CBP products reduce the uncertainties of current methodologies for assessing cementitious barrier performance and increasing the consistency and transparency of the DOE assessment process. This CBP Software Toolbox predicts the hydraulic properties and chemical stability of cement matrix phases and release fluxes of constituents, in response to variable boundary conditions. Therefore, the CBP tools are reducing the uncertainty by coupling multiscale and multi-physics processes, including physical-chemical evolution and transport phenomena applied to heterogeneous materials with changing boundary conditions. In addition, the CBP Experimental and Characterization Program has provided test data to support chemical and physical degradation mechanisms for cementitious barriers. These tools have application to low activity waste forms, high level waste tank closure, D&D and entombment of major nuclear facilities, landfill waste acceptance criteria, and in-situ grouting and immobilization of vadose zone contamination. The CBP also provided: 1) a forum for DOE-NRC technical exchange, 2) material characterization to support performance assessment (PA) predictions, 3) uncertainty reduction in PA predictions, 4) base case performance to improve PA predictions, and 5) improvement in understanding and quantification of moisture and contaminant transport used in PAs. Additional CBP accomplishments include: sponsorship of a national test bed workshop to obtain collaboration in establishing the path forward to obtain actual data supporting future predictions of cementitious barrier performance, and participation in an International Atomic Energy Agency (IAEA) Cooperative Research Project on the use of cementitious barriers for low-level radioactive waste treatment and disposal.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

Dyson maps and unitary evolution for Maxwell equations in tensor dielectric media

The propagation and scattering of electromagnetic waves in dielectric media is of theoretical and experimental interest in a wide variety of fields. An understanding of observational results generally requires a numerical solution of Maxwell equations—usually implemented on conventional computers using sophisticated numerical algorithms. In recent years, advances in quantum information science and in the development of quantum computers have piqued curiosity about taking advantage of these resources for an alternate numerical approach to Maxwell equations. This requires a reformulation of the classical Maxwell equations into a form suitable for quantum computers which, unlike conventional computers, are limited to unitary operations. In this paper, a unitary framework is developed for the propagation of electromagnetic waves in a spatially inhomogeneous, passive, nondispersive, and anisotropic dielectric medium. For such a medium, generally, the evolution operator in the combined Faraday-Ampere equations is not unitary. There are two steps needed to convert this equation into a unitary evolution equation. In the first step, a weighted Hilbert space is formulated in which the generator of dynamics is a pseudo-Hermitian operator. In the second step, a Dyson map is constructed which maps the weighted-physical-Hilbert space to the original Hilbert space. Furthermore, the resulting evolution equation for the electromagnetic wave fields is unitary. Utilizing the framework developed in these steps, a unitary evolution equation is derived for electromagnetic wave propagation in a uniaxial dielectric medium. The resulting form is suitable for quantum computing.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Benchmarking of Different Inverse Point Kinetics Implementations for an Autocorrected Reactimeter Algorithm

In November 2017, the Transient Reactor Test Facility returned to operation. Since that time, many transient test series have been completed; each has provided valuable data for materials performance, reactor safety that can be applied in future designs. During each experimental series, detector count rates provided important information on the core behavior during transients. However, a limitation of these data is that variations in the neutron distribution during experiments cause errors when attempting to infer reactivity evolution from detector signals. Neutron physics codes can be used to compute the flux shape variations. However, this is a poor solution when the experimental data is used to do verification, validation and uncertainty quantification (VVUQ) on codes. Indeed, if the output of the code is used both as a reference and to correct what the reference is compared to, the circular dependency limits the quality of the VVUQ approach. To overcome this problem, an Autocorrected Reactimeter Algorithm (ACRA) has been developed. This approach infers time-dependent reactivity evolution by testing different spatial corrections and selecting the one that minimizes reactivity variations when the core is in a frozen configuration (i.e. when there is no variation in parameters affecting reactivity). However, the scope of this method was limited to transients where there were negligible thermal feedback. Indeed, the core is never in a frozen configuration when the fuel temperature varies during the whole transient. This is our motivation for the development of an improved version of the ACRA which does not require frozen configurations

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2019

Characterizing Damage Accumulation in CMCs

Silicon carbide / silicon carbide ceramic matrix composites (SiC/SiC CMCs) are structural ceramics that are well-suited for the extreme environment conditions of aerospace applications largely due to their low weight, creep resistance, damage tolerance, and high specific strength. In CMCs, the initiation and evolution of damage is influenced by a number of factors including characteristics of the constituent landscape (porosity, interfacial properties, and geometric distribution of CMC constituents), thermo-mechanical loading parameters, and environmental conditions. However, much is still unknown about these factors and the interactions between them. In order to accurately predict the lifetimes of these advanced composites, it is critical to understand the evolution of damage and to characterize which early damage mechanisms (and their relationship to key microstructural features) subsequently lead to crack coalescence and macroscopic failure. This research focuses on the use of a multi-modal, experimental approach to examine the relative activity of surface and subsurface damage mechanisms in CMCs. The impact of fabrication choices on the evolution of damage to final failure, and the influence of constituent architecture on early damage mechanisms, are investigated. This approach combines acoustic emission (AE) with microscale deformation tracking via digital image correlation inside a scanning electron microscope (SEM-DIC). The potential application of this combined approach towards characterization of damage in SiC/SiC CMCs under more complex testing conditions is explored.

Swaminathan, Bhavana↗

DOE OSTI2017

Predicting the morphologies of γ' precipitates in cobalt-based superalloys

Cobalt-based alloys with γ/γ' microstructures have the potential to become the next generation of superalloys, but alloy compositions and processing steps must be optimized to improve coarsening, creep, and rafting behavior. While these behaviors are different than in nickel-based superalloys, alloy development can be accelerated by understanding the thermodynamic factors influencing microstructure evolution. In this work, we develop a phase field model informed by first-principles density functional theory and experimental data to predict the equilibrium shapes of Co-Al-W γ' precipitates. Three-dimensional simulations of single and multiple precipitates are performed to understand the effect of elastic and interfacial energy on coarsened and rafted microstructures; the elastic energy is dependent on the elastic stiffnesses, misfit strain, precipitate size, applied stress, and precipitate spatial distribution. We observe characteristic microstructures dependent on the type of applied stress that have the same γ' morphology and orientation seen in experiments, indicating that the elastic stresses arising from coherent γ/γ' interfaces are important for morphological evolution during creep. Here, the results also indicate that the narrow γ channels between γ' precipitates are energetically favored, and provide an explanation for the experimentally observed directional coarsening that occurs without any applied stress.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Bulk‐Boundary Correspondence of Semimetal Ru 3 Sn 7 and Topological Surface States on Chemically Realistic Terminations

Ru 3 Sn 7 is experimentally demonstrated as an efficient catalyst, with potential utilization of topological surface states for hydrogen evolution reaction. Despite its promising catalytic performance, the topological nature of Ru 3 Sn 7 remains uncertain. Particularly, the bulk-boundary correspondence has not yet been established, hence hindering a rigorous justification of its topologically-protected surface states. In this work, the bulk topology of Ru 3 Sn 7 is detailed using first-principles calculations and the topological quantum chemistry formalism. Ru3Sn7 turns out to be an enforced semimetal possessing symmetry-protected crossings within a set of bands near the Fermi level, which are enforced and prescribed by the violations of symmetry-prescribed compatibility relations. Moreover, the surface states and the associated origin from the same set of entangled bands are identified, thereby establishing the bulk-boundary correspondence. To evaluate the effects of chemical modifications, the response of topological surface states to various surface terminations, stoichiometry, and oxidation is examined. The surface structures are globally optimized, and the phase diagrams for various experimental conditions are built. It is shown that, due to changes in the local chemical environment, the original surface states are significantly altered. Modified surface bands can be observed near the Fermi level on surface terminations that preserve the C 4v symmetry.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Self-Learning Kinetic Monte Carlo Simulations of Radiation Damage in Nuclear Fuels

Understanding how irradiation affects the thermo-physical and mechanical properties of nuclear materials, such as thermal conductivity degradation in fuels and embrittlement of structural components, is critical to the safety and efficiency of nuclear reactors. These effects are largely governed by the formation and evolution of atomic-scale point defects and defect clusters. Due to their small sizes, however, these defects are invisible under high-resolution scanning transmission electron microscopy. This project aims to fill this experimental knowledge gap by integrating density functional theory (DFT), machine learning interatomic potential (MLIP), and kinetic Monte Carlo (KMC) techniques to predict longtime evolution of irradiation-induced defects in nuclear fuels.

36 - MATERIALS SCIENCE↗

NASA NTRS2019

Characterizing Early Damage Evolution in CMCs

Silicon carbide / silicon carbide ceramic matrix composites (SiC/SiC CMCs) are structural ceramics that are well-suited for the extreme environment conditions of space and aerospace applications largely due to their low weight, creep resistance, damage tolerance, and high specific strength. In CMCs, the initiation and accumulation of damage depends on characteristics of the constituent landscape including porosity, interfacial properties, and geometric distribution of CMC constituents. In order to accurately predict the lifetimes of these advanced composites, it is critical to understand the evolution of damage and to characterize which early damage mechanisms subsequently lead to crack coalescence and macroscopic failure. In this study, SiC/SiC minicomposites are characterized through an experimental approach combining acoustic emission (AE) with tensile testing in-SEM (scanning electron microscope), in order to examine early damage initiation (below the proportional limit) and its evolution at room temperature. The approach provides insight into the relative activity of early damage mechanisms in CMCs at both the surface and subsurface levels and sheds light on the impact of fabrication choices on the evolution of damage to final failure. The potential application of this combined approach towards the characterization of damage in SiC/SiC CMCs under more complex testing conditions will also be discussed.

damage evolution↗

NASA NTRS1993

Instability modes excited by natural screech tones in a supersonic rectangular jet

The evolution of hydrodynamic instability modes self-excited by harmonically related natural screech tones was experimentally investigated. A convergent rectangular nozzle with an aspect ratio of 9.63 was used to produce a supersonic shock containing jet. Measurements in the flow-field were made using standard hot-film probes positioned only in the subsonic (outer) portions of the flow. The hydrodynamic instability mode observed in the shear layer at the screech frequency was observed to be antisymmetric (sinuous) about the smaller dimension of the jet, whereas its harmonic was observed to be symmetric (varicose). In addition, the near-field noise measurements indicated that the radiated screech tone noise was out of phase on either side of the small jet dimension whereas its harmonic was in phase over the same region. To our knowledge such an observation on the nature of the harmonic has thus far gone unreported and therefore is the focus of the present work. The hydrodynamic instability modes occurring at the screech frequency and its harmonic satisfied the conditions for resonance. Detailed measurements of the coherent wave evolution in the streamwise and spanwise directions indicated that strong spanwise variations were present beyond x/h = 8. Details of the screech noise radiated by the coherent instability modes are also presented in this paper.

Raman, Ganesh↗

NASA NTRS1986

Recent advances in aeroacoustics

The state of the art in theoretical and numerical models and experimentation on broadband noise propagation from high speed aircraft components such as jets and helicopter blades is detailed. Attention is given to noise produced by jets, shear layers and turbulence and to the acoustic properties of rotors. The generation and propagation of acoustic noise are discussed in terms of the evolution of concepts for flow-tone generation to include hydrodynamic instabilities. Consideration is also given to techniques for experimental studies and theoretical models for nonlinear features of acoustic propagation of broadband noise and acoustic propagation in partially-choked or soft-walled ducts.

Krothapalli, A.↗

DOE OSTI2024

(Doublon) Benchmarking of Different Inverse Point Kinetics Implementations for an Autocorrected Reactimeter Algorithm

In November 2017, the Transient Reactor Test Facility returned to operation. Since that time, many transient test series have been completed, such as the Transient Heatsink Overpower Response capsule (THOR), the Transient Water Irradiation System for TREAT (TWIST), and Sirius. Each has provided valuable data for materials performance and reactor safety that can be applied in future designs. During each experimental series, detector count rates provided important information on the core behavior during transients. However, a limitation of these data is that variations in the neutron distribution during experiments can cause errors when attempting to infer reactivity evolution from detector signals. Neutron physics codes can be used to compute the flux shape variations. However, this is a poor solution when the experimental data is used for code verification, validation and uncertainty quantification. Indeed, if the output of the code is used both as a reference and to correct what the reference is compared to, the circular dependency limits the quality of the verification, validation and uncertainty quantification approach. To overcome this problem, the autocorrected reactimeter algorithm (ACRA) has been developed. This approach infers a time-dependent reactivity evolution by testing different spatial corrections and selecting the one that minimizes reactivity variations when the core is in a frozen configuration (i.e., when there is no variation in parameters affecting reactivity). However, the scope of this method was limited to transients where there were negligible thermal feedback. Indeed, the core is never in a frozen configuration when the fuel temperature varies during the whole transient. This is our motivation for developing an improved version of the ACRA that does not require frozen configurations. To develop this new algorithm, we need a precise and unbiased implementation of the inverse point kinetic equations (IPKEs) as any error in the reactivity evaluation will be propagated into the choice of the optimal spatial correction. Indeed, the previous reactimeter algorithm would use approximations, such as a negligible flux amplitude derivative, to focus on rapidity. For the numerical validation of ACRA, we aim at absolute error under for reactivity derived from signals similar to the one of this study. In this summary, we test eight different IPKE implementations. Each will process a mockup signal built for this study, similar to those that the future ACRA will process. Each reactivity output will be compared to the reference reactivity that has been used to generate the mockup signal. The implementation minimizing the difference with the reference reactivity will be used in the development of a new ACRA formulation.

73 - NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2018

Evolution of A-Type Macrosegregation in Large Size Steel Ingot After Multistep Forging and Heat Treatment

A-type macrosegregation refers to the channel chemical heterogeneities that can be formed during solidification in large size steel ingots. In this research, a combination of experiment and simulation was used to study the influence of open die forging parameters on the evolution of A-type macrosegregation patterns during a multistep forging of a 40 metric ton (MT) cast, high-strength steel ingot. Macrosegregation patterns were determined experimentally by macroetch along the longitudinal axis of the forged and heat-treated ingot. Mass spectroscopy, on more than 900 samples, was used to determine the chemical composition map of the entire longitudinal sectioned surface. FORGE NxT 1.1 finite element modeling code was used to predict the effect of forging sequences on the morphology evolution of A-type macrosegregation patterns. For this purpose, grain flow variables were defined and implemented in a large scale finite element modeling code to describe oriented grains and A-type segregation patterns. Examination of the A-type macrosegregation showed four to five parallel continuous channels located nearly symmetrical to the axis of the forged ingot. In some regions, the A-type patterns became curved or obtained a wavy form in contrast to their straight shape in the as-cast state. Mass spectrometry analysis of the main alloying elements (C, Mn, Ni, Cr, Mo, Cu, P, and S) revealed that carbon, manganese, and chromium were the most segregated alloying elements in A-type macrosegregation patterns. The observed differences were analyzed using thermodynamic calculations, which indicated that changes in the chemical composition of the liquid metal can affect the primary solidification mode and the segregation intensity of the alloying elements. Finite element modeling simulation results showed very good agreement with the experimental observations, thereby allowing for the quantification of the influence of temperature and deformation on the evolution of the shape of the macrosegregation channels during the open die forging process.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Prediction of Probabilistic Shock Initiation Thresholds of Energetic Materials Through Evolution of Thermal-Mechanical Dissipation and Reactive Heating

The ignition threshold of an energetic material (EM) quantifies the macroscopic conditions for the onset of self-sustaining chemical reactions. The threshold is an important theoretical and practical measure of material attributes that relate to safety and reliability. Historically, the thresholds are measured experimentally. In this work, we present a new Lagrangian computational framework for establishing the probabilistic ignition thresholds of heterogeneous EM out of the evolutions of coupled mechanical-thermal-chemical processes using mesoscale simulations. Furthermore, the simulations explicitly account for microstructural heterogeneities, constituent properties, and interfacial processes and capture processes responsible for the development of material damage and the formation of hotspots in which chemical reactions initiate. The specific mechanisms tracked include viscoelasticity, viscoplasticity, fracture, post-fracture contact, frictional heating, heat conduction, reactive chemical heating, gaseous product generation, and convective heat transfer. To determine the ignition threshold, the minimum macroscopic loading required to achieve self-sustaining chemical reactions with a rate of reactive heat generation exceeding the rate of heat loss due to conduction and other dissipative mechanisms is determined. Probabilistic quantification of the processes and the thresholds are obtained via the use of statistically equivalent microstructure sample sets (SEMSS). The predictions are in agreement with available experimental data.

36 MATERIALS SCIENCE↗