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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Uncertainty Quantification Framework for Predicting Material Response with Large Number of Parameters: Application to Creep Prediction in Ferritic-Martensitic Steels Using Combined Crystal Plasticity and Grain Boundary Models

This paper presents an uncertainty quantification (UQ) framework for the physics-based model prediction of material response with a large number of parameters. The application problem presented in this work is that of predicting creep in Grade 91 steel at 600°C. The material response is defined with a physically based microstructural model with constitutive equations emulating several observed phenomena in Grade 91 and embodied into an explicit geometry mesoscale finite element model for prior austenite grains and grain boundaries. Creep within the grains and in grain boundaries are represented by crystal plasticity for dislocation motion and a physics-based model for cavity growth and nucleation, respectively. The creep behavior of this material is influenced by several parameters, some of which have a wide range of variation based on experimental data. UQ combined with microstructural modeling can discover the core microstructural causes of experimental variability, leading to improved materials with lower variability in critical long-term material properties. In this study, we investigate the model's uncertainty to identify material properties that may be modified during production to increase creep life and analyze different components of the crystal plasticity model for improvements. For this purpose, a quantity of interest is defined as time to minimum creep rate, which correlates well to the creep failure of the material. A deep neural network model was trained and validated to be used as a surrogate for the finite element model. Then, a variance-based sensitivity analysis is performed on the surrogate model to find the Sobol indices of the input parameters in respect to the output quantity of interest. The Sobol indices are used to reduce the dimensionality of the model. Generalized polynomial chaos expansion is used on the reduced basis models to propagate the uncertainty from the input parameters to the quantity of interest using the deep neural network surrogate model. These results are benchmarked against uncertainty propagation using Monte Carlo simulations. In conclusion, the UQ performed through the reduced basis model captures almost all the uncertainty in the model with significantly fewer simulations, making it possible to perform the UQ directly via simulations with the finite element model rather than surrogate machine-learned models.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Structure of Complex Liquid–Liquid Extraction Organic Phases for Rare Earth Separations

Complex, multicomponent liquids with hierarchical structure and phase transitions are encountered in many natural and industrial processes, including in chemical separations. One notable example is aggregation and organic phase splitting in liquid–liquid extraction (LLE) of metal ions. While these two phenomena that have long been closely associated, a mechanistic link between mesoscale structure and the capacity-limiting organic phase splitting remains elusive due to complexity of these systems. Here, in this study, we combine small-angle X-ray scattering (SAXS), X-ray photon correlation spectroscopy (XPCS), and molecular dynamics simulation to reveal a comprehensive picture of structure at the nano- and mesoscale in these complex solutions. For the representative case of rare earth extraction from an acidic aqueous phase by a malonamide extractant in dodecane, we investigate a wide range of process-relevant extractant and acid concentrations to provide a complete picture of how aggregation depends on composition. We decompose organic phase structure from SAXS into two contributions, which together can capture the scattering at all compositions: composition fluctuations described by the Ornstein–Zernike equation at low wavenumber Q, and nanostructure modeled by a “pre-peak” at intermediate Q. The former contains information about the thermodynamics of demixing, while the latter reflects nanoscopic self-assembly of the extractant and extracted solutes. While fluctuations have typically not been considered in the literature, we find they in fact dominate the total structure for nearly all practical conditions. As only the fluctuations have a strong temperature response, we confirm this attribution with temperature-dependent SAXS measurements, including for extracted europium nitrate complexes. SAXS and XPCS measurements near the critical point find static and dynamic scaling consistent with theory. Overall, this new paradigm for understanding LLE organic phases connects composition, nanoscale, and mesoscale structuring to phase behavior, providing both a comprehensive picture of solution structure and a quantitative link between aggregation and third phase formation.

Peroutka, Allison A. [Argonne National Laboratory ↗
DOE OSTI2024

A protocol and analysis of year-long simulations of global storm-resolving models and beyond

We propose a protocol to evaluate and analyze year-long simulations of global storm-resolving models (GSRMs). The proposed protocol complements an earlier 40-day simulation protocol under the DYAMOND (DYnamics of the Atmospheric general circulation Modeled On Non-hydrostatic Domains) project to allow the analysis of the seasonal cycle and associated climatic relevant phenomena. This intercomparison aims to reveal how GSRMs, which can simulate mesoscale convective systems (MCSs) in the global domain, reproduce atmospheric large-scale structures related to convection beyond month-long simulations. The intercomparison for one-year simulations is conducted by either atmosphere-only models or atmosphere–ocean coupled models with atmospheric horizontal mesh sizes less than 5 km. We recommend the continuous four seasons from March 2020 to February 2021 as a target period for the intercomparison but with options for many groups to join more flexibly. The output variables are collected at 0.25° resolution, and archives of a small set of native grid variables are encouraged to analyze tropical cyclones and MCSs. Through the proposed global storm-resolving simulation, we will evaluate the climatological distributions of the atmospheric large-scale circulations, such as the Intertropical Convergence Zone (ITCZ), monsoon, midlatitude jets, their time evolution, and the upscale impacts on them. We present sample analyses from a one-year simulation using the 3.5 km mesh Nonhydrostatic Icosahedral Atmospheric Model (NICAM), revealing the realistic zonal contrast of tropical precipitation, no double ITCZ structure, the reasonable midlatitude jet position and intensity but a weak bias of storm track activities, and a warm bias over the Eurasia during boreal winter. We also clarify the cross-scale interaction, such as the effects of cold pools on mean precipitation over the Maritime Continent through the precipitation diurnal cycle and the effects of resolved gravity waves on midlatitude mean flows. The proposed one-year simulation protocol is referred to as the “Sendai Protocol.” This protocol is not unique or definite for evaluating GSRMs; we prospect a hierarchical set of experiments from short-term to multi-year simulations as GSRM intercomparisons.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Focused Ion Beam Tomography of Alloy 617 Corroded in Molten Chloride Salt

Materials qualification of reactor structural materials is a critical step in rapid implementation of advanced nuclear reactor technologies, particularly to assess the corrosion performance in these designs. Accelerated qualification of reactor structural materials requires incorporating powerful computational toolsets, such as phase field modelling in the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework, to predict the evolution of structural materials due to corrosion. Accordingly, computational toolsets will require experimental data generated at appropriate length scales to validate accuracy. Focused ion beam (FIB) provides a high degree of control over manipulation of materials for analytical purposes, including capturing data on the evolution in the microstructure and elemental composition of materials at the mesoscale, an appropriate length scale for phase field modelling of intergranular diffusion phenomena using the MOOSE framework. For instance, the FEI Helios G4 UX dual beam plasma FIB microscope at the Irradiated Materials Characterization Laboratory (IMCL) is capable of backscatter diffraction (EBSD) and energy-dispersive x-ray spectroscopy (EDS) documenting the evolution in the microstructure and elemental composition, respectively. The Helios can perform EDS and EBSD three-dimensionally (3D) using tomography, which is then combined using different software packages to visualize 3D volumes correlating elemental composition to microstructural data. The purpose of this investigation was to develop a streamlined characterization and data processing workflow for 3D tomography studies on the FEI Helios G4 plasma FIB. The investigation is segmented into three parts: 1) Optimizing the data collection workflow, 2) identifying appropriate data processing and visualization software (i.e. DREAM.3D, MIPAR, and VGStudioMax), and 3) establishing an infrastructure for public release. The optimization of the data collection workflow is in collaboration with members of the U220 department to setup formal training on the tomography operation of the G4, through ThermoFisher Scientific, and exploring DREAM.3D, MIPAR, and VGStudioMax data processing/visualization software packages. VGStudioMax currently demonstrates the most promise for future use. Optimization of the data collection and processing workflow is still ongoing. A collaboration with INL High Performance Computing (HPC) established an open-source license for expediting the public release of FIB tomography datasets through HPC. FIB tomography data generated by the G4 will provide comprehensive data for validating 3D phase field mesoscale modelling tools within the MOOSE framework for accelerated qualification of reactor structural materials.

Copeland-Johnson, Trishelle↗
DOE OSTI2024

Assessment of Storm-Associated Precipitation and Its Extremes Using Observational Data Sets and Climate Model Short-Range Hindcasts

Heavy precipitation, often associated with weather phenomena such as tropical cyclones, extratropical cyclones (ETCs), atmospheric rivers (ARs), and mesoscale convective systems (MCSs), can cause significant socio-economic loss. Here, in this study, we apply atmospheric feature trackers to quantify the contributions of these storm types in observational data sets and climate model short-range hindcasts. We generate a global hourly storm data set at 0.25° spatial resolution covering 2006–2020, based on the tracking results from TempestExtremes and Python FLEXible object TRacKeR. Our analyses show that these four storm types account for 67% of global annual mean precipitation and 82% of top 1% precipitation extremes, with MCSs mainly over the tropics, and ARs and ETCs over the midlatitudes. The percentage of precipitation contributions from these storms also show strong seasonality over many geographical locations. We further apply the tracking results to the Energy Exascale Earth System Model (E3SM) short-range hindcasts and evaluate how well these storms are simulated. The evaluation show that E3SM, with ∼1° resolution, significantly underestimates storm-associated precipitation totals and extremes, especially for MCSs in the tropics. Our analysis also suggests that model fails to capture the correct mean diurnal phases and amplitude of MCS precipitation. This phenomenon-based approach provides a better understanding of precipitation characteristics and can lead to enhanced model evaluation by revealing underlying problems in model physics related to precipitation processes associated with the heavy-precipitating storms.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Evidence of E × B staircase in HL-2A L-mode tokamak discharges

Theory and simulation suggest the existence of an E ×B staircase in the plasma core consisting of a series of nested m/n = 0/0 E×B shear layers that regulate turbulent transport across the layers together with mesoscale transport events occurring between them. Here, we show evidence for these phenomena in HL-2A L-mode discharges. Both high resolution electron cyclotron emission Te profiles and frequency modulated continuous wave reflectometer ne profiles show multiple gradient corrugations. The analysis of simultaneous poloidally and radially separated beam emission spectroscopy turbulent density fluctuation measurements over most of the minor radius of the plasma provides the evidence of eddy tilting and propagation direction reversals largely coincident with the profile corrugations, with long-range transport events occurring between these locations. The results provide significant additional evidence for the existence of an E × B staircase that influences particle and heat transport in L-mode discharges.

Liu, Wenbin (ORCID:0000000310424117)↗
DOE OSTI2025

Support for the 32 nd Annual Meeting of the Inter-American Photochemical Society

This award offset the registration and travel costs for researchers from U.S. institutions to attend the 32 nd Inter-American Photochemical Society meeting held on Jan 2-5, 2025, in Miramar Beach, Florida. The Inter-American Photochemical Society (I-APS) is a non-profit organization dedicated to promoting and disseminating knowledge and encouraging the development of fundamental and allied photochemistry throughout the Americas. The I-APS annual meeting is a particularly important tool for fulfilling this goal as it provides a welcoming venue to highlight research progress in theoretical, experimental, and applied aspects of photochemistry and molecular photophysics by researchers in all stages of their careers. The participation of graduate students and postdocs at this conference is particularly important as it aids in training the next generation of scientists in photochemistry. This award provided travel awards to three Assistant Professors and fourteen graduate and two undergraduate students to attend the I-APS Meeting in 2025. A majority of the science presented/discussed at the I-APS meeting is in direct alignment with the mission of the DOE and the Solar Photochemistry program, including studying fundamental phenomena, encompassing light absorption, photoinduced energy/electron transfer, charge separation, and charge and energy transport across mesoscale dimensions, as well as their application in generating electricity and chemical bonds using light.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The mesoscale order of nacreous pearls

A pearl’s distinguished beauty and toughness are attributable to the periodic stacking of aragonite tablets known as nacre. Nacre has naturally occurring mesoscale periodicity that remarkably arises in the absence of discrete translational symmetry. Gleaning the inspiring biomineral design of a pearl requires quantifying its structural coherence and understanding the stochastic processes that influence formation. By characterizing the entire structure of pearls (~3 mm) in a cross-section at high resolution, we show that nacre has medium-range mesoscale periodicity. Self-correcting growth mechanisms actively remedy disorder and topological defects of the tablets and act as a countervailing process to long-range disorder. Nacre has a correlation length of roughly 16 tablets (~5.5 µm) despite persistent fluctuations and topological defects. For longer distances (>25 tablets ~8.5 µm), the frequency spectrum of nacre tablets follows f –1.5 behavior, suggesting that growth is coupled to external stochastic processes—a universality found across disparate natural phenomena, which now includes pearls.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Soft matter roadmap

Soft materials are usually defined as materials made of mesoscopic entities, often self-organised, sensitive to thermal fluctuations and to weak perturbations. Archetypal examples are colloids, polymers, amphiphiles, liquid crystals, foams. The importance of soft materials in everyday commodity products, as well as in technological applications, is enormous, and controlling or improving their properties is the focus of many efforts. From a fundamental perspective, the possibility of manipulating soft material properties, by tuning interactions between constituents and by applying external perturbations, gives rise to an almost unlimited variety in physical properties. Together with the relative ease to observe and characterise them, this renders soft matter systems powerful model systems to investigate statistical physics phenomena, many of them relevant as well to hard condensed matter systems. Understanding the emerging properties from mesoscale constituents still poses enormous challenges, which have stimulated a wealth of new experimental approaches, including the synthesis of new systems with, e.g. tailored self-assembling properties, or novel experimental techniques in imaging, scattering or rheology. Theoretical and numerical methods, and coarse-grained models, have become central to predict physical properties of soft materials, while computational approaches that also use machine learning tools are playing a progressively major role in many investigations. This Roadmap intends to give a broad overview of recent and possible future activities in the field of soft materials, with experts covering various developments and challenges in material synthesis and characterisation, instrumental, simulation and theoretical methods as well as general concepts.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Mesoscale Design of Magnetoelectric Heterostructures and Nanocomposites

Multiferroic materials have a coexistence of at least two ferroic orders. The coupling interaction between the different order parameters can produce new phenomena, such as the magnetoelectric (ME) effect. The ME response is the appearance of an electric polarization P upon applying a magnetic field H, and/or vice versa. Magnetoelectricity has been observed as an intrinsic effect in some natural materials at low temperature; however, such single phase materials suffer from extremely weak ME exchange. Better alternatives are two-phase composites consisting of magnetostrictive and piezoelectric phases, which have been shown to have large ME coefficients. Said composites exploit a unique product ME tensor property that depends upon the individual strictions of the piezoelectric and magnetostrictive phases, the elastic stiffness and integrity of the interphase interfaces, the phase distribution and the dimensionality of its connectivity, and any elastic constraint; amongst other things. This research program between D. Viehland PI and S.Priya at Virginia Tech investigated the mesoscale physics and chemistry of such two-phase ME heterostructures. The results of the proposed research are relevant to new generations of multifunctional materials involving heterogeneous components. How the product ME property be optimized? The answers lies with the interphase-interfaces, where the atomic layers coordinate stress transfer from one phase to another. It was the primary goal of this research program to discover such fundamental relationship for two phase ME heterostructures and nanocomposites. This research program integrated all the components required to fully investigate the ME phenomenon: starting from synthesis of nanomaterials with diversified interfacial characteristics; to full electrical, magnetic, and structural characterizations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Physics and chemistry from parsimonious representations: image analysis via invariant variational autoencoders

Electron, optical, and scanning probe microscopy methods are generating ever increasing volume of image data containing information on atomic and mesoscale structures and functionalities. This necessitates the development of the machine learning methods for discovery of physical and chemical phenomena from the data, such as manifestations of symmetry breaking phenomena in electron and scanning tunneling microscopy images, or variability of the nanoparticles. Variational autoencoders (VAEs) are emerging as a powerful paradigm for the unsupervised data analysis, allowing to disentangle the factors of variability and discover optimal parsimonious representation. Here, we summarize recent developments in VAEs, covering the basic principles and intuition behind the VAEs. The invariant VAEs are introduced as an approach to accommodate scale and translation invariances present in imaging data and separate known factors of variations from the ones to be discovered. We further describe the opportunities enabled by the control over VAE architecture, including conditional, semi-supervised, and joint VAEs. Several case studies of VAE applications for toy models and experimental datasets in Scanning Transmission Electron Microscopy are discussed, emphasizing the deep connection between VAE and basic physical principles. Python codes and datasets discussed in this article are available at https://github.com/saimani5/VAE-tutorials and can be used by researchers as an application guide when applying these to their own datasets.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Dislocation Patterning in Deforming Crystals: Theory, Computational Predictions and Validation (Final Technical Report)

This project was awarded for an initial period of three years, followed by a no-cost extension for one year and a funded one-year renewal. During the first four years, the project focused on investigating the role of dislocation reactions and dislocation correlation in dislocation patterning in FCC metals. During the fifth year, the scope of research was expanded to investigate the effects of composition inhomogeneity on the mesoscale plastic response of Body-Centered Cubic (BCC) alloys. In addition to its impact on metal hardening during deformation, dislocation patterning provides the microstructure information required to understand phenomena like fracture and recrystallization in metals. The Continuum Dislocation Dynamics (CDD) framework was the methodology used during the first four years, followed by the use of Discrete Dislocation Dynamics (DDD) during the fifth year. CDD is a density-based formalism of dislocation dynamics in which the plastic deformation of crystals is predicted together with the mesoscale dislocation patterns by tracking the space-time evolution of dislocations as driven by the applied stress, short-range and long-range interactions of dislocations, and cross slip. CDD is a crystal mechanics approach in which the plastic constitutive part is replaced with the equations of dislocation dynamics, which is driven by the internal stress via a mobility laws, while the evolution of the density gives the eigenstrain required to update the internal stress itself. The governing equations are thus those of crystal mechanics cast as an eigenstrain problem and those of dislocation transport and reactions. Our investigations during the first four years were driven by the hypothesis that that dislocation patterning is triggered by spatiotemporal dislocation density and internal stress fluctuations, and that such fluctuations influence the collective dislocation dynamic through their effects on the short-range reaction rates and the collective dislocation mobility. This hypothesis was tested by modeling the influence of the dislocation reactions and dislocation correlations on collective dislocation dynamics. The main research components during the first four years were: 1) Reformulation of the CDD framework to integrate the dislocation correlations and dislocation reactions. 2) Simulation of the dislocation correlations and quantifying their contribution to the long-range stress of complex dislocation systems. 3) Computational implementation of the updated CDD model for FCC single crystals and development of an efficient CDD code. 4) Investigation of dislocation patterning in FCC crystals based on the updated CDD model. Some key findings from these investigations were: 1) The patterning of dislocations is initiated by cross slip and internal stress fluctuations, and the refinement of the pattern results from junction formation. 2) Patterning is more prominent under high stress. 3) The correlation stress was found to be a significant part of the mean field stress in continuum representations of dislocation dynamics. During the last year of the project, we have established a method for performing dislocation dynamics in inhomogeneous alloys and demonstrated the impact of composition inhomogeneity on the characteristics of initial yielding and dislocation character in BCC alloys. We also tested this method using an irradiated ferritic alloy in which the composition and dislocation loops effects are both present. In doing so, we have considered two aspects of the role of inhomogeneity, the creation of internal coherency stress due to the dependence of the lattice parameter on the local composition, and the dependence of the dislocation mobility on the local composition. These two aspects resulted in an unexpected behavior of the dislocation system, and, in turn, the yielding behavior of BCC alloys. Key findings include: 1) The composition inhomogeneity in BCC alloys alters the well-known role of screw dislocations by forcing a level of waviness on the average dislocation character, thus destroying the screw character dominance in the yielding observed in pure or homogeneous BCC metals. 2) In the case of irradiated alloys, while composition inhomogeneity by itself and dislocation loops by themselves result in some hardening, the superposition of the two mechanisms does not result in the sum of the two contributions via any known rule. The latter result contradicts the classical works related hardening via multiple mechanisms, which state that various hardening mechanisms can be added linearly or using some Pythagorean additive rule. We were able to rationalize this unexpected result by a closer loop at the origin of the hardening mechanisms themselves, which both involved long-range elastic interactions with dislocations. We reached the conclusion that the hardening resulting from the total stress associated with these two mechanisms (current work) differs from the sum of the effects of the individual stress fields (classical literature). We have also found a major flaw in the classical theory of spinodal hardening. The latter theory never considered the impact of composition undulation on the solute hardening. We have built a new general theory accounting for the effect of solute friction together with the composition undulations on the dislocation configuration at Critical Resolved Shear Stress (CRSS), which is yielding a new definition of the spinodal hardening and new different results. This work is the first to recognize the lack of the role of solute in spinodal hardening theory of alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electron-Beam Induced Emergence of Mesoscopic Ordering in Layered MnPS 3

Ordered mesoscale structures in 2D materials induced by small misorientations have allowed for a wide variety of electronic, ferroelectric, and quantum phenomena to be explored. Until now, the only mechanism to induce this periodic ordering was via mechanical rotations between the layers, with the periodicity of the resulting moiré pattern being directly related to twist angle. Here we report a fundamentally distinct mechanism for emergence of mesoscopic periodic patterns in multilayer sulfur-containing metal phosphorus trichalcogenide, MnPS3, induced by the electron beam. The formation under the beam of periodic hexagonal patterns with several characteristic length scales, nucleation and transitions between the phases, and local dynamics are demonstrated. The associated mechanisms are attributed to the relative contraction of the layers caused by beam-induced sulfur vacancy formation with subsequent ordering and lattice parameter change. As a result, the plasmonic response of the system is locally altered, suggesting an element of control over plasmon resonances by electron beam patterning. To conclude, we pose that harnessing this phenomenon provides both insight into fundamental physics of quantum materials and enables device applications by enabling controlled periodic potentials on the atomic scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Improving Process Level Understanding of Boundary Layer Winds over the Northeast U.S. Shelf: The Third Wind Forecast Improvement Project (WFIP3)

The third Wind Forecast Improvement Project (WFIP3), a U.S. Department of Energy and National Oceanic and Atmospheric Administration sponsored investigation, sought to improve understanding of the physical phenomena in the atmosphere and ocean that dictate the structure and variability of wind and thermodynamic fields within the marine atmospheric boundary layer. WFIP3 focused on mesoscale and submesoscale flows -- including sea breezes, low-level jets, low-level clouds, and coastal storms -- and the ability of advanced numerical model parameterizations to represent them within fully coupled oceanic and atmospheric modeling systems and foundational weather forecast models. WFIP3 conducted a comprehensive 18-month observational study over the Northeast U.S. outer continental shelf, a high-use coastal zone, using a 3D multiscale sensor array to highly resolve the temporal, vertical, and horizontal structure of the coupled atmospheric and oceanic boundary layers. Multiple land-based study sites adjacent to the coastal ocean observed surface meteorology and vertical profiles of atmospheric properties via passive infrared and microwave radiometers, active lidars and radars, and radiosondes. At sea, an array of surface flux buoys and two vertical profiling lidar buoys observed both atmospheric and oceanic properties, augmented by land-based oceanographic radar systems and routine ship-based surveys. Intensive observations of the marine atmospheric boundary layer over the ocean was done from an air-sea interaction flux tower and extended deployments of a large autonomous barge platform. Numerous critical forecasting phenomena were observed that are being evaluated within regional coupled and uncoupled modeling systems, including the National Oceanic and Atmospheric Administration's foundational High-Resolution Rapid Refresh forecast model.

Kirincich, Anthony↗
DOE OSTI2020

Roadmap on multiscale materials modeling

Modeling and simulation is transforming modern materials science, becoming an important tool for the discovery of new materials and material phenomena, for gaining insight into the processes that govern materials behavior, and, increasingly, for quantitative predictions that can be used as part of a design tool in full partnership with experimental synthesis and characterization. Modeling and simulation is the essential bridge from good science to good engineering, spanning from fundamental understanding of materials behavior to deliberate design of new materials technologies leveraging new properties and processes. This Roadmap presents a broad overview of the extensive impact computational modeling has had in materials science in the past few decades, and offers focused perspectives on where the path forward lies as this rapidly expanding field evolves to meet the challenges of the next few decades. The Roadmap offers perspectives on advances within disciplines as diverse as phase field methods to model mesoscale behavior and molecular dynamics methods to deduce the fundamental atomic-scale dynamical processes governing materials response, to the challenges involved in the interdisciplinary research that tackles complex materials problems where the governing phenomena span different scales of materials behavior requiring multiscale approaches. The shift from understanding fundamental materials behavior to development of quantitative approaches to explain and predict experimental observations requires advances in the methods and practice in simulations for reproducibility and reliability, and interacting with a computational ecosystem that integrates new theory development, innovative applications, and an increasingly integrated software and computational infrastructure that takes advantage of the increasingly powerful computational methods and computing hardware.

36 MATERIALS SCIENCE↗
DOE OSTI2020

An energy-based coupling approach to nonlocal interface problems

Nonlocal models provide accurate representations of physical phenomena ranging from fracture mechanics to complex subsurface flows, where traditional partial differential equations fail to capture effects caused by long-range forces at the microscale and mesoscale. However, the application of nonlocal models to problems involving interfaces such as multimaterial simulations and fluid-structure interaction, is hampered by the lack of a rigorous nonlocal interface theory needed to support numerical developments. In this paper, we use an energy-based approach to develop a mathematically rigorous nonlocal interface theory which provides a physically consistent extension of the classical perfect interface PDE formulation. Numerical examples validate the proposed framework and demonstrate the scope of our theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Benchmark problems for the Mesoscale Multiphysics Phase Field Simulator (MEMPHIS)

This report details the current benchmark results to verify, validate and demonstrate the capabilities of the in-house multi-physics phase-field modeling framework Mesoscale Multiphysics Phase Field Simulator (MEMPHIS) developed at the Center for Integrated Nanotechnologies (CINT). MEMPHIS is a general phase-field capability to model various nanoscience and materials science phenomena related to microstructure evolution. MEMPHIS has been benchmarked against a suite of reported classical phase-field benchmark problems to verify and validate the correctness, accuracy and precision of the models and numerical methods currently implemented into the code.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

An energy-based coupling approach to nonlocal interface problems.

Nonlocal models provide accurate representations of physical phenomena ranging from fracture mechanics to complex subsurface flows, settings in which traditional partial differential equation models fail to capture effects caused by long-range forces at the microscale and mesoscale. However, the application of nonlocal models to problems involving interfaces, such as multimaterial simulations and fluid-structure interaction, is hampered by the lack of a physically consistent interface theory which is needed to support numerical developments and, among other features, reduces to classical models in the limit as the extent of nonlocal interactions vanish. In this paper, we use an energy-based approach to develop a formulation of a nonlocal interface problem which provides a physically consistent extension of the classical perfect interface formulation for partial differential equations. Numerical examples in one and two dimensions validate the proposed framework and demonstrate the scope of our theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗