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At least 631 records · Page 35

Electrode size and boundary condition independent measurement of the effective piezoelectric coefficient of thin films

The determination of the piezoelectric coefficient of thin films using interferometry is hindered by bending contributions. Using finite element analysis (FEA) simulations, we show that the Lefki and Dormans approximations using either single or double-beam measurements cannot be used with finite top electrode sizes. We introduce a novel method for characterising piezoelectric thin films which uses a differential measurement over the discontinuity at the electrode edge as an internal reference, thereby eliminating bending contributions. This step height is shown to be electrode size and boundary condition independent. An analytical expression is derived which gives good agreement with FEA predictions of the step height.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Effects of Finite Element Resolution in the Simulation of Magnetospheric Particle Motion

This document describes research done in conjunction with a degree program. The purpose of the research was to compare particle trajectories in a specified set of global electric and magnetic fields; to study the effect of mesh spacing, resulting in an evaluation of adequate spacing resolution; and to study time-dependent fields in the context of substorm dipolarizations of the magnetospheric tail.

Hansen, Richard↗

An Enriched Shell Finite Element for Progressive Damage Simulation in Composite Laminates

A formulation is presented for an enriched shell nite element capable of progressive damage simulation in composite laminates. The element uses a discrete adaptive splitting approach for damage representation that allows for a straightforward model creation procedure based on an initially low delity mesh. The enriched element is veri ed for Mode I, Mode II, and mixed Mode I/II delamination simulation using numerical benchmark data. Experimental validation is performed using test data from a delamination-migration experiment. Good correlation was found between the enriched shell element model results and the numerical and experimental data sets. The work presented in this paper is meant to serve as a rst milestone in the enriched element's development with an ultimate goal of simulating three-dimensional progressive damage processes in multidirectional laminates.

McElroy, Mark W.↗

Simulating the Fracture of Notched Mortar Beams through Extended Finite-Element Method and Peridynamics

This paper simulates fracture in notched mortar beams under three-point bending using extended finite element method (XFEM) and peridynamics. A three-phase microstructure (i.e., cement paste, aggregates, and paste-aggregate interface) is used for constitutive modeling of the mortar to obtain the elastic properties for simulation. In the XFEM approach, the simulated homogenized elastic modulus is used along with the total fracture energy of the cement mortar in a damage model to predict the fracture response of the mortar including crack propagation and its fracture parameters (Mode I stress intensity factor, K IC and critical crack tip opening displacement, CTOD C ). The damage model incorporates a maximum principal stress-based damage initiation criteria and a traction-separation law for damage evolution. In the peridynamics approach, a bond-based model involving a prototype microelastic brittle (PMB) material model is used. The elastic properties and fracture energy release rates are used as inputs in the PMB model, along with the choice of peridynamic horizon size. Comparison with experimental fracture properties ( K IC , CTOD C ) as well as crack propagation paths from digital image correlation show that both the approaches yield satisfactory results, particularly for K IC and crack extension. Furthermore, both these methods can be adopted for fracture simulation of cement-based materials.

42 ENGINEERING↗

High Throughput Computational Framework of Materials Properties for Extreme Environments

This project aims to establish a framework capable of efficiently predicting the properties of structural materials for service in harsh environments over a wide range of temperatures and over long periods of time. The approach is to develop and integrate high throughput first-principles calculations in combination with machine learning (ML) methods, perform high throughput CALPHAD (calculations of phase diagrams) modeling, and carry out finite element method (FEM) simulations. Relevant to high temperature service in fossil power system, nickel-based superalloys such as Inconel 740 and Haynes 282 as well as the associated (Ni-Cr-Co)-Al-C-Fe-Mn-Mo-Nb-Si-Ti system, were investigated. The present framework was built on the concept of phase-based property data, in which properties of individual phases are modeled as a function of internal and external independent variables. This project established an open-source infrastructure with the following capabilities: (1) High throughput implementation of first-principles calculations at finite temperatures and variable compositions using both accurate phonon calculations and the efficient Debye model for thermodynamic properties, elastic constants, diffusion coefficients, vacancy formation, stacking and twin faults, and dislocation mobility; i.e., using the developed code DFTTK; (2) Machine learning capabilities to predict the above properties so that the number of first-principles calculations can be significantly reduced; e.g., using the developed code SIPFENN; (3) High throughput CALPHAD modeling of the above properties as a function of temperature and composition using our unique capability based on ESPEI and PyCalphad; (4) New capabilities to predict the stress-strain behavior of individual phases; and (5) New models for tensile strength prediction in common FEM software with the crystal plasticity finite element simulations (CPFEM).

, Ni-based superalloys↗

A Multi-Scale Computational Platform for Predictive Modeling of Corrosion in Al-Steel Joints (Final Report)

The research team proposed to develop innovative multi-scale models to predict corrosion and the resulting mechanical performances in aluminum-steel joints. The methods of joining considered are resistance spot welding, self-piercing riveting, and rivet-welding, all suitable for mass production applications. The multi-scale models integrate high throughput first-principle calculations based on density functional theory (DFT), high throughput calculation of phase diagrams (CALPHAD) modeling, and finite element method (FEM) simulations. These models are to be validated through laboratory experiments. Furthermore, the models are available as open source so as to enable scientists and engineers in the community to adapt and contribute to the development and application. The approaches rely on the research team’s extensive experience on the prediction of properties of individual phases at finite temperatures and variable compositions through DFT calculations, and our broad expertise on dissimilar material joining and their corrosion. The proposed computational framework enables high throughput computations for improved predictions of corrosion and the associated mechanical performance in dissimilar material joints, resulting in significant reduction in computational time needed by the current state-of-the-art methods. With the participation of researchers from three universities, an auto manufacturer, two manufacturing technology/equipment suppliers, and a software developer/vendor, the interdisciplinary research team applies the technical development on both phase-based modeling and laboratory experiments into the automobile body joining processes for validation and technology demonstration. The global cost of corrosion was estimated at about 3.4% of the global GDP in 2013. By using available corrosion control practices, it is estimated a saving between 15-35% of the cost of corrosion. In the U.S., more than $276 billion is spent repairing corrosion damage. Prediction of the corrosion and its impact on performance of the dissimilar material joints is critical for reducing the massive number of the current corrosion-based recalls for automobiles. Thus, the project goal is to develop models to enable predictive maintenance and end-of-life planning of multi-metal joints with risk of corrosion under different conditions such as exposure to high temperatures in summer and salt solutions in winter, quantified through its pH. An academia-industry consortium led by the University of Michigan and including Pennsylvania State University, University of Illinois Urbana-Champaign, University of Georgia, General Motors Company, Livermore Software Technology Corporation, and Optimal Process Technologies, LLC. created multi-scale models for prediction of corrosion in aluminum-steel joint structures such of them used in vehicle subassemblies – chassis and transmission systems. Starting from the first principle calculations, the team developed mathematical and data-driven models to predict the metallic components, which are formed during joining of two metals, for example aluminum and steel - a lightweight multilateral system which is currently used in more than 60% car bodies. These models were used for simulating chemical reactions that are happening when the joining metallic components are exposed to high temperatures and different pH values. The team was able to predict how the corrosion installs on the metallic components and how they lead to a sudden failure of components in cars. Newly developed machine learning algorithms combining Science, Technology, Engineering and Math disciplines, advanced finite element simulation and experimental validations have been integrated in a platform for prediction of the corrosion evolution and prediction the failure of joints under mechanical loadings and fatigue. Moreover, based on machine learning and inverse analysis, the team proposed solutions for designing new metallic alloys less susceptible to corrosion when joining multi-material assembles. An average of 4% error compared with experiments was achieved for the most common joints that are used in vehicle subassemblies.

36 MATERIALS SCIENCE↗

Formulation and validation of a reduced order model of 2D materials exhibiting a two-phase microstructure as applied to graphene oxide [Formulation and validation of a reduced order model of 2D materials exhibiting a two-phase microstructure]

Novel 2D materials, e.g., graphene oxide (GO), are attractive building blocks in the design of advanced materials due to their reactive chemistry, which can enhance interfacial interactions while providing good in-plane mechanical properties. Recent studies have hypothesized that the randomly distributed two-phase microstructure of GO, which arises due to its oxidized chemistry, leads to differences in nano- vs meso–scale mechanical responses. However, this effect has not been carefully studied using molecular dynamics due to computational limitations. Herein, a continuum mechanics model, formulated based on density functional based tight binding (DFTB) constitutive results for GO nano-flakes, is establish for capturing the effect of oxidation patterns on the material mechanical properties. GO is idealized as a continuum heterogeneous two-phase material, where the mechanical response of each phase, graphitic and oxidized, is informed from DFTB simulations. A finite element implementation of the model is validated via MD simulations and then used to investigate the existence of GO representative volume elements (RVE). We find that for the studied GO, an RVE behavior arises for monolayer sizes in excess to 40 nm. Moreover, we reveal that the response of monolayers with two main different functional chemistries, epoxide-rich and hydroxyl–rich, present distinct differences in mechanical behavior. In addition, we explored the role of defect density in GO, and validate the applicability of the model to larger length scales by predicting membrane deflection behavior, in close agreement with previous experimental and theoretical observations. As such the work presents a reduced order modeling framework applicable in the study of mechanical properties and deformation mechanisms in 2D multiphase materials.

36 MATERIALS SCIENCE↗

The evolution history of superalloy powders during hot consolidation and plastic deformation

Highlights: • Element segregations in a powder metallurgy superalloy at different states are identified. • The surface energy drives precipitation of oxides, carbides, and γ' particles on powder surface during hot consolidation. • Prior particle boundary structure is distorted and more uniformly refined grains are obtained after hot extrusion. - Abstract: Powder metallurgy superalloys are widely used to produce critical rotating parts in turbine engines. However, the issues like what is the driving force of precipitation on prior particle boundary (PPB) during consolidation and how the PPB structure evolves during plastic deformation still remain to be resolved. In this study, with the characterization of the microstructure evolution from powder, consolidation, to plastic deformation, the segregation of alloying elements on the particle boundaries at elevated temperature was analyzed by equilibrium thermodynamic calculations, and the distortion of PPB structure under large plastic deformation was quantitively simulated by finite element (FE) methods. The results indicated that surface energy serves as the main driving force of PPB precipitation and hot extrusion could distort the PPB structure and yield more uniformly refined grains.

36 MATERIALS SCIENCE↗

Simulations of Two Heavily Confined PBX 9502 Cook-off Experiments.

Finite element models of two cook-off experiments were constructed using the Aria code.These experiments provided thermocouple measurements that were used as boundary conditions to carry out finite element (FE) simulations and comparisons of the FE thermal response with internal temperature measurements in the PBX 9502. These FE models contain a pressure dependent PBX 9502 thermal decomposition model developed by Hobbs’ et al.. Comparisons of the FE results and the experiments are presented. These comparisons assess the predictive capabilities of Hobbs’ model under the experimental conditions. Limiting cases of the PBX 9502 decomposition model are considered. Two parameterizations associated with the pressure dependency of the PBX 9502 decomposition model were carried out to fit the experiments using internal temperature measurements. Two inverse heat conduction problems were implemented to estimate temperatures as functions of time at locations on the outer surface of the PBX 9502. Thermocouple conduction error studies were carried out to assess the comparisons of the FE model thermal response with the experiments.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Simulation and analysis on ultrasonic testing for the cement grouting defects of the corrugated pipe

The defects exist in the cement grouting process of prestressed corrugated pipe may directly impair the bridge safety. In this paper, sound fields propagation in concrete structures with corrugated pipes and the influence of various different defects are simulated and analyzed using finite element method. The simulation results demonstrate a much complex propagation characteristic due to multiple reflection, refraction and scattering, where the scattering signals caused by metal are very strong, while the signals scattered by an air bubble are weaker. The influence of defect both in time and frequency domain are found through deconvolution treatment. In the time domain, the deconvolution signals correspond to larger defect display a larger head wave amplitude and shorter arrive time than those of smaller defects; in the frequency domain, larger defect also shows a stronger amplitude, lower center frequency and lower cutoff frequency.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Stress Distribution During Deformation of Polycrystalline Aluminum by Molecular-Dynamics and Finite-Element Modeling

In this paper, a multiscale modelling strategy is used to study the effect of grain-boundary sliding on stress localization in a polycrystalline microstructure with an uneven distribution of grain size. The development of the molecular dynamics (MD) analysis used to interrogate idealized grain microstructures with various types of grain boundaries and the multiscale modelling strategies for modelling large systems of grains is discussed. Both molecular-dynamics and finite-element (FE) simulations for idealized polycrystalline models of identical geometry are presented with the purpose of demonstrating the effectiveness of the adapted finite-element method using cohesive zone models to reproduce grain-boundary sliding and its effect on the stress distribution in a polycrystalline metal. The yield properties of the grain-boundary interface, used in the FE simulations, are extracted from a MD simulation on a bicrystal. The models allow for the study of the load transfer between adjacent grains of very different size through grain-boundary sliding during deformation. A large-scale FE simulation of 100 grains of a typical microstructure is then presented to reveal that the stress distribution due to grain-boundary sliding during uniform tensile strain can lead to stress localization of two to three times the background stress, thus suggesting a significant effect on the failure properties of the metal.

Yamakov, V.↗

Preparation of room temperature terahertz detector with lithium tantalate crystal and thin film

Research on room temperature terahertz (THz) detector is essential for promoting the application of THz science and technology. Both lithium tantalate crystal (LiTaO{sub 3}) and lithium tantalate thin film were used to fabricate the THz detector in this paper. Polishing process were used to reduce the thickness of LiTaO{sub 3} crystal slice by chemical mechanical polishing techniques and an improved sol-gel process was used to obtain high concentration LiTaO{sub 3} precursor solution to fabricate LiTaO{sub 3} thin film. Three dimension models of two THz detectors were set up and the temperature increasing map of two devices were simulated using finite element method. The lowest noise equivalent power value for terahertz detector using pyroelectric material reaches 6.8 × 10{sup −9} W at 30 Hz operating frequency, which is suitable for THz imaging application.

36 MATERIALS SCIENCE↗

FE Simulation of SMA Seal for Mars Sample Return

Several NASA rovers and landers have been on Mars and performed successful in-situ exploration. Returning Martian samples to Earth for extensive analysis is of great interest to the planetary science community. Current Mars sample return architecture would require leaving the acquired samples on Mars for years before being retrieved by subsequent mission. Each sample would be sealed securely to keep its integrity. A reliable seal technique that does not affect the integrity of the samples and uses a simple low-mass tool is required. The shape memory alloy (SMA) seal technique is a promising candidate. A study of the thermal performances of several primary designs of a SMA seal for sample tubes by finite element (FE) simulation are presented in this paper. The results show sealing the sample tube by SMA plugs and controlling the sample temperature below the allowed temperature level are feasible.

seal↗