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Simunovic, Srdjan

Publications and source records attributed to Simunovic, Srdjan.

54 records · Page 3

Towards an integrated experimental and computational framework for large-scale metal additive manufacturing

In this work using the Metal Big Area Additive Manufacturing (MBAAM) system, a thin steel wall was manufactured from a low carbon steel wire. The wall was then characterized comprehensively by high-throughput high-energy X-ray diffraction (HEXRD), electron backscatter diffraction (EBSD), and in-situ HEXRD tensile tests. With the predicted temperature histories from the finite element-based additive manufacturing process simulations, the correlations between processing parameters, microstructure, and properties were established. The correlation between the final microstructure with the predicted temperature history is well explained with the material's continuous cooling transformation (CCT) diagram calculated based on the composition of the low carbon steel wire. The final microstructure is dependent on the cooling rate during austenite to ferrite/bainite transformation during initial cooling and the subsequent reheating cycles. Fast cooling rate resulted in small ferrite grain size and fine bainite structure at the location closest to the base plate. Slower cooling rate at the side wall location and repeated reheating cycles to the ferrite-pearlite regions resulted in all allotriomorphic (equiaxed) ferrite with medium grain size with small amount of pearlite. With no reheating cycles, the top location has the slowest cooling rate and a large grained allotriomorphic ferrite and bainitic structures. The measured mechanical strength is then related to the microstructural feature size (grain or lath size) observed in those locations. Thus, a good correlation is found between the mechanical properties, microstructure features and the temperature history at various locations of the printed wall.

36 MATERIALS SCIENCE↗

Depletion, Chemical Reaction and Transport in High Burnup Nuclear Fuel

We have developed a formulation and computational model for oxygen transport in Light Water Reactor (LWR) uranium dioxide fuel. The overall model couples the burnup simulation isotopic composition with a thermochemistry model of the fuel phase, and oxygen transport using the driving forces from the thermodynamic calculations. The diffused oxygen is accounted for in the thermochemistry model in order to establish consistent material and thermodynamic conditions in the fuel undergoing burnup. The model has been implemented in the nuclear fuel performance code Bison. The formulation and the model have been successfully demonstrated on fuel burnup data from the open literature. The developed capability enables consideration of complex chemical composition of irradiated fuels beyond available burnup models in Bison.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Development of mathematical model and simulation tool for the high capacity production of carbon fiber

Weight reduction in the transportation is the most effective way for reducing fuel consumption. Carbon fiber composites have been increasingly used by automotive manufacturers in vehicle nonstructural and structural parts. Larger penetration of carbon fiber-based materials requires very large quantities of fiber at a low price, and of consistently high quality. The advancements in carbon fiber technology that are required to achieve this production scale-up and cost reduction, are very challenging. The most expensive production step is the conversion of textile-grade polyacrylonitrile (PAN) precursor to carbon fiber. The conversion takes place in three main stages: stabilization, low and high temperature carbonization. Most of the research to date has focused on the stabilization of the PAN precursors and oxidized PAN fibers. Comparingly little effort has been dedicated to the investigation of processing conditions during low temperature (LT) carbonization. During this stage of fiber conversion, the largest fiber mass loss occurs, and the fundamental carbon fiber structure and material properties are established. The understanding of the conversion processes in the LT furnace, and the effects of spatial and temporal variations of the LT process parameters on the carbon fiber properties are necessary to identify possible process improvements and cost savings. The objective of this research was to develop computational models for gas flow and energy transport in the gas and fiber phases of the LT furnace, and to couple them with the fiber conversion process models. The model is implemented in the three-dimensional framework that enables analysis of process condition variations in all directions. The formulation is based on modified transport equation to simulate steady state conditions and thus significantly reduce computational effort associated with transient methods. The model is implemented in open source computational fluid dynamics (CFD) code OpenFOAM. The model has been demonstrated on a prototype carbon fiber LT furnace and can be extended to other geometries and process conditions. Extensions to other physical effects, such as accounting evolution of multiple gas species, and fiber tensioning are straightforward. The model uses High Performance Computing (HPC) capabilities of OpenFOAM and can be implemented on multi-processor workstations or mid-size computer clusters common in the industrial setting.

36 MATERIALS SCIENCE↗

Crashworthiness Models for Automotive Batteries (NHTSA-ORNL 2018)

Safety is a key element of any device designed to store energy.Electrochemical batteries convert energy of chemical reactions to electrical energy. Safety considerations are especially important when applied to large automotive batteries designed for propulsion of electric vehicles (EV). The high amount of energy stored in EV battery packs translates to higher probability of fire in case of severe deformation of battery compartment due to automotive crash or impact caused by road debris. While such demand for safety has resulted in heavier protection of battery enclosure, the mechanisms leading to internal short circuit due to deformation of the battery are not well understood even on the level of a single electrochemical cell. Moreover, not all internal shorts result in thermal runaway, and thus a criterion for catastrophic failure needs to be developed.

25 ENERGY STORAGE↗

Correlations of Interlayer Time with Distortion of Large Ti-6Al-4V Components in Laser Metal Deposition with Wire

Laser metal deposition with wire (LMD-w) is one of the emerging additive manufacturing (AM) technologies for large-scale aerospace components due to high deposition rates and material efficiency. However, it often results in undesired stresses and distortions due to non-uniform expansion and contraction of material during the printing. Controlling of inter-layer time, preheating and clamping is the effective method to mitigate the thermally induced stress and deformation. In this study, the effect of inter-layer time on the part distortion is investigated using finite element method (FEM). The model accounts for actual tool path, power and cooling conditions. The results show that the model effectively captures the fluctuation of the Ti-6Al-4V plate during printing. Also, it shows an asymmetric distortion on the plate edges. Ultimately, the sequentially coupled thermal-stress simulation provided a quantitative understanding of the inter-layer cooling time on the Ti plate distortion for the large-scale LMD-w process.

Lee, Yousub↗

Coupled Mass and Heat Transport Models for Nuclear Fuels using Thermodynamic Calculations

We have developed a theoretical framework for incorporation of thermodynamic equilibrium calculations into engineering models of nuclear fuel problems based on the finite element method (FEM). The framework is based on linear irreversible thermodynamics and their incorporation into integral equations for balancing energy and mass. For coupled energy and mass transport, thermodynamic calculations are performed at the nodal points of the FEM mesh and are used at the integration points to calculate the driving forces and fluxes for irreversible thermodynamic problems. The consistent coupling of thermodynamic models with isotopic calculations and other nuclear fuel physics models has been described. The approach has been demonstrated on simple unit problems. Implementation in practical nuclear fuel problems will be developed follow-on research.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Fluid Dynamics Effects on Microstructure Prediction in Single Laser Tracks for Additive Manufacturing

The Laser Powder Bed Fusion Additive Manufacturing (LPBFAM) is one of the most important processes for the production of lightweight, cost-effective, complex, and high-performance enduse parts. At present, the cost and time associated with LPBFAM process development is very high due to a lack of fundamental process understanding. In this project, a multi-physics model was developed on a highly parallel open-source code, Truchas, with the ultimate goal of providing experimentally validated process maps for tailoring microstructure to achieve desired performance for LPBFAM. As a critical step towards fully LPBFAM modeling, modeling of single-track laser fusion (STLF) were conducted. Multi-physics simulations were conducted using Truchas for STLF by considering heat transfer, phase-change, fluid dynamics, surface tension phenomena, and evaporation. In order to assess the effect of the fluid dynamics on the solidification and ensuing microstructure, a heat transfer-and-solidification-only (HTS) model and a fully coupled heat-transfer-solidification and fluid-dynamics (HTS-FD) model were considered. In the HTS_FD model, the fluid flow was considered to be laminar while the molten alloy surface is assumed to be flat and non-deformable. This study is one the first attempt to understand the effect of the fluid flow on microstructure in STLF and LPBFAM. The results show that the fluid flow affects the solidification and ensuing microstructure in STLF. In order to validate Truchas for STLF and LPBFAM modeling, experimental data, which was obtained at GE Global Research (GEGR) for liquid pool shape and microstructure, were compared with those from numerical simulation results. For the keyhole regime case, numerical simulation results indicate that the melt-pool shape was typical to that of the conduction case with very large deviations from the measured melt-pool depths. Two sensitivity studies were conducted by varying the evaporation flux and the surface tension coefficient at fixed laser absorptivities of 0.5 and 0.3, respectively. The minimum value for the overall combined error, between the calculated values with the HTS_FD model and measured values for both the width and height of the melt-pool, was attained for a surface tension coefficient of -0.75e-4 N/m. An analytical solidification model for the columnar-to-equiaxed transition (CET) in rapid solidification was used to assess the microstructure variation within the melt-pool. From numerical simulation results, thermal gradient, G, and solidification velocity, V, were obtained in order to predict the microstructure type (e.g., dendritic, cellular). For the fluid-flow HTS_FD model, G was found to exhibit a maximum at the extremity of the solidified pool (i.e., at the free surface). By contrast, for HTS simulations, G was found to exhibit a maximum around the entire edge of the solidified pool. For the HTS_FD simulations, the minimum values of the cooling rate, GV, were found to be approximately half than their corresponding values for HTS simulations. By contrast with the min GV values, the maximum values for GV were found to occur for the HTS_FD simulations. Thus, HTS_FD simulations were found to exhibit a wider range of cooling rates than the HTS simulations. Concerning the solidification maps, the variation of the solidification velocity, V, as function of the thermal gradient, G, was obtained. It was found that the fluid flow model results (HTS_FD) exhibited an increased spread in the V(G) variation within the melt pool with respect to the HTS model results (without the fluid flow). A preliminary correlation model for the primary dendrite arm spacing (PDAS) based on a power law dependence on thermal gradient and solidification velocity was used to estimate PDAS from HTS and HTS_FD simulations. For low laser powers and low laser speeds, the PDAS obtained 6 with the fluid dynamics model (HTS_FD) was larger by more than 30% with respect to the PDAS calculated with the simple HTS model. In the second part of the project, fifty-seven simulations were conducted in order to obtain data on microstructure variables that can be used for process map development. In order to cover the entire processing space, thirty-three cases were selected STLF process simulations at six power levels and six laser scanning speeds. The 57 STLF process simulations were conducted as follows: 33 simulations with the heat-transfer-only (HTS) model and 24 simulations with the fluid flow model (HTS_FD). The solidification map data shows that for all simulations, a columnar dendritic microstructure would be expected. It was found that the minimum, average, and maximum thermal gradient exhibit exponential variations with respect to a process variable defined as the ratio between the power and square root of scan speed.

36 MATERIALS SCIENCE↗

Effect of packaging and cooling plates on mechanical response and failure characteristics of automotive Li-ion battery modules

When a battery pack is subjected to external mechanical load, i.e. as in the case of crash, the individual cells experience significant deformations leading to the internal short circuit and possibly fire. The current investigation looks into effects of the inactive components (i.e. cooling plates and module protective enclosure) on deformation and failure of individual pouch cells. Experiments on large spherical indentation of electric vehicle battery module with and without such components have been performed. The results show that the presence of cooling plates overall reduces the force under out-of-plane indentation by approximately a factor of 1.5. It was established however that the failure in cells occurs at the same displacement of the indenter, regardless of the presence of the inactive elements in battery module structure. This underlines the necessity for formulation of the failure criterion based on critical strain, rather than critical stress measure. The findings suggest possibility of utilizing such battery modules in impact energy absorption scenarios, due to reduction in force by the cooling components. X-Ray computed tomography (XCT) has been performed on the cells as a non-destructive analysis of internal failure and the differences of failure mode induced by introduction of structural components are discussed.

25 ENERGY STORAGE↗

Improving the Convergence Rate of Parareal-in-time Power System Simulation using the Krylov Subspace

The performance of parareal-in-time algorithms is determined on the number of sequential, coarse step iterations. A common tradeoff in designing an efficient parareal-in-time algorithm is between accuracy of the coarse solver and the number of iterations. Traditional parareal implementation for the power system simulation can also have difficulties handling complex power systems. In this paper, we propose a Krylov subspace enhanced parareal algorithm to reduce the number of coarse iterations. The proposed approach is demonstrated on a single-machine-infinite-bus system and the IEEE 10-machine 39-bus system. Noticeable decrease of number of iterations is observed in both cases.

Duan, Nan↗

Adaptive Model Reduction for Parareal in Time Method for Transient Stability Simulations

Real time or faster than real time simulation can enable system operators to foresee the effect of crucial contingencies on the power system dynamics and take timely actions to prevent system instability. Parareal in time method uses concurrent computations on different segments of the time domain of interest to speed up the dynamic simulations. This paper describes the application of an adaptive nonlinear model reduction method in improving computational speed of the Parareal solver. The proposed method adaptively switches between a hybrid system with selective linearization and a completely linear system based on the size of a disturbance. The functions in the hybrid system are linearized based on the electrical distance between specific generators and the area where disturbances originated. The proposed method is tested on the 327-machine 2383-bus Polish system.

Osipov, Denis↗

Embedding spatial decomposition in parareal in time power system simulation

We propose an approach for combining two decompositions in power system simulation, temporal and spatial, with a goal to achieve faster simulation time than utilizing either one of them alone. The proposed approach builds upon the structure of the Parareal algorithm for temporal decomposition and explores an efficient way of embedding the spatial decomposition into its coarse and fine solutions. This introduces two types of simultaneous parallelism in power system simulations - parallelism between system areas and between coarse integration intervals for time integration. The results from the application of the proposed approach are shown on a two-area system comprised of the IEEE 16-machine, 68-bus, and the IEEE 50-machine, 145-bus system.

Duan, Nan↗

Crashworthiness Models for Automotive Batteries

Safety is a key element of any device designed to store energy, particularly of electrochemical batteries, which convert energy of chemical reactions to electrical energy. Safety considerations are especially important when applied to large automotive batteries designed for propulsion of electric vehicles (EV). The high amount of energy stored in EV battery packs translates to higher probability of fire in case of severe deformation of battery compartment due to automotive crash or impact caused by road debris. While such demand for safety has resulted in heavier protection of battery enclosure, the mechanisms leading to internal short circuit due to deformation of the battery are not well understood even on the level of a single electrochemical cell. Moreover, not all internal shorts result in thermal runaway, and thus a criterion for catastrophic failure needs to be developed. This report summarizes the effort to pinpoint the critical deformation necessary to trigger a short via experimental study on large format automotive Li-ion cells subjected to large deformations as those occurring in deformation of battery module or pack. Mechanical properties of cell components were determined via experimental testing and served as input for constitutive models of Finite Element (FE) analysis. It has been rationalized that long-range stress fields occurring in spherical indentation of battery modules would trigger different deformation and failure scenarios compared to indentation of a single cell supported by a rigid flat surface. In order to investigate large deformations characteristic of battery module, a custom experimental set up has been built where the pouch cell was deformed against a compliant backing, which was represented by a ballistic clay. Experiments were also conducted on deformation of stacks of 10 pouch cells, - configuration representing half-module in Ford Focus EV battery pack without cooling plates and structural components. Comparison of the results shows promise for the compliant backing setup for safety evaluation of battery cells under more realistic conditions compared to indentation of single cell against undeformable backing where compression and electrode particle penetration through separator could be the major mechanism for short circuit.

25 ENERGY STORAGE↗

Current collectors for improved safety

A battery electrode assembly includes a current collector with conduction barrier regions having a conductive state in which electrical conductivity through the conduction barrier region is permitted, and a safety state in which electrical conductivity through the conduction barrier regions is reduced. The conduction barrier regions change from the conductive state to the safety state when the current collector receives a short-threatening event. An electrode material can be connected to the current collector. The conduction barrier regions can define electrical isolation subregions. A battery is also disclosed, and methods for making the electrode assembly, methods for making a battery, and methods for operating a battery.

25 ENERGY STORAGE↗

Strain distribution and failure mode of polymer separators for Li-ion batteries under biaxial loading

Deformation of polymer separators for Li-ion batteries has been studied under biaxial tension by using a dome test setup. This deformation mode provides characterization of separator strength under more complex loading conditions, closer representing deformation of an electric vehicle battery during crash event, compared to uniaxial tension or compression. Two polymer separators, Celgard 2325 and Celgard 2075 were investigated by deformation with spheres of three different diameters. Strains in separators were measured in situ by using Digital Image Correlation (DIC) technique. The results show consistent rupture of separators along the machine direction coinciding with areas of high strain accumulation. The critical first principal strain for failure was independent of the sphere diameter and was determined to be approximately 34% and 43% for Celgard 2325 and Celgard 2075 respectively. These values can be taken as a criterion for internal short circuit in a battery following an out-of-plane impact. A Finite Element (FE) model was built with the anisotropic description of separator behavior, derived from tensile tests in orthogonal directions. In conclusion, the results of simulations predicted the response of separator rather well when compared to experimental results for various sizes of rigid sphere.

25 ENERGY STORAGE↗

Fragmentation of copper current collectors in Li-ion batteries during spherical indentation

Large, areal, brittle fracture of copper current collector foils was observed by 3D x-ray computed tomography (XCT) of a spherically indented Li-ion cell. This fracture was hidden and non-catastrophic to a degree because the graphite layers deformed plastically, and held the materials together so that the cracks in the foils could not be seen under optical and electron microscopy. 3D XCT on the indented cell showed “mud cracks” within the copper layer. The cracking of copper foils could not be immediately confirmed when the cell was opened for post-mortem examination. However, an X-ray radiograph on a single foil of the Cu anode showed clearly that the copper foil had broken into multiple pieces similar to the brittle cracking of a ceramic under indentation. This new failure mode of anodes on Li-ion cell has very important implications on the behavior of Li-ion cells under mechanical abuse conditions. Furthermore, the fragmentation of current collectors in the anode must be taken into consideration for the electrochemical responses which may lead to capacity loss and affect thermal runaway behavior of the cells.

25 ENERGY STORAGE↗

Thermochimica

Thermochimica is a software library that determines a unique combination of phases and their compositions at thermochemical equilibrium. Thermochimica can be used for stand-alone calculations or it can be directly coupled to other codes. This release of the software does not have a graphical user interface (GUI) and it can be executed from the command line or from an Application Programming Interface (API). Also, it is not intended for thermodynamic model development or for constructing phase diagrams. The main purpose of the software is to be directly coupled with a multi-physics code to provide material properties and boundary conditions for various physical phenomena. Significant research efforts have been dedicated to enhance computational performance through advanced algorithm development, such as improved estimation techniques and non-linear solvers. Various useful parameters can be provided as output from Thermochimica, such as: determination of which phases are stable at equilibrium, the mass of solution species and phases at equilibrium, mole fractions of solution phase constituents, thermochemical activities (which are related to partial pressures for gaseous species), chemical potentials of solution species and phases, and integral Gibbs energy (referenced relative to standard state). The overall goal is to provide an open source computational tool to enhance the predictive capability of multi-physics codes without significantly impeding computational performance.

Simunovic, Srdjan↗