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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Advancing simulations of coupled electron and phonon nonequilibrium dynamics using adaptive and multirate time integration

Electronic structure calculations in the time domain provide a deeper understanding of nonequilibrium dynamics in materials. The real-time Boltzmann equation (rt-BTE), used in conjunction with accurate interactions computed from first principles, has enabled reliable predictions of coupled electron and lattice dynamics. However, the timescales and system sizes accessible with this approach are still limited, with two main challenges being the different timescales of electron and phonon interactions and the cost of computing collision integrals. As a result, only a few examples of these calculations exist, mainly for two-dimensional (2D) materials. Here we leverage adaptive and multirate time integration methods to achieve a major step forward in solving the coupled rt-BTEs for electrons and phonons. Relative to conventional (non-adaptive) time-stepping, our approach achieves a 10x speedup for a target accuracy, or greater accuracy by 3–6 orders of magnitude for the same computational cost, enabling efficient calculations in both 2D and bulk materials. This efficiency is showcased by computing the coupled electron and lattice dynamics in graphene up to ~100 ps, as well as modeling ultrafast lattice dynamics and thermal diffuse scattering maps in bulk materials (silicon and gallium arsenide). In addition to improved efficiency, our adaptive method can resolve the characteristic rates of different physical processes, thus naturally bridging different timescales. This enables simulations of longer timescales and provides a framework for modeling multiscale dynamics of coupled degrees of freedom in matter. Our work opens new opportunities for quantitative studies of nonequilibrium physics in materials, including driven lattice dynamics with phonons coupled to electrons, spin, and other degrees of freedom.

Yao, Jia [California Institute of Technology (CalT↗
DOE OSTI2025

Gas-mediated defect engineering in earth-abundant Mn-rich layered oxides for non-aqueous sodium-based batteries

Gases are often by-products of battery materials during cell formation and degradation, affecting the cycle life and safety of rechargeable batteries. However, understanding gas-mediated (electro)-chemical reactions and nanoscale structural transformations during the synthesis of battery electrode materials remains challenging because of the lack of suitable characterization routes and the complexity of the interplay between thermodynamics and kinetics. Here, in this study, we use operando synchrotron X-ray diffraction, in situ transmission X-ray microscopy and multiscale modelling to elucidate the reaction pathways and microstructural defect development of earth-abundant Mn-rich layered oxides as positive electrode materials for sodium-based batteries. In particular, we demonstrate the dominant role of CO 2 over O 2 and H 2 O (g) in modulating the competition between entropy and enthalpy during solid-state synthesis. Using Ni 0.25 Mn 0.75 CO 3 as a model precursor, we reveal that CO 2 generation favours the formation of entropy-driven metastable intermediates, suppresses closed pore/nanovoids formation and decreases chemical heterogeneity and residual lattice strain of Mn-rich layered oxides during the synthesis. This result motivates a fast-sintering strategy to promote CO 2 release, which ultimately leads to improved chemo-mechanical and electrochemical stability of the Mn-rich positive electrodes when tested in non-aqueous Na metal coin cells.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High temperature gamma radiation-induced chromium redox chemistry via in situ spectroscopic measurements

Chromium ions can make their way into the primary coolant of nuclear power reactors from the corrosion of stainless-steel reactor components, decreasing the material's corrosion resistance and resulting in increased transport of further corrosion products. Despite these potential effects, the radiation-induced redox speciation of chromium ions in aqueous solution is not well understood, especially at the elevated temperatures experienced by reactor coolants. Here, in the present work, we report new experimental results demonstrating that in aerated aqueous solution, the radiolytic oxidation of Cr(III) to Cr(VI) occurs at pH 4, while the reduction of Cr(VI) to Cr(III) occurs at pH 2. The oxidation of Cr(III) is primarily attributed to the reaction of the hydroxyl radical (˙OH) with the Cr(OH) 2+ species, while the reduction of Cr(VI) is attributed to reactions involving the hydrated electron (e aq - ) and hydrogen atom (H˙). Additionally, the steady-state equilibrium yield of Cr(VI) from the gamma irradiation of pH 4 Cr(III) solutions decreased with increasing temperature (over a range of 37–195 °C). This observation indicates that the activation energy of the Cr(VI) reduction reactions is higher than that for the Cr(III) oxidation reactions, such that it becomes relatively more favorable at higher temperatures. Overall, these data are important for the development of complementary multiscale models for the prediction of metal ion speciation in high temperature radiation environments.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

An efficient protocol for excited states of large biochromophores

Efficient energy transport in photosynthetic antenna is a long-standing source of inspiration for artificial light harvesting materials. However, characterizing the excited states of the constituent chromophores poses a considerable challenge to mainstream quantum chemical and semiempirical excited state methods due to their size and complexity and the accuracy required to describe small but functionally important changes in their properties. In this paper, we explore an alternative approach to calculating the excited states of large biochromophores, exemplified by a specific method for calculating the Q y transition of bacteriochlorophyll a, which we name Chl-xTB. Using a diagonally dominant approximation to the Casida equation and a bespoke parameterization scheme, Chl-xTB can match time-dependent density functional theory’s accuracy and semiempirical speed for calculating the potential energy surfaces and absorption spectra of chlorophylls. We demonstrate that Chl-xTB (and other prospective realizations of our protocol) can be integrated into multiscale models, including concurrent excitonic and point-charge embedding frameworks, enabling the analysis of biochromophore networks in a native environment. We exploit this capability to probe the low-frequency spectral densities of excitonic energies and interchromophore interactions in the light harvesting antenna protein LH2 (light harvesting complex 2). The impact of low-frequency protein motion on interchromophore coupling and exciton transport has routinely been ignored due to the prohibitive costs of including it in simulations. Our results provide a more rigorous basis for continued use of this approximation by demonstrating that exciton transition energies are unaffected by low-frequency vibrational coupling to exciton interaction energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Anomalous phase separation in a correlated electron system: Machine-learning–enabled large-scale kinetic Monte Carlo simulations

Significance Phase separation is crucial to the functionalities of many correlated electron materials with notable examples including colossal magnetoresistance in manganites and high- T c superconductivity in cuprates. However, the nonequilibrium phase-separation dynamics in such systems are poorly understood theoretically, partly because the required multiscale modeling is computationally very demanding. With the aid of machine-learning methods, we have achieved large-scale dynamical simulations in a representative correlated electron system. We observe an unusual relaxation process that is beyond the framework of classical phase-ordering theories. We also uncover a correlation-induced freezing behavior, which could be a generic feature of phase separation in correlated electron systems.

Zhang, Sheng↗
DOE OSTI2022

Mesoscale structural gradients in human tooth enamel

The outstanding mechanical and chemical properties of dental enamel emerge from its complex hierarchical architecture. An accurate, detailed multiscale model of the structure and composition of enamel is important for understanding lesion formation in tooth decay (dental caries), enamel development (amelogenesis) and associated pathologies (e.g., amelogenesis imperfecta or molar hypomineralization), and minimally invasive dentistry. Although features at length scales smaller than 100 nm (individual crystallites) and greater than 50 µm (multiple rods) are well understood, competing field of view and sampling considerations have hindered exploration of mesoscale features, i.e., at the level of single enamel rods and the interrod enamel (1 to 10 µm). Here, we combine synchrotron X-ray diffraction at submicrometer resolution, analysis of crystallite orientation distribution, and unsupervised machine learning to show that crystallographic parameters differ between rod head and rod tail/interrod enamel. This variation strongly suggests that crystallites in different microarchitectural domains also differ in their composition. Thus, we use a dilute linear model to predict the concentrations of minority ions in hydroxylapatite (Mg 2+ and CO 3 2- /Na + ) that plausibly explain the observed lattice parameter variations. While differences within samples are highly significant and of similar magnitude, absolute values and the sign of the effect for some crystallographic parameters show interindividual variation that warrants further investigation. In conclusion, by revealing additional complexity at the rod/interrod level of human enamel and leaving open the possibility of modulation across larger length scales, these results inform future investigations into mechanisms governing amelogenesis and introduce another feature to consider when modeling the mechanical and chemical performance of enamel.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

The case for digital twins in metal additive manufacturing

The digital twin (DT) is a relatively new concept that is finding increased acceptance in industry. A DT is generally considered as comprising a physical entity, its virtual replica, and two-way digital data communications in-between. Its primary purpose is to leverage the process intelligence captured within digital models—or usually their faster-solving surrogates—towards generating increased value from the physical entities. The surrogate models are created using machine learning based on data obtained from the field, experiments and digital models, which may be physics-based or statistics-based. Anomaly detection and correction, and diagnostic closed-loop process control are examples of how a process DT can be deployed. In the manufacturing industry, its use can achieve improvements in product quality and process productivity. Metal additive manufacturing (AM) stands to gain tremendously from the use of DTs. This is because the AM process is inherently chaotic, resulting in poor repeatability. However, a DT acting in a supervisory role can inject certainty into the process by actively keeping it within bounds through real-time control commands. Closed-loop feedforward control is achieved by observing the process through sensors that monitor critical parameters and, if there are any deviations from their respective optimal ranges, suitable corrective actions are triggered. The type of corrective action (e.g. a change in laser power or a modification to the scanning speed) and its magnitude are determined by interrogating the surrogate models. Because of their artificial intelligence (AI)-endowed predictive capabilities, which allow them to foresee a future state of the physical twin (e.g. the AM process), DTs proactively take context-sensitive preventative steps, whereas traditional closed-loop feedback control is usually reactive. Apart from assisting a build process in real-time, a DT can help with planning the build of a part by pinpointing the optimum processing window relevant to the desired outcome. Again, the surrogate models are consulted to obtain the required information. In this article, we explain how the application of DTs to the metal AM process can significantly widen its application space by making the process more repeatable (through quality assurance) and cheaper (by getting builds right the first time).

36 MATERIALS SCIENCE↗
DOE OSTI2022

Irradiation damage concurrent challenges with RAFM and ODS steels for fusion reactor first-wall/blanket: a review

Reduced activation ferritic martensitic (RAFM) and oxide dispersion strengthened (ODS) steels are the most promising candidates for fusion first-wall/blanket (FW/B) structures. The performance of these steels will deteriorate during service due to neutron damage and transmutation-induced gases, such as helium/hydrogen, at elevated operating temperatures. Here, after highlighting the operating conditions of fusion reactor concepts and a brief overview, the main irradiation-induced degradation challenges associated with RAFM/ODS steels are discussed. Their long-term degradation scenarios such as (a) low-temperature hardening embrittlement (LTHE)—including dose-temperature dependent yield stress, tensile elongations, necking ductility, test temperature effect on hardening, Charpy impact ductile-to-brittle transition temperature and fracture toughness, (b) intermediate temperature cavity swelling, (c) the effect of helium on LTHE and cavity swelling, (d) irradiation creep and (e) tritium management issues are reviewed. The potential causes of LTHE are discussed, which highlights the need for advanced characterisation techniques. The mechanical properties, including the tensile/Charpy impact of RAFM and ODS steels, are compared to show that the current generation of ODS steels also suffers from LTHE, and shows irradiation hardening up to high temperatures of ~400 °C–500 °C. To minimise this, future ODS steel development for FW/B-specific application should target materials with a lower Cr concentration (to minimise α'), and minimise other elements that could form embrittling phases under irradiation. RAFM steel-designing activities targeting improvements in creep and LTHE are reviewed. The need to better understand the synergistic effects of helium on the thermo-mechanical properties in the entire temperature range of FW/B is highlighted. Because fusion operating conditions will be complex, including stresses due to the magnetic field, primary loads like coolant pressure, secondary loads from thermal gradients, and due to spatial variation in damage levels and gas production rates, an experimentally validated multiscale modelling approach is suggested as a pathway to future reactor component designing such as for the fusion neutron science facility.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Toward durable stacks: glass-ceramic sealants for intermediate-temperature protonic ceramic electrochemical systems

Protonic ceramic electrochemical cells (PCECs) are emerging as promising technologies for efficient energy conversion and hydrogen production because they operate at intermediate temperatures with improved efficiency and durability compared with conventional solid oxide electrochemical cells. However, the long-term reliability and commercialization of PCEC stacks remain strongly limited by the performance of sealants, which are required to maintain gas tightness, electrical insulation, and mechanical integrity under harsh thermal and chemical environments. Among various sealing approaches, glass-ceramic sealants are considered the most practical and scalable due to their excellent wettability, chemical tunability, and strong interfacial adhesion. This review provides a comprehensive overview of recent advances in glass-ceramic sealants for intermediate-temperature protonic ceramic electrochemical systems. The fundamental design principles of sealant compositions are first discussed, followed by recent developments in deposition methods, sintering strategies, surface treatments, and degradation monitoring techniques. Particular attention is given to the unique challenges associated with PCEC operating conditions, including hydrothermal degradation, interfacial reactions with barium-containing electrolytes, and thermal mismatch. Finally, future opportunities involving sustainable materials, multiscale modeling, additive manufacturing, and artificial intelligence-assisted sealant optimization are highlighted.

glass–ceramic sealants↗
DOE OSTI2021

Multiscale Microtubule Dynamics in Active Nematics

In microtubule-based active nematics, motor-driven extensile motion of microtubule bundles powers chaotic large-scale dynamics. We quantify the interfilament sliding motion both in isolated bundles and in a dense active nematic. The extension speed of an isolated microtubule pair is comparable to the molecular motor stepping speed. In contrast, the net extension in dense 2D active nematics is significantly slower; the interfilament sliding speeds are widely distributed about the average and the filaments exhibit both contractile and extensile relative motion. These measurements highlight the challenge of connecting the extension rate of isolated bundles to the multimotor and multifilament interactions present in a dense 2D active nematic. Furthermore, they also provide quantitative data that is essential for building multiscale models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Correlated anharmonicity and dynamic disorder control carrier transport in halide perovskites

Halide pervoskites are an important class of semiconducting materials that hold great promise for optoelectronic applications. In this work we investigate the relationship between vibrational anharmonicity and dynamic disorder in this class of solids. Via a multiscale model parametrized from first-principles calculations, we demonstrate that the non-Gaussian lattice motion in halide perovskites is microscopically connected to the dynamic disorder of overlap fluctuations among electronic states. This connection allows us to rationalize the emergent differences in temperature-dependent mobilities of prototypical MAPbI 3 and MAPbBr 3 compounds across structural phase transitions, in agreement with experimental findings. In conclusion, our analysis suggests that the details of vibrational anharmonicity and dynamic disorder can complement known predictors of electronic conductivity and can provide structure-property guidelines for the tuning of carrier transport characteristics in anharmonic semiconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Temperature dependence of vacancy/self-interstitial recombination volumes in copper

We use molecular dynamics to calculate rate coefficients for recombination of vacancies with self-interstitial atoms (SIAs) in Cu at temperatures from 300 to 700 K. From these results, we calculate vacancy/SIA recombination volumes and find that they decrease from around 290 (where is one atomic volume) at 300 K to 160 at 500 K and above. By counting the number of distinct pathways by which a stable SIA may migrate to a site of spontaneous recombination with a nearby vacancy, we find a lower bound estimate of 168 for the recombination volume. We furthermore rationalize its temperature dependence based on differences between the activation energies for recombination and SIA migration. Furthermore, our work sheds light on the fundamental nature of the recombination volume and provides information that may be incorporated into multiscale models of radiation response in solids.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The Method of Finite Averages

The Method of Finite Averages (MoFA) is a rigorous multiscale modeling methodology for efficiently modeling multi-physical phenomena in heterogeneous porous media. The code developed in this project aims to perform the numerical calculations required to formulate, implement, and verify MoFA models for Earth and Energy systems (i.e., model verification refers to performing fully-resolved simulations of the systems and comparing their results to those of the models). In general, MoFA transforms partial differential equations (PDEs) describing the fine-scale physics of a system into coupled ordinary differential equations (ODEs)---in time---that describe the coarse-scale---or "average"---physical behaviors of the system. This transformation significantly expedites system simulation, as the coarse-scale ODEs involve vastly fewer degrees of freedom than the fine-scale PDEs. The code developed under this project will allow users to 1.) generate system geometries and numerical meshes, 2.) solve the PDE and ODE systems required for MoFA model formulation and implementation, 3.) solve the PDE systems required to obtain fully-resolved simulation results for model verification, and 4.) compare and plot results (e.g., the model and fully-resolved simulation solutions, the error between the solutions, etc.).

Pietrzyk, KyleM [Lawrence Livermore National Labor↗
DOE OSTI2019

The Second Wind Forecast Improvement Project (WFIP 2): General Overview

In 2015 the U.S. Department of Energy initiated a four-year study, the second Wind Forecast Improvement Project (WFIP 2), to improve the representation of boundary-layer physics and related processes in mesoscale models for better wind and wind power forecasts. This goal challenges numerical weather prediction models in complex terrain due to inherent assumptions underlying their boundary-layer parameterizations. The WFIP 2 effort involved the wind industry, universities, NOAA, and DOE's national laboratories in an integrated observational and modeling study. Observations spanned 18-months to assure a full annual cycle of continuously recorded observations from remote-sensing and in situ measurement systems. The study area comprised the Columbia Basin of eastern Washington and Oregon, containing more than 4 GW of installed wind capacity; nests of observational systems captured important atmospheric scales from mesoscale to NWP sub-grid scale. Model improvements targeted NOAA's High-Resolution Rapid Refresh (HRRR) model to facilitate transfer of improvements to NWS operational forecast models. This paper describes the general WFIP 2 scope and objectives, the particular scientific challenges of improving wind forecasts in complex terrain, early successes of the project, and an integrated approach to archiving observations and model output. It provides an introduction for a set of more detailed BAMS papers addressing WFIP 2 observational science, modeling challenges and solutions, practical transfer of boundary layer advances to industry use, and advances in coupling improved mesoscale models to microscale models that can represent interactions between wind plants and the atmosphere.

WFIP2, boundary layer, complex terrain, forecastin↗
DOE OSTI2022

Multiscale affinity maturation simulations to elicit broadly neutralizing antibodies against HIV

The design of vaccines against highly mutable pathogens, such as HIV and influenza, requires a detailed understanding of how the adaptive immune system responds to encountering multiple variant antigens (Ags). Here, we describe a multiscale model of B cell receptor (BCR) affinity maturation that employs actual BCR nucleotide sequences and treats BCR/Ag interactions in atomistic detail. We apply the model to simulate the maturation of a broadly neutralizing Ab (bnAb) against HIV. Starting from a germline precursor sequence of the VRC01 anti-HIV Ab, we simulate BCR evolution in response to different vaccination protocols and different Ags, which were previously designed by us. The simulation results provide qualitative guidelines for future vaccine design and reveal unique insights into bnAb evolution against the CD4 binding site of HIV. Our model makes possible direct comparisons of simulated BCR populations with results of deep sequencing data, which will be explored in future applications.

Conti, Simone (ORCID:000000017986567X)↗
DOE OSTI2023

Geospatial Information, Metadata, and Maps for Global River Corridor Science Focus Area Sites (v5)

This dataset provides geospatial information, metadata, and maps for the Pacific Northwest National Laboratory (PNNL) River Corridor Science Focus Area (RC-SFA; https://www.pnnl.gov/projects/river-corridor) sites. The RC-SFA works to transform understanding of spatial and temporal dynamics in river corridor hydrobiogeochemical functions from molecular reaction to watershed and basin scales. The knowledge we gain is used to formulate and test hypotheses and to improve mechanistic representation of river corridor processes and their response to disturbances in multiscale models of integrated hydrobiogeochemical function. The data provided includes Site ID, latitude, longitude, stream name, and common ID (COMID) for sites used across the RC-SFA. The COMID can be used to find and download data from NHDPlus (https://www.epa.gov/waterdata/nhdplus-national-hydrography-dataset-plus) and other platforms. The sites included are non-exhaustive. Sites (including past sites) will be added to this data package in the future. Data generated from the RC SFA can be accessed at https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA. This data package was originally published in April 2023. It was updated in June 2023 (v2; modified files), December 2023 (v3; modified files), January 2025 (v4; modified files), and December 2025 (v5; modified files). See the change history section in the readme for more details. This dataset is comprised of one main data folder. The data folder consists of (1) file-level metadata; (2) data dictionary; (3) readme; (4) methods codes; (5) geospatial information for all RC SFA sites including International Generic Sample Number (IGSN); (6) maps of all sites and sites in Washington State, USA; and (7) a subfolder with the shapefile of all sites. All files are .csv, .pdf, .shp, .cpg, .dbf, .prj, .qmd, or .shx. We thank the Confederated Tribes and Bands of the Yakama Nation for access to field locations where some data were collected in Washington state. We also thank the Yakama Nation Tribal Council and Yakama Nation Fisheries for working with us to facilitate sample collection and optimization of data usage according to their values and worldview.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Theory and Simulation of Nanoscale Phenomena

The Center for Integrated Nanotechnologies (CINT) is a Department of Energy/Office of Science Nanoscale Science Research Center (NSRC), operating as a national user facility devoted to establishing the scientific principles that govern nanoscale integration. Nanoscale integration is defined as assembling diverse nanoscale materials across length scales to design and achieve new properties and functionality. The CINT Theory and Simulation of Nanoscale Phenomena thrust is the component of CINT dedicated to developing and applying theory to enable nanoscale integration. Our focus is on understanding and simulating the unique behavior of integrated materials and systems with nanoscale structure. This mission is achieved through collaborations with CINT Users, between thrust scientists, and with CINT scientists from other thrusts. Our research is focused on three science directions that together form the basis for integration at the nanoscale, namely (i) Hierarchical structure and dynamics in soft matter, (ii) Excitation and Transport in Nanostructured Systems, and (iii) Emergent phenomena at surfaces and interfaces. A broad spectrum of techniques is developed and applied including continuum fluid theory, atomistic and coarse-grained molecular dynamics simulations, static and dynamic electronic structure calculations, multiscale modeling, low-energy effective Hamiltonian methods, and perturbative and exact quantum many-body approaches. These tools are applied to physical systems of interest to CINT Users, the other CINT thrusts, and the general scientific community with the goals of understanding and controlling the interactions between nanoscale building blocks to assemble specific integrated structures, controlling energy transfer and other interactions over multiple length scales, and designing and exploiting the interactions within assembled structures to achieve new materials functionality.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Deformation Mechanisms at Grain Boundaries in Polycrystals

Grain boundaries (GBs) are important sources of deformation accommodation and strengthening in polycrystalline materials. Grain boundary sliding is a deformation mechanism that is known to activate at high temperatures, low strain rates, and for materials with small grain sizes. While crystalline slip has been extensively studied, investigations of grain boundary sliding has been mostly restricted to nanocrystalline materials, symmetric or synthetic GBs, and loading in high-temperature environments. This study is aimed at improving our understanding of the coupling between deformation mechanism relationships, namely between slip-GB interaction and grain boundary sliding, by means of a combined high-resolution experimental characterization in conjunction with multiscale modeling. The material of choice in the present study is high-purity aluminum with a through-the-specimen-thickness grain structure. Digital image correlation experiments are performed to measure 2D strains relative to the microstructural features. These experiments, performed at various load steps, can resolve individual slip bands and the onset of grain boundary sliding. Onset of grain boundary sliding is observed in the first loadstep (the first loadstep was collected just after macroscopic yield), which suggests that the mechanism is driven by high stress as opposed to only being active to accommodate large values of plastic strain. Further, grain boundary sliding is observed in cases where slip impingement is present, as well as at boundaries that do not interact with obvious slip events. A temperature-dependent crystal plasticity model is used to study the constitutive response, which is then compared to full-field strain response experimentally obtained at the microscale-level. From this analysis, it is determined that a combination of the resolved shear stress at the grain boundary plane and boundary straightness form a set of criteria for predicting sliding propensity. Further, the GBs characterized from the experiments are exactly reproduced in a molecular dynamics framework as bicrystal systems, and the underlying atomistic scale mechanisms for pure sliding are studied. It is seen that GBs in the present study undergo sliding similar to a fluid-like flow. To study slip and sliding interaction, notches are introduced to facilitate dislocation emission and eventual interaction with the sliding GB. It was seen that slipGB interaction causes local increases in stress concentration, and a subsequent increase in the local sliding rate. These atomistic scale insights are used to inform a modified 3 crystal plasticity model with explicit GB elements and additional degrees of freedom to include GB sliding. The modified model results in improved predictions of deformation near the GBs than a conventional crystal plasticity model. These results improve the sophistication and accuracy of deformation modeling by establishing a set of criteria to describe the grain boundary sliding mechanism and help better predict micromechanical quantities near the grain boundaries.

36 MATERIALS SCIENCE↗