Search NASA⌕ Search

SEARCH · Search NASA

Results for “Material Modeling”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Three-dimensional full-field velocity measurements in shock compression experiments using stereo digital image correlation

Shock compression plate impact experiments conventionally rely on point-wise velocimetry measurements based on laser-based interferometric techniques. This study presents an experimental methodology to measure the free surface full-field particle velocity in shock compression experiments using high-speed imaging and three-dimensional (3D) digital image correlation (DIC). The experimental setup has a temporal resolution of 100 ns with a spatial resolution varying from 90 to 200 μm/pixel. Experiments were conducted under three different plate impact configurations to measure spatially resolved free surface velocity and validate the experimental technique. First, a normal impact experiment was conducted on polycarbonate to measure the macroscopic full-field normal free surface velocity. Second, an isentropic compression experiment on Y-cut quartz–tungsten carbide assembly is performed to measure the particle velocity for experiments involving ramp compression waves. To explore the capability of the technique in multiaxial loading conditions, a pressure shear plate impact experiment was conducted to measure both the normal and transverse free surface velocities under combined normal and shear loading. The velocities measured in the experiments using digital image correlation are validated against previous data obtained from laser interferometry. Numerical simulations were also performed using established material models to compare and validate the experimental velocity profiles for these different impact configurations. The novel ability of the employed experimental setup to measure full-field free surface velocities with high spatial resolutions in shock compression experiments is demonstrated for the first time in this work.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Modeling transient edge plasma transport with dynamic recycling

The work presents numerical simulation studies of the role that dynamic plasma recycling on the main wall and divertor target surfaces plays in transient edge plasma transport phenomena, such as edge localized modes (ELMs). The studies are performed by coupling the edge plasma transport code UEDGE [Rognlien et al., J. Nucl. Mater. 196–198, 347 (1992)] and the wall reaction–diffusion transport code FACE [Smirnov et al., Fusion Sci. Technol. 71, 75 (2017)]. The two-dimensional, time-dependent, two-way coupling of the codes, in a realistic tokamak geometry, is accomplished using the Integrated Plasma Simulator framework [Elwasif et al., in 18th Euromicro Conference on Parallel, Distributed and Network-Based Processing (PDP 2010), Pisa, Italy (IEEE, 2010), pp. 419–427] for all modeled material plasma boundaries. The simulations show that dynamic plasma recycling has substantially different characteristics on the main wall and on the divertor plates. It is demonstrated that during an ELM cycle the outer wall can dynamically absorb and release a number of particles comparable to that expelled by the ELM from the core plasma, by far exceeding the dynamic retention capacity of the divertor surfaces. The resulting evolution of the edge and divertor plasma conditions during an ELM cycle is analyzed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Role of dislocations on martensitic transformation temperatures and microstructure: A molecular dynamics study

Microstructure and defects strongly affect martensitic transformations in metallic alloys. Significant progress has been made in understanding the atomic-level processes that control the role of grain boundaries and precipitates in these solid-to-solid phase transformations. Yet, the role of dislocations and their structures on martensitic transformation temperature and the resulting microstructure remains unclear. Therefore, we used large-scale molecular dynamics simulations to study the forward and reverse transformation of a martensitic material modeled after Ni63Al37 under cyclic thermal loading. The simulations reveal that dislocations in the austenite phase act as one-dimensional seeds for the martensite phase, which is present at temperatures significantly above the martensite start value. We find a reduction in the dislocation density during cyclic thermal loading, which results in the increase in martensite and austenite transition temperatures, in agreement with experiments. Importantly, we extracted a critical martensitic nuclei size for developing stable domains and found that relatively low dislocation densities are needed to grow independent martensitic variants resulting in a multi-domain structure.

Physics↗
DOE OSTI2026

Magnetic field dependence of the spin fluctuations in CeCu 5.8 ⁢Ag 0.2

Quantum phase transitions are among the most intriguing phenomena that can occur when the electronic ground state of correlated metals are tuned by external parameters such as pressure, magnetic field, or chemical substitution. Such transitions between distinct states of matter are driven by quantum fluctuations, and can give rise to macroscopically coherent phases that are at the forefront of condensed matter research. However, the nature of the critical fluctuations, and thus the fundamental physics controlling many quantum phase transitions, remain poorly understood in numerous strongly correlated metals. Here we study the model material CeCu 5.8⁢ Ag 0.2 to gain insight into the implications of critical fluctuations originating from different regions in reciprocal space. By employing an external magnetic field along the crystallographic 𝑎 and 𝑐 axis as auxiliary tuning parameter, we observe a pronounced anisotropy in the suppression of the quantum critical fluctuations, reflecting the spin anisotropy of the long-range ordered ground state at larger silver concentration. Coupled with the temperature dependence of the quantum fluctuations, these results suggest that the quantum phase transition in CeCu 5.8⁢ Ag 0.2 is driven by three-dimensional spin-density wave fluctuations.

Boraley, Xavier [Paul Scherrer Inst. (PSI), Villig↗
DOE OSTI2024

Spin-flop coupling at L⁢a 0.5 ⁢S⁢r 0.5 ⁢Fe⁢O 3 /L⁢a 0.7⁢ S⁢r 0.3 ⁢Mn⁢O 3 interfaces

Antiferromagnetic (AFM) spintronics offer several benefits compared to their ferromagnetic (FM) counterparts, such as high storage capacity and faster processing speed, however, difficulties in manipulating and detecting the AFM moments impede their implementation. Spin-flop coupling, the interfacial perpendicular coupling between FM and AFM moments, can be utilized to control the orientation of AFM moments with the application of moderate magnetic fields on the scale of tenths of a Tesla. Here, in this work, epitaxial bilayers of AFM La 0.5 Sr 0.5 FeO 3 (LSFO)/FM La 0.7 Sr 0.3 MnO 3 (LSMO) with fixed LSMO thickness (~85 u.c.) and LSFO thicknesses varying from 10 to 50 u.c. were investigated to determine the effect of Sr doping and La 1-x Sr x FeO 3 magnetocrystalline anisotropy on the strength of spin-flop coupling. X-ray magnetic linear dichroism demonstrated that the spin-flop coupling strength decreased with increasing LSFO layer thickness, persisting at a thickness of 50 u.c. (~20 nm). Furthermore, photoemission electron microscopy revealed a domain-by-domain correlation between the FM and AFM domains consistent with the perpendicular orientation dictated by spin-flop coupling. These results demonstrate that LSFO/LSMO bilayers have the potential to serve as a model materials system for AFM spin transport measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Efficient perturbation-tracking method for directly probing the spectral phonon properties from molecular dynamics simulations

Existing methods for directly extracting the spectral phonon properties from molecular dynamics (MD) simulations, like the normal mode analysis (NMA) and spectral energy density analysis, all require a very long simulation time to produce reliable results with good convergence. So far, these methods are mainly applied in studies using small systems and with empirical potentials, as the heavy computational load has greatly hindered their further applications. Here we propose a perturbation-tracking (PT) method for directly probing the mode-wise phonon anharmonic frequencies and lifetimes. We show that results obtained from our method are in excellent agreement with those from the conventional NMA approach, using Si as the model material system. Comparing with the NMA approach, the PT method offers a greater accuracy and significant improvement of efficiency. It takes an average of two orders of magnitude and up to three orders of magnitude less simulation time to obtain the same lifetime result of a phonon mode with intermediate to high accuracy. Meanwhile, our method preserves all the dynamics of probed phonon mode from a particular state, which means it is capable of studying the transient thermal transport processes in a nonequilibrium system. Besides the exceptional efficiency, our method also comes with freedom to choose to probe only those modes of interest. This makes it ideal for use with large systems and in computationally demanding applications, such as ab initio MD simulations. Moreover, the PT method we propose here is very straightforward and easy to implement.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Floquet engineering of polaritonic amplification in dispersive photonic time crystals

In this study, we investigate the dynamics of dispersive photonic time crystals (PTCs) and their potential applications for controlling light-matter interaction. Using the Lorentz-Drude as dispersive material model, we analyze the effects of periodic modulation of dispersion parameters through both theoretical and numerical analysis, revealing the emergence of hybrid bandgaps from the interaction of polaritonic branches with distinctive characteristics. Our study demonstrates that dispersive PTCs offer novel excitation channels and amplification possibilities, that require lower modulation frequencies compared to nondispersive systems thus alleviating experimental challenges for the realization of PTCs in the optical regime. These findings pave the way for advancements in polaritonic lasing and resonant Raman scattering.

Classical optics↗
DOE OSTI2026

Monte Carlo Simulations of Crystal Defects in Open Ensembles

Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. This longstanding challenge is overcome with a new Hamiltonian Monte Carlo method that samples energy-biased gradual transformations. In conclusion, the method enables free energy calculations for nonideal point defects and the direct prediction of finite-temperature interface structures.

Grain boundaries↗
DOE OSTI2017

XDesign : An open-source software package for designing X-ray imaging phantoms and experiments

Here, the development of new methods or utilization of current X-ray computed tomography methods is impeded by the substantial amount of expertise required to design an X-ray computed tomography experiment from beginning to end. In an attempt to make material models, data acquisition schemes and reconstruction algorithms more accessible to researchers lacking expertise in some of these areas, a software package is described here which can generate complex simulated phantoms and quantitatively evaluate new or existing data acquisition schemes and image reconstruction algorithms for targeted applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Heterogeneous Hierarchical Workflow Composition

Workflow systems promise scientists an automated end-to-end path from hypothesis to discovery. However, expecting any single workflow system to deliver such a wide range of capabilities is impractical. A more practical solution is to compose the end-to-end workflow from more than one system. With this goal in mind, the integration of task-based and in situ workflows is explored, where the result is a hierarchical heterogeneous workflow composed of subworkflows, with different levels of the hierarchy using different programming, execution, and data models. Materials science use cases demonstrate the advantages of such heterogeneous hierarchical workflow composition.

distributed workflows↗
DOE OSTI2018

Single Crystalline Substrates for III-V Growth via Exfoliation of Bulk Single Crystals

To enable widespread deployment of GaAs PV, the cost of single crystal substrates must be dramatically reduced. Here we present an indium-bonded exfoliation technique that produces substrates for III-V growth by exfoliation of macroscopic single crystals. Beginning with a search of available substrates, we identified several model materials that are lattice matched to III-Vs. Bi 2 Se 3 single crystals were grown via the Bridgman technique in order to demonstrate our exfoliation method. From a centimeter diameter single crystal, up to eleven substrates with RMS roughness of 0.04 nm in a 20x20 micron region were exfoliated using this method. Large area AFM scans determined a terrace length of 72 um between step edges. Thicknesses were determined to range from 40-160 um using cross-sectional SEM. This exfoliation technique opens the door to the widespread study of layered materials as epitaxial substrates.

14 SOLAR ENERGY↗
DOE OSTI2018

A rational asymmetric hollow fiber membrane for oxygen permeation

Abstract A typical oxygen permeation hollow fiber membrane fabricated by phase inversion‐based extrusion process demonstrates heterogeneous porous microstructures, in which the surface layer with relatively low porosity is used as a separation layer after sintering. It is usually not convenient to control the thickness of separation layer. And a high sintering temperature is needed to densify the separation layer, which in turn could destroy the desired porous microstructures in other portion. This paper studies a novel process to fabricate multilayer asymmetric hollow fiber membrane with a rational design using 67 vol. % Gd 0.2 Ce 0.8 O 2−δ −33 vol. % La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3−δ ( GDC ‐ LSCF ) as a model material system. The phase inversion‐based extrusion process in open literature is employed to fabricate a hollow fiber substrate featuring radially well‐aligned microchannels open at the inner surface. Built upon the hollow fiber substrate, a thin dense separation layer and porous surface catalyst layer at shell side are then fabricated through dip‐coating and sintering process alternatively. The oxygen permeation flux of the fabricated hollow fiber membrane reaches 2.68 mL/cm 2 /min at 900°C under Ar/air gradient, the highest performance of the membranes with GDC ‐ LSCF material system in open literature. The innovative fabrication process is able to readily control the thickness of functional layers while decreasing sintering temperatures.

Ren, Chunlei↗
DOE OSTI2016

Patterning corrosion-susceptible metallic alloys for digital image correlation in a scanning electron microscope: Patterning corrosion susceptible alloys for SEM-DIC

Here we investigate the self-assembly of gold nanoparticles on the surface of magnesium functionalized with 3-(aminopropyl)trimethoxysilane or 3-(mercaptopropyl)trimethoxysilane. These nanoparticles served as a speckle pattern for high magnification deformation tracking via digital image correlation combined with scanning electron microscopy. Controlling the pH of the gold nanoparticle suspension to a specific basicity passivated corrosion in magnesium and in three of its alloys to enable proper nanoparticle bonding and self-assembly. Magnesium was used as a model material as it is particularly difficult to modify for self-assembly because of its propensity to quickly form a thick oxide, hydroxide, and carbonate layer in the presence of oxygen, water, and carbon dioxide, respectively. Moreover, it corrodes in acidic and slightly basic solutions, further complicating the self-assembly process. Due to these difficulties, the successful self-assembly of nanoparticles on magnesium has not previously been reported, to the best of the authors' knowledge. This technique is potentially amendable to other corrosion-susceptible materials. Gold nanoparticles were self-assembled in a uniformly dispersed random distribution on pure cast magnesium, cast AM60 (Mg-6Al-0.5Mn), rolled WE43 (Mg-4Y-3Nd/Gd), and extruded ZE20 (Mg-2Zn-0.2Ce).

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Practical Analysis Framework for Assessment of Printed Circuit Heat Exchangers in High-Temperature Nuclear Service

Abstract Printed circuit heat exchangers (PCHEs) have high thermal efficiency because of the numerous minuscule channels. These minuscule channels result in a high thermal exchange area per unit volume, making PCHE a top contender for an intermediate heat exchanger (IHX) in high-temperature reactors. Thousands of minuscule channels make finite element analysis of the PCHE computationally infeasible. A two-dimensional analysis is usually performed for the PCHE core, which cannot simulate the local channel level responses reasonably because of the absence of global constraint influence. At present, there is no analysis technique available in the ASME Code or literature that is computationally efficient and suitable for engineers to estimate PCHE local responses. A novel but practical two-step analysis framework is proposed for performing PCHE analysis. In the first step, the channeled core is replaced by orthotropic solids with similar stiffness to simulate the global thermomechanical elastic responses of the PCHE. In the second step, local submodel analysis with detailed channel geometry and loading is performed using the elastic-perfectly plastic (EPP) material model. The proposed two-step analysis technique provides a unique capability to estimate the channel corner responses to be used for PCHE performance assessment. This study first developed a methodology for calculating the elastic orthotropic properties of the PCHE core. Next, the two-step analysis is performed for a realistic size PCHE core, and different issues observed in the results are scrutinized and resolved. Finally, a practical finite element analysis framework for PCHEs in high-temperature nuclear service is recommended.

Engineering↗
DOE OSTI2016

SU-G-BRC-10: Feasibility of a Web-Based Monte Carlo Simulation Tool for Dynamic Electron Arc Radiotherapy (DEAR)

Purpose: DEAR is a radiation therapy technique utilizing synchronized motion of gantry and couch during delivery to optimize dose distribution homogeneity and penumbra for treatment of superficial disease. Dose calculation for DEAR is not yet supported by commercial TPSs. The purpose of this study is to demonstrate the feasibility of using a web-based Monte Carlo (MC) simulation tool (VirtuaLinac) to calculate dose distributions for a DEAR delivery. Methods: MC simulations were run through VirtuaLinac, which is based on the GEANT4 platform. VirtuaLinac utilizes detailed linac head geometry and material models, validated phase space files, and a voxelized phantom. The input was expanded to include an XML file for simulation of varying mechanical axes as a function of MU. A DEAR XML plan was generated and used in the MC simulation and delivered on a TrueBeam in Developer Mode. Radiographic film wrapped on a cylindrical phantom (12.5 cm radius) measured dose at a depth of 1.5 cm and compared to the simulation results. Results: A DEAR plan was simulated using an energy of 6 MeV and a 3×10 cm{sup 2} cut-out in a 15×15 cm{sup 2} applicator for a delivery of a 90° arc. The resulting data were found to provide qualitative and quantitative evidence that the simulation platform could be used as the basis for DEAR dose calculations. The resulting unwrapped 2D dose distributions agreed well in the cross-plane direction along the arc, with field sizes of 18.4 and 18.2 cm and penumbrae of 1.9 and 2.0 cm for measurements and simulations, respectively. Conclusion: Preliminary feasibility of a DEAR delivery using a web-based MC simulation platform has been demonstrated. This tool will benefit treatment planning for DEAR as a benchmark for developing other model based algorithms, allowing efficient optimization of trajectories, and quality assurance of plans without the need for extensive measurements.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Nonlinear ultrasonic technique for the characterization of microstructure in additive materials

This study employs nonlinear ultrasonic techniques to track microstructural changes in additively manufactured metals. The second harmonic generation technique based on the transmission of Rayleigh surface waves is used to measure the acoustic nonlinearity parameter, β. Stainless steel specimens are made through three procedures: traditional wrought manufacturing, laser-powder bed fusion, and laser engineered net shaping. The β parameter is measured through successive steps of an annealing heat treatment intended to decrease dislocation density. Dislocation density is known to be sensitive to manufacturing variables. In agreement with fundamental material models for the dislocation-acoustic nonlinearity relationship in the second harmonic generation, β drops in each specimen throughout the heat treatment before recrystallization. Geometrically necessary dislocations (GNDs) are measured from electron back-scatter diffraction as a quantitative indicator of dislocations; average GND density and β are found to have a statistical correlation coefficient of 0.852 showing the sensitivity of β to dislocations in additively manufactured metals. Moreover, β shows an excellent correlation with hardness, which is a measure of the macroscopic effect of dislocations.

42 ENGINEERING↗
DOE OSTI2022

A cellulose-derived supramolecule for fast ion transport

Supramolecular frameworks have been widely synthesized for ion transport applications. However, conventional approaches of constructing ion transport pathways in supramolecular frameworks typically require complex processes and display poor scalability, high cost, and limited sustainability. Here, we report the scalable and cost-effective synthesis of an ion-conducting (e.g., Na + ) cellulose-derived supramolecule (Na-CS) that features a three-dimensional, hierarchical, and crystalline structure composed of massively aligned, one-dimensional, and ångström-scale open channels. Using wood-based Na-CS as a model material, we achieve high ionic conductivities (e.g., 0.23 S/cm in 20 wt% NaOH at 25 °C) even with a highly dense microstructure, in stark contrast to conventional membranes that typically rely on large pores (e.g., submicrometers to a few micrometers) to obtain comparable ionic conductivities. This synthesis approach can be universally applied to a variety of cellulose materials beyond wood, including cotton textiles, fibers, paper, and ink, which suggests excellent potential for a number of applications such as ion-conductive membranes, ionic cables, and ionotronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Study of hypervelocity projectile impact on thick metal plates

Hypervelocity impacts generate extreme pressure and shock waves in impacted targets that undergo severe localized deformation within a few microseconds. These impact experiments pose unique challenges in terms of obtaining accurate measurements. Similarly, simulating these experiments is not straightforward. This paper proposed an approach to experimentally measure the velocity of the back surface of an A36 steel plate impacted by a projectile. All experiments used a combination of a two-stage light-gas gun and the photonic Doppler velocimetry (PDV) technique. The experimental data were used to benchmark and verify computational studies. Two different finite-element methods were used to simulate the experiments: Lagrangian-based smooth particle hydrodynamics (SPH) and Eulerian-based hydrocode. Both codes used the Johnson-Cook material model and the Mie-Grüneisen equation of state. Experiments and simulations were compared based on the physical damage area and the back surface velocity. Finally, the results of this study showed that the proposed simulation approaches could be used to reduce the need for expensive experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗