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NASA NTRS2024

A Summary of the 2023 Joint High-Speed Boundary Layer Transition Workshop

A joint workshop between the Air Force Office of Scientific Research, the Office of Naval Research, and the NASA Hypersonic Technology Project was held in June 2023 on the topic of high-speed boundary-layer transition. The purpose of this workshop was to gather subject matter experts in the areas of supersonic and hypersonic boundary-layer transition in the areas of geometries of interest, computational methods, facilities and diagnostics, flight experiments, flow control, and new approaches and to discuss the current state of the art in the field. As gaps and accomplishments were identified, roadmaps were also created to guide future investments in these areas. The top recommendations are (1) to define relevant common geometries of interest that can be worked by multiple research groups; (2) improve modeling of high-enthalpy flows involving chemistry and ablation, studies of receptivity of freestream disturbances and atmospheric particulates into the boundary layer, surface feature characterization and modeling of changes to geometry; (3) design and determine viable flow control methods; and (4) move towards incorporating boundary layer transition prediction into a standard practice for design of high-speed vehicles. To execute this last recommendation successfully, investments beyond fundamental (basic and early applied) research are needed.

boundary layer transition↗

DOE OSTI2021

A coupled discontinuous Galerkin-Finite Volume framework for solving gas dynamics over embedded geometries

Herein, we present a computational framework for solving the equations of inviscid gas dynamics using structured grids with embedded geometries. The novelty of the proposed approach is the use of high-order discontinuous Galerkin (dG) schemes and a shock-capturing Finite Volume (FV) scheme coupled via an hp adaptive mesh refinement (hp-AMR) strategy that offers high-order accurate resolution of the embedded geometries. The hp-AMR strategy is based on a multi-level block-structured domain partition in which each level is represented by block-structured Cartesian grids and the embedded geometry is represented implicitly by a level set function. The intersection of the embedded geometry with the grids produces the implicitly-defined mesh that consists of a collection of regular rectangular cells plus a relatively small number of irregular curved elements in the vicinity of the embedded boundaries. High-order quadrature rules for implicitly-defined domains enable high-order accuracy resolution of the curved elements with a cell-merging strategy to address the small-cell problem. The hp-AMR algorithm treats the system with a second-order finite volume scheme at the finest level to dynamically track the evolution of solution discontinuities while using dG schemes at coarser levels to provide high-order accuracy in smooth regions of the flow. On the dG levels, the methodology supports different orders of basis functions on different levels. The space-discretized governing equations are then advanced explicitly in time using high-order Runge-Kutta algorithms. Numerical tests are presented for two-dimensional and three-dimensional problems involving an ideal gas. The results are compared with both analytical solutions and experimental observations and demonstrate that the framework provides high-order accuracy for smooth flows and accurately captures solution discontinuities.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Computational design of microarchitected porous electrodes for redox flow batteries

Porous electrodes are used as the core reactive component across electrochemical technologies. In flowing systems, controlling the fluid distribution, species transport, and reactive environment is critical to attaining high performance. However, conventional electrode materials like felts and papers provide few opportunities for precise engineering of the electrode and its microstructure. To address these limitations, architected electrodes composed of unit cells with spatially varying geometry determined via computational optimization are proposed. Resolved simulation is employed to develop a homogenized description of the constituent unit cells. These effective properties serve as inputs to a continuum model for the electrode when used in the negative half-cell of a vanadium redox flow battery. Porosity distributions minimizing power loss are then determined via computational design optimization to generate architected porosity electrodes. The architected electrodes are compared to bulk, uniform porosity electrodes and found to lead to increased power efficiency across operating flow rates and currents. The design methodology is further used to generate a scaled-up electrode with comparable power efficiency to the bench-scale systems. Finally, the variable porosity architecture and computational design methodology presented here thus offers a novel pathway for automatically generating spatially engineered electrode structures with improved power performance.

25 ENERGY STORAGE↗

DOE OSTI2016

LLNL Mercury Project Trinity Open Science Final Report

The Mercury Monte Carlo particle transport code developed at Lawrence Livermore National Laboratory (LLNL) is used to simulate the transport of radiation through urban environments. These challenging calculations include complicated geometries and require significant computational resources to complete. As a result, a question arises as to the level of convergence of the calculations with Monte Carlo simulation particle count. In the Trinity Open Science calculations, one main focus was to investigate convergence of the relevant simulation quantities with Monte Carlo particle count to assess the current simulation methodology. Both for this application space but also of more general applicability, we also investigated the impact of code algorithms on parallel scaling on the Trinity machine as well as the utilization of the Trinity DataWarp burst buffer technology in Mercury via the LLNL Scalable Checkpoint/Restart (SCR) library.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2001

Apparatus and process for freeform fabrication of composite reinforcement preforms

A solid freeform fabrication process and apparatus for making a three-dimensional reinforcement shape. The process comprises the steps of (1) operating a multiple-channel material deposition device for dispensing a liquid adhesive composition and selected reinforcement materials at predetermined proportions onto a work surface; (2) during the material deposition process, moving the deposition device and the work surface relative to each other in an X-Y plane defined by first and second directions and in a Z direction orthogonal to the X-Y plane so that the materials are deposited to form a first layer of the shape; (3) repeating these steps to deposit multiple layers for forming a three-dimensional preform shape; and (4) periodically hardening the adhesive to rigidize individual layers of the preform. These steps are preferably executed under the control of a computer system by taking additional steps of (5) creating a geometry of the shape on the computer with the geometry including a plurality of segments defining the preform shape and each segment being preferably coded with a reinforcement composition defining a specific proportion of different reinforcement materials; (6) generating programmed signals corresponding to each of the segments in a predetermined sequence; and (7) moving the deposition device and the work surface relative to each other in response to these programmed signals. Preferably, the system is also operated to generate a support structure for any un-supported feature of the 3-D preform shape.

Yang, Junsheng↗

DOE OSTI2026

Calculating the space-charge-limited current density for nonplanar geometries by simulating the charge-free electric field

Calculating the space-charge-limited-current density (SCLCD) for a complicated diode geometry often requires computationally expensive particle-in-cell (PIC) codes. Here, this paper addresses this issue by using the charge-free electric field $E_0$ calculated using COMSOL Multiphysics to determine local and global SCLCD. The SCLCD obtained by using the surface average of $|E_0|^2$ on the cathode recovers theoretical results for one-dimensional (1D) planar, cylindrical, and tip-to-tip geometries in appropriate limits. We next compared tip-to-tip calculations with the SCLCD obtained using the PIC code Empire. The SCLCD calculated using COMSOL agreed well with Empire for flatter 1D tip-to-tip geometries and diverged with increasing sharpness. Physically, Empire predicts lower SCLCD than COMSOL because the electrons spread due to concentrated space-charge at the tip, whereas theory assumes that the electrons follow the charge-free electric field lines. We further assess the behavior of the SCLCD for tips protruding from the centers of flat, circular plates of various areas. Larger plate areas with constant tip size recover the 1D planar SCLCD globally and 1D tip-to-tip SCLCD locally, while reducing the difference between Empire and COMSOL calculations since larger plates capture more of the emitted electrons, reducing SCLCD suppression due to beam spreading. These results show that charge-free electric field simulations can be used to determine the SCLCD without needing to simulate particle dynamics in PIC.

Wright, Jack K. [Purdue Univ., West Lafayette, IN ↗

NASA NTRS2002

Advancements in Binder Systems for Solid Freeform Fabrication

Paper will present recent developments in advanced material binder systems for solid freeform fabrication (SFF) technologies. The advantage of SFF is the capability to custom fabricate complex geometries directly from computer aided design data in layer- by-layer fashion, eliminated the need for traditional fixturing and tooling. Binders allow for the low temperature processing of 'green' structural materials, either metal, ceramic or composite, in traditional rapid prototyping machines. The greatest obstacle comes when green parts must then go through a sintering or burnout process to remove the binders and fully densify the parent material, without damaging or distorting the original part geometry. Critical issues and up-to-date assessments will be delivered on various material systems.

Cooper, Ken↗

DOE OSTI2013

MICADO: Parallel implementation of a 2D-1D iterative algorithm for the 3D neutron transport problem in prismatic geometries

The large increase in computing power over the past few years now makes it possible to consider developing 3D full-core heterogeneous deterministic neutron transport solvers for reference calculations. Among all approaches presented in the literature, the method first introduced in [1] seems very promising. It consists in iterating over resolutions of 2D and ID MOC problems by taking advantage of prismatic geometries without introducing approximations of a low order operator such as diffusion. However, before developing a solver with all industrial options at EDF, several points needed to be clarified. In this work, we first prove the convergence of this iterative process, under some assumptions. We then present our high-performance, parallel implementation of this algorithm in the MICADO solver. Benchmarking the solver against the Takeda case shows that the 2D-1D coupling algorithm does not seem to affect the spatial convergence order of the MOC solver. As for performance issues, our study shows that even though the data distribution is suited to the 2D solver part, the efficiency of the ID part is sufficient to ensure a good parallel efficiency of the global algorithm. After this study, the main remaining difficulty implementation-wise is about the memory requirement of a vector used for initialization. An efficient acceleration operator will also need to be developed. (authors)

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2000

A Domain-Decomposed Multilevel Method for Adaptively Refined Cartesian Grids with Embedded Boundaries

Preliminary verification and validation of an efficient Euler solver for adaptively refined Cartesian meshes with embedded boundaries is presented. The parallel, multilevel method makes use of a new on-the-fly parallel domain decomposition strategy based upon the use of space-filling curves, and automatically generates a sequence of coarse meshes for processing by the multigrid smoother. The coarse mesh generation algorithm produces grids which completely cover the computational domain at every level in the mesh hierarchy. A series of examples on realistically complex three-dimensional configurations demonstrate that this new coarsening algorithm reliably achieves mesh coarsening ratios in excess of 7 on adaptively refined meshes. Numerical investigations of the scheme's local truncation error demonstrate an achieved order of accuracy between 1.82 and 1.88. Convergence results for the multigrid scheme are presented for both subsonic and transonic test cases and demonstrate W-cycle multigrid convergence rates between 0.84 and 0.94. Preliminary parallel scalability tests on both simple wing and complex complete aircraft geometries shows a computational speedup of 52 on 64 processors using the run-time mesh partitioner.

Aftosmis, M. J.↗

NASA NTRS1993

A computational study of wingtip vortex flowfield

The near-field behavior of a wingtip vortex flow is studied computationally using an incompressible flow solver for the Navier-Stokes equations based on the artificial compressibility method. Inaccuracies in current computational studies are addressed, especially, the role of numerical errors and transition/turbulence modeling. A subset problem is devised in order to make the study of vortex preservation more tractable. As part of the numerical checks, the flow is first run laminar while performing a systematic grid refinement study for the subset problem. Further studies on the numerical errors are conducted with the measured Reynolds stresses introduced into the momentum equations as source terms. As a preliminary study of turbulent flows, the one-equation Baldwin-Barth turbulence model is implemented as well as the approximation of the production term. The full-geometry case is computed using 1.1 million grid points. The results are compared with experiment.

Dacles-Mariani, Jennifer↗

NASA NTRS2002

Multi-Zone Liquid Thrust Chamber Performance Code with Domain Decomposition for Parallel Processing

Computational Fluid Dynamics (CFD) has considerably evolved in the last decade. There are many computer programs that can perform computations on viscous internal or external flows with chemical reactions. CFD has become a commonly used tool in the design and analysis of gas turbines, ramjet combustors, turbo-machinery, inlet ducts, rocket engines, jet interaction, missile, and ramjet nozzles. One of the problems of interest to NASA has always been the performance prediction for rocket and air-breathing engines. Due to the complexity of flow in these engines it is necessary to resolve the flowfield into a fine mesh to capture quantities like turbulence and heat transfer. However, calculation on a high-resolution grid is associated with a prohibitively increasing computational time that can downgrade the value of the CFD for practical engineering calculations. The Liquid Thrust Chamber Performance (LTCP) code was developed for NASA/MSFC (Marshall Space Flight Center) to perform liquid rocket engine performance calculations. This code is a 2D/axisymmetric full Navier-Stokes (NS) solver with fully coupled finite rate chemistry and Eulerian treatment of liquid fuel and/or oxidizer droplets. One of the advantages of this code has been the resemblance of its input file to the JANNAF (Joint Army Navy NASA Air Force Interagency Propulsion Committee) standard TDK code, and its automatic grid generation for JANNAF defined combustion chamber wall geometry. These options minimize the learning effort for TDK users, and make the code a good candidate for performing engineering calculations. Although the LTCP code was developed for liquid rocket engines, it is a general-purpose code and has been used for solving many engineering problems. However, the single zone formulation of the LTCP has limited the code to be applicable to problems with complex geometry. Furthermore, the computational time becomes prohibitively large for high-resolution problems with chemistry, two-equation turbulence model, and two-phase flow. To overcome these limitations, the LTCP code is rewritten to include the multi-zone capability with domain decomposition that makes it suitable for parallel processing, i.e., enabling the code to run every zone or sub-domain on a separate processor. This can reduce the run time by a factor of 6 to 8, depending on the problem.

Homayun K. Navaz↗

DOE OSTI2018

Environmental Cracking and Irradiation Resistant Stainless Steels by Additive Manufacturing

Metal additive manufacturing (AM), or metal 3D printing is an emergent advanced manufacturing method that can create near net shape geometries directly from computer models. This technology can provide the capability to rapidly fabricate complex parts that may be required to enhance the integrity of reactor internals components. Such opportunities may be observed during a plant refueling outage and AM parts can be rapidly custom designed, manufactured and deployed within the outage interval. Additive manufacturing of stainless steel (SS) components can add business benefits on fast delivery on repair hardware, installation tooling, new design prototypes tests, etc. For the nuclear industry, the supply chain is always an issue for reactor service. AM can provide through-life supply chain (40-60 years) for high-value low-volume components. In the meantime, the capability of generating complex geometries and functional gradient materials will improve the performance, reduce the overall component cost, plant asset management cost and increase the plant reliability by the improvement in materials performance in nuclear environments. While extensive work has been conducted regarding additively manufacturing of austenitic SS parts, most efforts focused only on basic attributes such as porosity, residual stress, basic tensile properties, along with components yield and process monitoring. Little work has been done to define and evaluate the material requirements for nuclear applications. Technical gaps exist, which limit this technology adoption in the nuclear industry, which includes high manufacturing cost, unknown risks, limited nuclear related data, lack of specification and qualification methods, and no prior business experience. The main objective of this program was to generate research data to address all these technical gaps and establish a commercial practice to use AM technology in the nuclear power industry. The detailed objectives are listed as follows: (1) Evaluate nuclear related properties of AM 316L SS, including microstructure, tensile properties, impact toughness, stress corrosion cracking (SCC), corrosion fatigue (CF), irradiation effects, and irradiation assisted stress corrosion cracking (IASCC). (2) Understand the correlations among laser processing, heat treatment, microstructure and SCC/irradiation properties; (3) Optimize and improve the manufacturing process to achieve enhanced nuclear application properties; (4) Fabricate, evaluate, qualify and test a prototype reactor component to demonstrate the commercial viability and cost benefit; (5) Create regulatory approval path and commercialization plans for the production of a commercial reactor component.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1994

Forebody Tangential Slot Blowing on an Aircraft Geometry

The effect of forebody tangential slot blowing on the flowfield about an F/A-18 aircraft is investigated numerically using solutions of the Navier-Stokes equations. Computed solutions are obtained for an aircraft geometry which includes the fuselage, a wing with deflected leading-edge flap, empennage, and a faired-over engine inlet. The computational slot geometry corresponds to that used in full-scale wind-tunnel tests. Solutions are computed using flight test conditions and jet mass flow ratios equivalent to wind-tunnel test conditions. The effect of slot location is analyzed by computing two nontime-accurate solutions with a 16-in. slot located 3 in. and 11 in. aft of the nose of the aircraft. These computations resolve the trends observed in the full-scale wind-tunnel test data. The flow aft of the leading-edge extension vortex burst is unsteady. A time-accurate solution is obtained to investigate the flow characteristics aft of the vortex burst, including the effect of blowing on tail buffet.

Gee, Ken↗

DOE OSTI2015

Towards a global model of spin-orbit coupling in the halocarbenes

We report a global analysis of spin-orbit coupling in the mono-halocarbenes, CH(D)X, where X = Cl, Br, and I. These are model systems for examining carbene singlet-triplet energy gaps and spin-orbit coupling. Over the past decade, rich data sets collected using single vibronic level emission spectroscopy and stimulated emission pumping spectroscopy have yielded much information on the ground vibrational level structure and clearly demonstrated the presence of perturbations involving the low-lying triplet state. To model these interactions globally, we compare two approaches. First, we employ a diabatic treatment of the spin-orbit coupling, where the coupling matrix elements are written in terms of a purely electronic spin-orbit matrix element which is independent of nuclear coordinates, and an integral representing the overlap of the singlet and triplet vibrational wavefunctions. In this way, the structures, harmonic frequencies, and normal mode displacements from ab initio calculations were used to calculate the vibrational overlaps of the singlet and triplet state levels, including the full effects of Duschinsky mixing. These calculations have allowed many new assignments to be made, particularly for CHI, and provided spin-orbit coupling parameters and values for the singlet-triplet gaps. In a second approach, we have computed and fit full geometry dependent spin-orbit coupling surfaces and used them to compute matrix elements without the product form approximation. Those matrix elements were used in similar fits varying the anharmonic constants and singlet-triplet gap to reproduce the experimental levels. The derived spin-orbit parameters for carbenes CHX (X = Cl, Br, and I) show an excellent linear correlation with the atomic spin-orbit constant of the corresponding halogen, indicating that the spin-orbit coupling in the carbenes is consistently around 14% of the atomic value.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

DIF3D-VARIANT 12.0: Updates and New Features

The DIF3D code has been a workhorse of fast reactor analysis work at Argonne National Laboratory for over 40 years. In 1995, a transport option called VARIANT was added to DIF3D to improve the flux solutions for fast reactor problems which we term DIF3D-VARIANT today. DIF3D-VARIANT performs nodal neutron transport calculations using P N or SP N theory in Cartesian and hexagonal two- and three-dimensional geometries. The limited computing capabilities of the time restricted DIF3D-VARIANT to use at most a 6 th order spatial approximation combined with a P3 flux approximation and P1 scattering kernel for a 33 group structure on most studied reactor problems. Computer capabilities have increased steadily since 1995 and today much larger space-angle-energy approximations are possible. This manuscript serves as an update to the theory section of the original DIF3D-VARIANT manual and details more than twenty years of changes made to DIF3D to make version 12 which was released on November 1 st , 2024. The primary focus of the initial work was to extend the space-angle approximations available in DIF3D-VARIANT such that the error due to transport approximations could be better understood. This work was started and completed in 2002 and marked the official version 10. Unfortunately, those higher order approximations could not be used at that time due to the memory constraints of the BPOINTER part of DIF3D (limited to 2 GB). In version 11, completed in 2012, BPOINTER was circumvented in DIF3D-VARIANT for the largest arrays by introducing a Fortran 90 module called LMA (Large Memory Array). This seamlessly replaces all of the functionality of the BPOINTER concept, but it allows 64 bit addressing for every array such that they can be larger than 2 GB. It is now common for DIF3D-VARIANT jobs to consume 50 GB of memory on modern workstations when using high order space-angle approximations and a large number of groups. Many improvements were made to version 11 from 2012 to 2022 when work to create version 12 started. For version 12, several parts of DIF3D were updated to improve performance and thread parallelism was introduced to further reduce the runtime. Numerous minor bugs were discovered in DIF3D-VARIANT as part of the process of creating the perturbation and sensitivity code PERSENT. All of these algorithmic problems were identified in the transition from version 10 to version 11 which prevented DIF3D-VARIANT from running efficiently and reliably. Firstly, the coarse mesh rebalance scheme would routinely diverge and a study detailed in this report demonstrates how it was also typically not effective. This is not a failure of the coarse mesh rebalance methodology, but a failure of its implementation in DIF3D-VARIANT for hexagonal geometries. The fission source extrapolation algorithm was also found to be unreliable on larger group structure problems, leading to divergence in some cases and a negligible improvement in performance overall. Finally, the “Omega” acceleration applied to the partial current solver routine of DIF3D-VARIANT was found to cause DIF3D-VARIANT to converge to the wrong answer. To resolve these issues, both the coarse mesh rebalance and fission source extrapolation were permanently disabled in version 11. The Tchebychev acceleration was put in as a temporary reliable alternative but it is generally inferior to coarse mesh rebalance or coarse mesh finite difference. For the Omega acceleration, the factor was restricted to guarantee that it would not cause follow-on errors in PERSENT. Due to limited funding to support maintenance and development of DIF3D in the last 10 years, no effort was spent since to resolve the outer iteration acceleration. Except for the threading work, all of the changes discussed in this manuscript refer to changes made between version 10 and version 11. Performance comparisons are done to demonstrate the improvements from version 9 to version 12. As will be demonstrated, the updated versi

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2001

Design and Calibration of Autonomous Coherent Doppler Lidar for Space Missions

Developed a new algorithm for the simulation of three dimensional homogeneous turbulent velocity fields. For typical atmospheric conditions it is impossible to produce a simulated velocity field that simultaneously satisfy a given spatial correlation and the corresponding spatial spectrum because of spectral aliasing. The new algorithms produce a turbulent velocity field which has accurate spatial correlations which is required for performance predictions from space-based systems. Developed a new algorithm for extracting the spatial statistics of the atmospheric velocity field using coherent Doppler lidar. The performance of the algorithm was compared with past methods and the new algorithm produces useful results for space-based data, which was not possible before. Developed new methods for verification of the errors in ground-based and space-based Doppler lidar wind measurements. These new methods do not require independent in situ data. This is an important issue for the verification of space-based Doppler lidar measurements of the global wind field. The performance of the new algorithm was compared with past results for both space-based and ground-based operation. The new algorithm has the best performance and is the only algorithm that performed satisfactory for spacebased operation. The performance of coherent Doppler lidar for a space missions with various scanning geometries was determined using computer simulation which contained the effects of random instrumental velocity errors, wind shear, wind variability along the range-gate and from shot-to-shot, and random variations in atmospheric aerosol backscatter over the measurement volume. The bias in the velocity estimates was small and the accuracy in the is typically less than 0.5 m/s for high signal conditions. For a large number of shot per velocity estimate, the threshold signal level for acceptable estimates is proportional to the number of shots to the minus one half power. This agrees with previous results determined for ground-based measurements. The use of multi-element optical detectors for autonomous operation of coherent Doppler lidar was shown to be a very promising technique. Optimal detector geometries were determined by computer simulation of performance: for ground-based testing with a fixed calibration target and for space-based operation using the random surface returns. The effects of refractive turbulence on ground-based calibration of coherent Doppler lidar was determined by computer simulations and compared with theoretical predictions. New techniques were required to correctly predict performance for the focused beam geometry commonly used for verification of space-based operation. An improved velocity estimator was evaluated for space-based applications were signal shot measurements are used to produce vector wind measurements. This permits more accurate measurements when the signal level is not known a priori or not available from multiple shot measurements. The average Doppler lidar signal spectrum including the effects of velocity turbulence was derived and calculated. This permits new estimation algorithms for turbulence based on spectral estimates. In situ atmospheric measurements were conducted and analyzed using an instrumented kite-platform. This work helps provide the required in situ data for verification of Doppler lidar velocity statistics.

Frehlich, Rod G.↗

DOE OSTI2019

Effect of HfO{sub 2} on the dielectric, optoelectronic and energy harvesting properties of PVDF

In this article, energy recovery based on PVDF doped with HfO{sub 2} is proposed. The free energy of CH{sub 2}=CF{sub 2} is determined in different base with the B3LPY functional. The basis set LanL2DZ was chosen because it takes into account the atom of hafnium of atomic number Z=72 which exceeds the extension of some basis sets. In addition, LanL2DZ gives an accurate result and a reasonable computing time. The geometries of the molecules were optimized with B3LPY/LanL2DZ. The motivation of this study is the improvement of the optoelectronic, dielectric and piezoelectric properties of PVDF by introducing HfO{sub 2} into its matrix. We determined the parameters of (−CH{sub 2}−CF{sub 2}−){sub 3}⋅xHfO{sub 2} and identified the effect of HfO{sub 2} on the PVDF. It appears that the permittivity of the modified PVDF increases. When the PVDF is doped once or twice, a fluorine atom is captured by the hafnium. The migration of fluorine towards HfO{sub 2} considerably favors the electric polarization of the molecule. It then results in an important dipole moment with a polar phase undoubtedly favored. Our results show that the molecule (−CH{sub 2}−CF{sub 2}−){sub 3}⋅HfO{sub 2} is a good dielectric material (E{sub g}=5.90 eV) and can be a good piezoelectric material. The electronic affinity of the modified PVDF is significantly higher than that of virgin PVDF. This demonstrates that HfO{sub 2}-doped PVDF is more stable than virgin PVDF. The piezoelectric properties are significantly improved. The piezoelectric coefficient varies between 13.111 and 25.635 pC N{sup −1} for the modified PVDF compared to 11.979 pC N {sup −1} for the virgin PVDF. In conclusion, HfO{sub 2} improves the dielectric, optoelectronic and piezoelectric properties of PVDF.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Process optimization of complex geometries using feed forward control for laser powder bed fusion additive manufacturing

Additive manufacturing (AM) enables the fabrication of complex designs that are difficult to create by other means. Metal parts manufactured by laser powder bed fusion (LPBF) can incorporate intricate design features and demonstrate desirable mechanical properties. However, printing a part that is qualified for its intended application often involves reprinting and discarding many parts to eliminate defects, improve dimensional accuracy, and increase repeatability. The process of iteratively converging on the appropriate build parameters increases the time and cost of creating functional LPBF manufactured parts. This work describes a fast, scalable method for part-scale process optimization of arbitrary geometries. Additionally, the computational approach uses feature extraction to identify scan vectors in need of parameter adaptation and applies results from simulation-based feed forward control models. This method provides a framework to quickly optimize complex parts through the targeted application of models with a range of fidelity and by automating the transfer of optimization strategies to new part designs. The computational approach and algorithmic framework are described, a software package is implemented, the method is applied to parts with complex features, and parts are printed on a customized open architecture LPBF machine.

3D printing↗