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Results for “Computational inelasticity”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Computing inelastic neutron scattering spectra from molecular dynamics trajectories

Abstract Inelastic neutron scattering (INS) provides a weighted density of phonon modes. Currently, INS spectra can only be interpreted for perfectly crystalline materials because of high computational cost for electronic simulations. INS has the potential to provide detailed morphological information if sufficiently large volumes and appropriate structural variety are simulated. Here, we propose a method that allows direct comparison between INS data with molecular dynamics simulations, a simulation method that is frequently used to simulate semicrystalline/amorphous materials. We illustrate the technique by analyzing spectra of a well-studied conjugated polymer, poly(3-hexylthiophene-2,5-diyl) (P3HT) and conclude that our technique provides improved volume and structural variety, but that the classical force field requires improvement before the morphology can be accurately interpreted.

36 MATERIALS SCIENCE↗
NASA NTRS1989

The 3-D inelastic analyses for computational structural mechanics

The 3-D inelastic analysis method is a focused program with the objective to develop computationally effective analysis methods and attendant computer codes for three-dimensional, nonlinear time and temperature dependent problems present in the hot section of turbojet engine structures. Development of these methods was a major part of the Hot Section Technology (HOST) program over the past five years at Lewis Research Center.

Hopkins, D. A.↗
DOE OSTI2024

Capturing Coupled Structural and Electronic Motions During Excited-State Intramolecular Proton Transfer via Computational Multiedge Resonant Inelastic X-ray Scattering

Proton-transfer processes build the foundation of many chemical processes. In Excited State Intramolecular Proton Transfer (ESIPT) processes the proton transfer process is impulsively started through light. Here, in this study, we explore the changes in coupled atomic and electronic motions during and following ESIPT through computational time-resolved Resonant Inelastic X-ray Scattering (trRIXS). Excited-state Ab Initio Molecular Dynamics (AIMD) simulations combined with Time-Dependent Density Functional Theory (TDDFT) calculations were performed for 10-hydroxybenzo[h]quinoline to obtain trRIXS signatures. RIXS at both the nitrogen and oxygen K-edges were computed to resolve the dynamics electronic structure from both the proton donor and acceptor perspective. The results show how RIXS can reveal the local electronic structure, the coupling between different electronic states and how electronic structure and coupling change during the proton transfer process. Additionally, we observe a strong correlation between spectral changes and structural changes during ESIPT.

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

Using photoelectron spectroscopy to measure resonant inelastic X-ray scattering: a computational investigation

Resonant inelastic X-ray scattering (RIXS) has become an important scientific tool. Nonetheless, conventional high-resolution (few hundred meV or less) RIXS measurements, especially in the soft X-ray range, require low-throughput grating spectrometers, which limits measurement accuracy. Here, the performance of a different method for measuring RIXS, i.e. photoelectron spectrometry for analysis of X-rays (PAX), is computationally investigated. This method transforms the X-ray measurement problem of RIXS to an electron measurement problem, enabling use of high-throughput, compact electron spectrometers. X-rays to be measured are incident on a converter material and the energy distribution of the resultant photoelectrons, the PAX spectrum, is measured with an electron spectrometer. A deconvolution algorithm for analysis of such PAX data is proposed. It is shown that the deconvolution algorithm works well on data recorded with ~0.5 eV resolution. Additional simulations show the potential of PAX for estimation of RIXS features with smaller widths. For simulations using the 3d levels of Ag as a converter material, and with 10 5 simulated detected electrons, it is estimated that features with a few hundred meV width can be accurately estimated in a model RIXS spectrum. For simulations using a sharp Fermi edge to encode RIXS spectra, it is estimated that one can accurately distinguish 100 meV FWHM peaks separated by 45 meV with 10 5 simulated detected electrons that were photoemitted from within 0.4 eV of the Fermi level.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Phonon second harmonic generation in NaBr studied by inelastic neutron scattering and computer simulation

The phenomenon of second harmonic generation (SHG) was found for phonons in anharmonic NaBr by inelastic neutron scattering. The temperature dependence of this phonon SHG was measured from 300 K to 650 K. At 300 K the second harmonic (SH) is seen as a high-energy branch around 33 meV, nearly independent of $\overrightarrow{Q}$. The temperature effective potential (TDEP) method and classical molecular dynamics (MD) simulation with machine learning interatomic potential were able to reproduce the SH, and showed that SHG occurs with the flat transverse optical (TO) phonon branch. A classical model of a nonlinear medium explains the intensity and lifetime of the SH, compared to those of the TO modes. Also successful was a quantum model based on the Heisenberg-Langevin equation for interacting phonons coupled to a thermal bath, which also predicts a spectral distribution of the SH. In conclusion, the measured temperature dependence of the intensity of the second harmonic showed that it follows the Planck distribution of a one-phonon quasiparticle, and not two TO phonons.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Transfer phenomena in reacting gas mixtures

In considering transfer phenomena in reacting gas mixtures, the following topics are discussed: (1) dynamics of paired collisions; (2) Enskog method for solving the Boltzmann equation, taking into account inelastic collisions; (3) use of the variation principle for approximate solutions; (4) computations of inelastic bracketed expressions; (5) calculation of collision integrals; and (6) formulas for transfer coefficients.

Alekseyev, B. V.↗
DOE OSTI2021

Parallel projection—An improved return mapping algorithm for finite element modeling of shape memory alloys

Here, we present a novel finite element analysis of inelastic structures containing Shape Memory Alloys (SMAs). Phenomenological constitutive models for SMAs lead to material nonlinearities, that require substantial computational effort to resolve. Finite element analysis methods, which rely on Gauss quadrature integration schemes, must solve two sets of coupled differential equations: one at the global level and the other at the local, i.e. Gauss point level. In contrast to the conventional return mapping algorithm, which solves these two sets of coupled differential equations separately using a nested Newton procedure, we propose a scheme to solve the local and global differential equations simultaneously. In the process we also derive closed-form expressions used to update the internal/constitutive state variables, and unify the popular closest-point and cutting plane methods with our formulas. Numerical testing indicates that our method allows for larger thermomechanical loading steps and provides increased computational efficiency, over the standard return mapping algorithm.

42 ENGINEERING↗
NASA NTRS1987

Inelastic strain analogy for piecewise linear computation of creep residues in built-up structures

An analogy between inelastic strains caused by temperature and those caused by creep is presented in terms of isotropic elasticity. It is shown how the theoretical aspects can be blended with existing finite-element computer programs to exact a piecewise linear solution. The creep effect is determined by using the thermal stress computational approach, if appropriate alterations are made to the thermal expansion of the individual elements. The overall transient solution is achieved by consecutive piecewise linear iterations. The total residue caused by creep is obtained by accumulating creep residues for each iteration and then resubmitting the total residues for each element as an equivalent input. A typical creep law is tested for incremental time convergence. The results indicate that the approach is practical, with a valid indication of the extent of creep after approximately 20 hr of incremental time. The general analogy between body forces and inelastic strain gradients is discussed with respect to how an inelastic problem can be worked as an elastic problem.

Jenkins, Jerald M.↗
NASA NTRS1988

Unified constitutive model for single crystal deformation behavior with applications

Single crystal materials are being used in gas turbine airfoils and are candidates for other hot section components because of their increased temperature capabilities and resistance to thermal fatigue. Development of a constitutive model which assesses the inelastic behavior of these materials has been studied in 2 NASA programs: Life Prediction and Constitutive Models for Engine Hot Section Anisotropic Materials and Biaxial Constitutive Equation Development for Single Crystals. The model has been fit to a large body of constitutive data for single crystal PWA 1480 material. The model uses a unified approach for computing total inelastic strains (creep plus plasticity) on crystallographic slip systems reproducing observed directional and strain rate effects as a natural consequence of the summed slip system quantities. The model includes several of the effects that have been reported to influence deformation in single crystal materials, such as shear stress, latent hardening, and cross slip. The model is operational in a commercial Finite Element code and is being installed in a Boundary Element Method code.

Walker, K. P.↗
DOE OSTI2023

Improvements to Contributions from Neutron Inelastic Scattering for Next-Event Estimators in MCNP ® Software

An improvement to the handling of contributions from neutron inelastic scattering to next-event estimators has been implemented in the MCNP6 ® software for release with version 6.3.1. The kinematic equations that govern the outgoing energy of inelastic neutron scattering contributions to next-event estimators have two roots. Historically, the implementation in the MCNP coding has only used the upper root to the quadratic equation. This includes all versions predating version 6.3.1 including all versions of MCNP5 and MCNPX software. However, a review of the neutron next-event estimator physics has shown that this does not reproduce the track-length estimator results at low energies. Several examples are presented that test single neutron inelastic scattering reaction types, Level Scattering (Law 3), Tabulated Energy Angle (Law 61), and Kalbach-Mann distribution (Law 44). The test problems compare the track-length estimator (f4 tally) in the MCNP software, with the existing implementation of the neutron next-event estimator (f5 tally), and the modified changes to the neutron next-event estimator implementation. As the MCNP implementation ignores the lower root, the unmodified neutron next-event estimators will generally underestimate the lower energy contribution. However, a second issue with the Kalbach-Mann distribution (Law 44) implementation allows contributions to backward scattering in the center-of-mass frame that is not kinematically possible, thus overestimating backward scattering contributions. A third issue with the way the MCNP implementation handles floating point comparison for scattering directly ahead or directly backward in the center-of-mass frame generally leads to underestimation (except for backwards scattering for Law 44).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1983

Simplified method for nonlinear structural analysis

A simplified inelastic analysis computer program was developed for predicting the stress-strain history of a thermomechanically cycled structure from an elastic solution. The program uses an iterative and incremental procedure to estimate the plastic strains from the material stress-strain properties and a simulated plasticity hardening model. The simplified method was exercised on a number of problems involving uniaxial and multiaxial loading, isothermal and nonisothermal conditions, and different materials and plasticity models. Good agreement was found between these analytical results and nonlinear finite element solutions for these problems. The simplified analysis program used less than 1 percent of the CPU time required for a nonlinear finite element analysis.

Kaufman, A.↗
NASA NTRS1984

A simplified method for elastic-plastic-creep structural analysis

A simplified inelastic analysis computer program (ANSYPM) was developed for predicting the stress-strain history at the critical location of a thermomechanically cycled structure from an elastic solution. The program uses an iterative and incremental procedure to estimate the plastic strains from the material stress-strain properties and a plasticity hardening model. Creep effects are calculated on the basis of stress relaxation at constant strain, creep at constant stress or a combination of stress relaxation and creep accumulation. The simplified method was exercised on a number of problems involving uniaxial and multiaxial loading, isothermal and nonisothermal conditions, dwell times at various points in the cycles, different materials and kinematic hardening. Good agreement was found between these analytical results and nonlinear finite element solutions for these problems. The simplified analysis program used less than 1 percent of the CPU time required for a nonlinear finite element analysis.

Kaufman, A.↗
NASA NTRS1984

Development of a simplified procedure for cyclic structural analysis

Development was extended of a simplified inelastic analysis computer program (ANSYMP) for predicting the stress-strain history at the critical location of a thermomechanically cycled structure from an elastic solution. The program uses an iterative and incremental procedure to estimate the plastic strains from the material stress-strain properties and a plasticity hardening model. Creep effects can be calculated on the basis of stress relaxation at constant strain, creep at constant stress, or a combination of stress relaxation and creep accumulation. The simplified method was exercised on a number of problems involving uniaxial and multiaxial loading, isothermal and nonisothermal conditions, dwell times at various points in the cycles, different materials, and kinematic hardening. Good agreement was found between these analytical results and nonlinear finite-element solutions for these problems. The simplified analysis program used less than 1 percent of the CPU time required for a nonlinear finite-element analysis.

Kaufman, A.↗
NASA NTRS1986

Inelastic Analysis of Thermomechanically Cycled Structures

Simplified inelastic analysis computer program (ANSYMP) developed for predicting stress/strain history of thermomechanically cycled structure from an elastic solution. Program uses an iterative and incremental procedure to estimate plastic strains from material stress/strain properties and simulated plasticity hardening model. Program ANSYMP developed to simplify nonlinear structural analysis using only elastic solution as input data.

Kaufman, A.↗
NASA NTRS1985

A simplified method for elastic-plastic-creep structural analysis

A simplified inelastic analysis computer program (ANSYPM) was developed for predicting the stress-strain history at the critical location of a thermomechanically cycled structure from an elastic solution. The program uses an iterative and incremental procedure to estimate the plastic strains from the material stress-strain properties and a plasticity hardening model. Creep effects are calculated on the basis of stress relaxation at constant strain, creep at constant stress or a combination of stress relaxation and creep accumulation. The simplified method was exercised on a number of problems involving uniaxial and multiaxial loading, isothermal and nonisothermal conditions, dwell times at various points in the cycles, different materials and kinematic hardening. Good agreement was found between these analytical results and nonlinear finite element solutions for these problems. The simplified analysis program used less than 1 percent of the CPU time required for a nonlinear finite element analysis.

Kaufman, A.↗
DOE OSTI2021

Study of Anharmonicity in Zirconium Hydrides Using Inelastic Neutron Scattering and Ab-Initio Computer Modeling

The anharmonic phonon behavior in zirconium hydrides and deuterides, including ϵ-ZrH 2 , γ-ZrH, and γ-ZrD, has been investigated from aspects of inelastic neutron scattering (INS) and lattice dynamics calculations within the framework of density functional theory (DFT). The harmonic model failed to reproduce the spectral features observed in the experimental data, indicating the existence of anharmonicity in those materials and the necessity of further explanations. Here, we present a detailed study on the anharmonicity in zirconium hydrides/deuterides by exploring the 2D potential energy surface of hydrogen/deuterium atoms and solving the corresponding 2D single-particle Schrödinger equation to obtain the eigenfrequencies, which are then convoluted with the instrument resolution. The convoluted INS spectra qualitatively describe the anharmonic peaks in the experimental INS spectra and demonstrate that the anharmonicity originates from the deviations of hydrogen potentials from quadratic behavior in certain directions; the effects are apparent for the higher-order excited vibrational states, but small for the ground and first excited states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

Materials constitutive models for nonlinear analysis of thermally cycled structures

Effects of inelastic materials models on computed stress-strain solutions for thermally loaded structures were studied by performing nonlinear (elastoplastic creep) and elastic structural analyses on a prismatic, double edge wedge specimen of IN 100 alloy that was subjected to thermal cycling in fluidized beds. Four incremental plasticity creep models (isotropic, kinematic, combined isotropic kinematic, and combined plus transient creep) were exercised for the problem by using the MARC nonlinear, finite element computer program. Maximum total strain ranges computed from the elastic and nonlinear analyses agreed within 5 percent. Mean cyclic stresses, inelastic strain ranges, and inelastic work were significantly affected by the choice of inelastic constitutive model. The computing time per cycle for the nonlinear analyses was more than five times that required for the elastic analysis.

Kaufman, A.↗
NASA NTRS2003

Implementation of an Associative Flow Rule Including Hydrostatic Stress Effects Into the High Strain Rate Deformation Analysis of Polymer Matrix Composites

A previously developed analytical formulation has been modified in order to more accurately account for the effects of hydrostatic stresses on the nonlinear, strain rate dependent deformation of polymer matrix composites. State variable constitutive equations originally developed for metals have been modified in order to model the nonlinear, strain rate dependent deformation of polymeric materials. To account for the effects of hydrostatic stresses, which are significant in polymers, the classical J2 plasticity theory definitions of effective stress and effective inelastic strain, along with the equations used to compute the components of the inelastic strain rate tensor, are appropriately modified. To verify the revised formulation, the shear and tensile deformation of two representative polymers are computed across a wide range of strain rates. Results computed using the developed constitutive equations correlate well with experimental data. The polymer constitutive equations are implemented within a strength of materials based micromechanics method to predict the nonlinear, strain rate dependent deformation of polymer matrix composites. The composite mechanics are verified by analyzing the deformation of a representative polymer matrix composite for several fiber orientation angles across a variety of strain rates. The computed values compare well to experimentally obtained results.

Goldberg, Robert K.↗