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DOE OSTI2023

Asymmetric Electrode Work Function Customization via Top Electrode Replacement in Ferroelectric and Field–Induced Ferroelectric Hafnium Zirconium Oxide Thin Films

Non-volatile memory device structures such as ferroelectric random-access memory and ferroelectric tunnel junctions employ switchable spontaneous polarization to hold binary states. These devices can potentially benefit from the imposition of spontaneous internal biases and their resulting effect on the polarization properties of the ferroelectric (or field-induced ferroelectric/ antiferroelectric) layer. While HfO 2 -based thin films are ideal candidates for implementation into these devices due to their scalability and silicon compatibility, the phase purity of these oxides is sensitive to the selection of electrode material, preventing incorporation of asymmetric electrode layers into such structures. Within this work, electrode replacement following post-metallization anneal processing is introduced as a route to achieve ferroelectric and field-induced ferroelectric Hf x Zr 1–x O 2 (HZO) thin films with electrode-independent phase constitutions. The effects of this process and the corresponding internal biases imposed across the HZO layers due to asymmetric work functions are investigated. It is shown that internal biases vary in magnitude in accordance with prediction based on the work functions of the replaced electrode layers and affect remanent polarization magnitudes. Accordingly, electrode replacement presents a processing route that can readily produce HZO films with spontaneous internal biases and electrode- independent phase constitutions, facilitating implementation of these ferroelectrics into the next generation device structures.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Machine-learning based model reduction for partial differential equations

We develop a novel synergistic approach between model reduction and machine learning. The specific goal of this project is to aid in the construction of reduced order models for basis functions that are custom-made to represent the solution of partial differential equations. Partial differential equations (PDEs) are one of the main mathematical tools for describing physical phenomena. However, due to either efficiency or necessity, for many real-world problems, we are interested in constructing reduced order models (ROMs) which focus only on the explicit computation of subsets of the active spatio-temporal scales in the problem, while treating the interaction with the rest of the scales approximately. The task of accurate representation of such interactions (usually called memory terms) constitutes a vast area of research known as model reduction. PI Stinis has significant expertise in the construction of ROMs for complex systems. In addition, in recent work with the project key participant Qadeer, they have utilized machine learning to acquire custom-made basis functions (CBFs) to expand the solutions of PDEs. In the proposed work, we will merge the two concepts by constructing ROMs for subsets of the CBFs needed to represent the solution of a PDE. Specifically, we will use the Mori-Zwanzig model reduction formalism to construct ROMs for subsets of CBFs for nonlinear PDEs of various complexity, as well as investigate the usage of CBFs in the spectral vanishing viscosity method for problems that can form shocks in finite time. The outcome of the research is aimed to be proof-of-concept about a novel synergistic approach between model reduction and machine learning, thus advancing the field of scientific machine learning. Such a capability will benefit the efficient modeling of physical systems appearing in various areas of interest to the DOE.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2006

XBoard: A Framework for Integrating and Enhancing Collaborative Work Practices

Teams typically collaborate in different modes including face-to-face meetings, meetings that are synchronous (i. e. require parties to participate at the same time) but distributed geographically, and meetings involving asynchronously working on common tasks at different times. The XBoard platform was designed to create an integrated environment for creating applications that enhance collaborative work practices. Specifically, it takes large, touch-screen enabled displays as the starting point for enhancing face-to-face meetings by providing common facilities such as whiteboarding/electronic flipcharts, laptop projection, web access, screen capture and content distribution. These capabilities are built upon by making these functions inherently distributed by allowing these sessions to be easily connected between two or more systems at different locations. Finally, an information repository is integrated into the functionality to provide facilities for work practices that involve work being done at different times, such as reports that span different shifts. The Board is designed to be extendible allowing customization of both the general functionality and by adding new functionality to the core facilities by means of a plugin architecture. This, in essence, makes it a collaborative framework for extending or integrating work practices for different mission scenarios. XBoard relies heavily on standards such as Web Services and SVG, and is built using predominately Java and well-known open-source products such as Apache and Postgres. Increasingly, organizations are geographically dispersed, and rely on "virtual teams" that are assembled from a pool of various partner organizations. These organizations often have different infrastructures of applications and workflows. The XBoard has been designed to be a good partner in these situations, providing the flexibility to integrate with typical legacy applications while providing a standards-based infrastructure that is readily accepted by most organizations. The XBoard has been used on the Mars Exploration Rovers mission at JPL, and is currently being used or considered for use in pilot projects at Johnson Space Center (JSC) Mission Control, the University of Arizona Lunar and Planetav Laboratory (Phoenix Mars Lander), and MBART (Monterey Bay Aquarium Research Institute).

Shab, Ted↗

NASA NTRSDate not supplied

Custom Integration of Multiple Medical Functionalities

INTRODUCTION: Previous spaceflight experience and results from probabilistic risk assessment of spaceflight medical risk have highlighted the need for vital sign measurements, medical scopes, and clinical imaging tools for managing medical conditions during spaceflight. The Human Research Program’s Exploration Medical Capability (ExMC) Element and the Mars Campaign Office’s Exploration Medical Integrated Product Team (XMIPT) have performed ground-based evaluations of two Commercial-off-the-Shelf (COTS) Multi-functional Integrated Medical (MIM) devices, which integrate various medical capabilities together in one device. The key findings from these evaluations are presented in a complementary presentation, leaving this presentation to focus on forward recommendations for customized integration of multiple medical functionalities. KEY COMPONENTS: The key features of a custom integration of multiple medical functionalities includes devices and capabilities that optimally reduce medical risk. The COTS MIM devices incorporated functionality for best supporting Earth-based, emergency, pre-hospital care. Our custom integration will use probabilistic risk assessment tools, such as the Medical Extensible Dynamic Probabilistic Risk Assessment Tool (MEDPRAT), to determine the optimal functionality to include based on medical risk minimization. An additional feature of custom integration includes the ability to adapt to different requirements within different vehicles and/or missions. The COTS MIM devices store data in patient specific records, however, the format of the records is not modifiable, and data are not easily transferred from the MIM device to a central data architecture outside of the manufacturer’s established system. Our concept for custom integration will use devices that have an open application programming interface, which can easily connect to independent data architectures and third-party visualization software. The ultrasound capabilities included within the COTS MIM devices did not satisfy many of the Artemis Research and Operations Working Group’s ultrasound functional needs, and therefore, incorporation of higher quality ultrasound capabilities within a customized integration will be beneficial. The COTS MIM devices included minimal procedural guidance and clinical decision support tools. Supplemental tools of this type would need to be supplied along with the COTS MIM devices if they were to be used operationally, so another advantage of customization is the ability to integrate these support tools along with the medical functionality, for a more streamlined user experience. CONCLUSION: Investigation of a customized integration of medical functionality provides a method for further understanding the needs of a long-term exploration spaceflight medical system. The crew members of these exploration missions will need to operate more and more independently from Earth-based ground support. Therefore, having an optimized, streamlined medical system, which contains the functionality and supporting information needed, while remaining within mission and vehicle constraints, will help to maintain crew health and performance, which is necessary for achieving high levels of mission success.

B E Lewandowski↗

NASA NTRS2006

A Comparison of Functional Models for Use in the Function-Failure Design Method

When failure analysis and prevention, guided by historical design knowledge, are coupled with product design at its conception, shorter design cycles are possible. By decreasing the design time of a product in this manner, design costs are reduced and the product will better suit the customer s needs. Prior work indicates that similar failure modes occur with products (or components) with similar functionality. To capitalize on this finding, a knowledge base of historical failure information linked to functionality is assembled for use by designers. One possible use for this knowledge base is within the Elemental Function-Failure Design Method (EFDM). This design methodology and failure analysis tool begins at conceptual design and keeps the designer cognizant of failures that are likely to occur based on the product s functionality. The EFDM offers potential improvement over current failure analysis methods, such as FMEA, FMECA, and Fault Tree Analysis, because it can be implemented hand in hand with other conceptual design steps and carried throughout a product s design cycle. These other failure analysis methods can only truly be effective after a physical design has been completed. The EFDM however is only as good as the knowledge base that it draws from, and therefore it is of utmost importance to develop a knowledge base that will be suitable for use across a wide spectrum of products. One fundamental question that arises in using the EFDM is: At what level of detail should functional descriptions of components be encoded? This paper explores two approaches to populating a knowledge base with actual failure occurrence information from Bell 206 helicopters. Functional models expressed at various levels of detail are investigated to determine the necessary detail for an applicable knowledge base that can be used by designers in both new designs as well as redesigns. High level and more detailed functional descriptions are derived for each failed component based on NTSB accident reports. To best record this data, standardized functional and failure mode vocabularies are used. Two separate function-failure knowledge bases are then created aid compared. Results indicate that encoding failure data using more detailed functional models allows for a more robust knowledge base. Interestingly however, when applying the EFDM, high level descriptions continue to produce useful results when using the knowledge base generated from the detailed functional models.

Stock, Michael E.↗

NASA NTRS2012

Space Environments and Spacecraft Effects Organization Concept

The National Aeronautics and Space Administration (NASA) is embarking on a course to expand human presence beyond Low Earth Orbit (LEO) while also expanding its mission to explore the solar system. Destinations such as Near Earth Asteroids (NEA), Mars and its moons, and the outer planets are but a few of the mission targets. Each new destination presents an opportunity to increase our knowledge of the solar system and the unique environments for each mission target. NASA has multiple technical and science discipline areas specializing in specific space environments disciplines that will help serve to enable these missions. To complement these existing discipline areas, a concept is presented focusing on the development of a space environments and spacecraft effects (SENSE) organization. This SENSE organization includes disciplines such as space climate, space weather, natural and induced space environments, effects on spacecraft materials and systems and the transition of research information into application. This space environment and spacecraft effects organization will be composed of Technical Working Groups (TWG). These technical working groups will survey customers and users, generate products, and provide knowledge supporting four functional areas: design environments, engineering effects, operational support, and programmatic support. The four functional areas align with phases in the program mission lifecycle and are briefly described below. Design environments are used primarily in the mission concept and design phases of a program. Engineering effects focuses on the material, component, sub-system and system-level selection and the testing to verify design and operational performance. Operational support provides products based on real time or near real time space weather to mission operators to aid in real time and near-term decision-making. The programmatic support function maintains an interface with the numerous programs within NASA, other federal government agencies, and the commercial sector to ensure that communications are well established and the needs of the programs are being met. The programmatic support function also includes working in coordination with the program in anomaly resolution and generation of lessons learned documentation. The goal of this space environment and spacecraft effects organization is to develop decision-making tools and engineering products to support all mission phases from mission concept through operations by focusing on transitioning research to application. Products generated by this space environments and effects application are suitable for use in anomaly investigations. This paper will describe the scope of the TWGs and their relationship to the functional areas, and discuss an organizational structure for this space environments and spacecraft effects organization.

Edwards, David L.↗

NASA NTRS2012

An Overview of the Space Environments and Spacecraft Effects Organization Concept

The National Aeronautics and Space Administration (NASA) is embarking on a course to expand human presence beyond Low Earth Orbit (LEO) while also expanding its mission to explore our Earth, and the solar system. Destinations such as Near Earth Asteroids (NEA), Mars and its moons, and the outer planets are but a few of the mission targets. Each new destination presents an opportunity to increase our knowledge on the solar system and the unique environments for each mission target. NASA has multiple technical and science discipline areas specializing in specific space environments fields that will serve to enable these missions. To complement these existing discipline areas, a concept is presented focusing on the development of a space environment and spacecraft effects (SESE) organization. This SESE organization includes disciplines such as space climate, space weather, natural and induced space environments, effects on spacecraft materials and systems, and the transition of research information into application. This space environment and spacecraft effects organization will be composed of Technical Working Groups (TWG). These technical working groups will survey customers and users, generate products, and provide knowledge supporting four functional areas: design environments, engineering effects, operational support, and programmatic support. The four functional areas align with phases in the program mission lifecycle and are briefly described below. Design environments are used primarily in the mission concept and design phases of a program. Environment effects focuses on the material, component, sub-system, and system-level response to the space environment and include the selection and testing to verify design and operational performance. Operational support provides products based on real time or near real time space weather to mission operators to aid in real time and near-term decision-making. The programmatic support function maintains an interface with the numerous programs within NASA, other federal government agencies, and the commercial sector to ensure that communications are well established and the needs of the programs are being met. The programmatic support function also includes working in coordination with the program in anomaly resolution and generation of lessons learned documentation. The goal of this space environment and spacecraft effects organization is to develop decision-making tools and engineering products to support all mission phases from mission concept through operations by focusing on transitioning research to application. Products generated by this space environments and effects application are suitable for use in anomaly investigations. This paper will describe the scope and purpose of the space environments and spacecraft effects organization and describe the TWG's and their relationship to the functional areas.

Edwards, David L.↗

DOE OSTI2026

Learning interpretable surface elasticity properties from bulk properties via neural network equation learners

Surface elasticity is central to understanding the mechanics and stability of surfaces and interfaces. It is characterized by quantities such as surface tension, residual surface stress, and surface stiffness. However their analytical expressions are typically difficult to derive from atomistic data, and depend strongly on modeling choices. This work presents a neural network-based equation learner which combines customized activation functions and connection-based pruning to discover parsimonious, closed-form equations for surface elasticity from atomistic simulations. Applying the method to seven face-centered cubic (FCC) metals, our equation learner uncovers interpretable equations that describe both low-Miller index and high-Miller index surface properties, capturing long-tail property distributions accurately. The discovered expressions are decoupled into two components: a universal, geometry-driven orientation function, and material-specific baseline coefficients. We find that lower-order properties such as surface tension are fundamentally geometry dependent, while higher-order properties such as surface stress and elasticity show more complex geometry and material dependence. We also relate material dependent coefficients to bulk properties, forming a clear map from bulk material properties to surface elasticity. Overall, this approach demonstrates that interpretable neurosymbolic machine learning can bridge the gap between atomistic simulations and physical laws, enabling the discovery of generalizable structure–property relationships for materials science phenomena such as surface elasticity.

Equation learning↗

NASA NTRS2011

Development of the ISS EMU SPEEDR

The Self Powered EVA EMU Data Recorder (SPEEDR) is an FPGA (Field-programmable gate array) based device designed to collect high-rate EMU (Extravehicular Mobility Unit) PLSS (Primary Life Support Subsystem) data for download at a later time. The existing EMU PLSS data down-link capability during EVA is one data packet every 2 minutes and is subject to bad packets or loss of signal. High-rate PLSS data is generated by the ECWS (Enhanced Caution and Warning System) but is not normally captured or distributed. Access to high-rate data will increase the capability of EMU anomaly resolution team to pinpoint issues remotely, saving crew time by reducing required call-down Q&A and on-orbit diagnostic activities. With no Shuttle flights post FY11, and potentially limited down-mass capability, the ISS crew and ground support personnel will have to be capable of on-orbit operations to maintain, diagnose, repair, and return to service EMU hardware, possibly through 2028. Collecting high-rate EMU PLSS data during both IVA (Intravehicular Activity) and EVA (Extravehicular Activity) operations will provide trending analysis for life extension and/or predictive performance. The SPEEDR concept has generated interest as a tool/technology that could be used for other ISS subsystems or future exploration-class space suits where hardware reliability/availability is critical and low/variable bandwidth may require "store then forward" methodology. Preliminary work in FY11 produced a functional prototype consisting of an FPGA evaluation board, custom memory/interface circuit board, and custom software. The SPEEDR concept includes a stand-alone battery that is recharged by a computer USB (Universal Serial Bus) port while data is being downloaded.

Bernard. Craig↗

NASA NTRS2012

Development of the Self-Powered Extravehicular Mobility Unit Extravehicular Activity Data Recorder

The Self-Powered Extravehicular Mobility Unit (EMU) Extravehicular Activity (EVA) Data Recorder (SPEEDR) is a field-programmable gate array (FPGA)-based device designed to collect high-rate EMU Primary Life Support Subsystem (PLSS) data for download at a later time. During EVA, the existing EMU PLSS data downlink capability is one data packet every 2 minutes and is subject to bad packets or loss of signal. Higher-rate PLSS data is generated by the Enhanced Caution and Warning System but is not normally captured or distributed. Access to higher-rate data will increase the capability of EMU anomaly resolution team to pinpoint issues remotely, saving crew time by reducing required call-down Q&A and on-orbit diagnostic activities. With no Space Shuttle flights post Fiscal Year 2011 (FY11), and potentially limited down-mass capability, the ISS crew and ground support personnel will have to be capable of on-orbit operations to maintain, diagnose, repair, and return to service EMU hardware, possibly through 2028. Collecting high-rate EMU PLSS data during both intravehicular activity (IVA) and EVA operations will provide trending analysis for life extension and/or predictive performance. The SPEEDR concept has generated interest as a tool/technology that could be used for other International Space Station subsystems or future exploration-class space suits where hardware reliability/availability is critical and low/variable bandwidth may require store then forward methodology. Preliminary work in FY11 produced a functional prototype consisting of an FPGA evaluation board, custom memory/interface circuit board, and custom software. The SPEEDR concept includes a stand-alone battery that is recharged by a computer Universal Serial Bus (USB) port while data are being downloaded.

Bernard, Craig↗

NASA NTRS1992

SATWG networked quality function deployment

The initiative of this work is to develop a cooperative process for continual evolution of an integrated, time phased avionics technology plan that involves customers, technologists, developers, and managers. This will be accomplished by demonstrating a computer network technology to augment the Quality Function Deployment (QFD). All results are presented in viewgraph format.

Brown, Don↗

NASA NTRS1992

The power of cross-functional teams in driving total quality

Garrett Canada, a Division of Allied-Signal Aerospace Canada, has been a member of the Canadian aerospace industry for 40 years. Although Garrett Canada has always been a profitable division with a solid market share, the changing and turbulent business environment and globalization of the aerospace industry has created new demands and challenges. The marketplace is demanding faster introduction of new products, as well as shorter leadtimes for repairs and spares. It was recognized that reducing cycle times for new products and for ongoing production would not only satisfy our customers, it would also enhance our business performance through reduced inventories, lower past due, and more responsiveness to change. It was evident that drastic function changes were required if we were to maintain our position as a premier aerospace supplier. The challenge was to convert a stable, somewhat slow-paced work environment with strong functional boundaries into a boundaryless world class team functioning in a total quality environment and focused on customer satisfaction. Complete and uncompromised customer satisfaction has become our driving force, with Total Quality being our engine to continuously improve our processes and increase our speed. The way in which this transition has been brought about is the subject of this presentation.

Mcclung, Tim M.↗

NASA NTRS2017

OpenSatKit Enables Quick Startup for CubeSat Missions

The software required to develop, integrate, and operate a spacecraft is substantial regardless of whether its a large or small satellite. Even getting started can be a monumental task. To solve this problem, NASAs Core Flight System (cFS), NASA's 42 spacecraft dynamics simulator, and Ball Aerospaces COSMOS ground system have been integrated together into a kit called OpenSatKit that provides a complete and open source software solution for starting a new satellite mission. Users can have a working system with flight software, dynamics simulation, and a ground command and control system up and running within hours.Every satellite mission requires three primary categories of software to function. The first is Flight Software (FSW) which provides the onboard control of the satellites and its payload(s). NASA's cFS provides a great platform for developing this software. Second, while developing a satellite on earth, it is necessary to simulate the satellites orbit, attitude, and actuators, to ensure that the systems that control these aspects will work correctly in the real environment. NASAs 42 simulator provides these functionalities. Finally, the ground has to be able to communicate with the satellite, monitor its performance and health, and display its data. Additionally, test scripts have to be written to verify the system on the ground. Ball Aerospace's COSMOS command and control system provides this functionality. Once the OpenSatKit is up and running, the next step is to customize the platform and get it running on the end target. Starting from a fully working system makes porting the cFS from Linux to a users platform much easier. An example Raspberry Pi target is included in the kit so users can gain experience working with a low cost hardware target. All users can benefit from OpenSatKit but the greatest impact and benefits will be to SmallSat missions with constrained budgets and small software teams. This paper describes OpenSatKits system design, the steps necessary to run the system to target the Raspberry Pi, and future plans. OpenSatKit is a free fully functional spacecraft software system that we hope will greatly benefit the SmallSat community.

Software↗

NASA NTRS1995

An Overview of the Quality Function Deployment (QFD) Technique

QFD is a product planning tool and a process methodology that enables all organizations, departments, and individuals in a business or a project to systematically focus on the critical performance, functions, and/or characteristics of a product that are the most important to the customer. It is part of the Total Quality Management (TQM) concept.. This presentation describes the objectives of QFD, the process for implementing the technique, the benefits derived from proper implementation, the kinds of systems where QFD is best utilized, what the success factors are, how QFD works, some guidelines for selection of a QFD team, and the functional roles of key team members.

Quality Function Deployment QFD customer focus cus↗

DOE OSTI2023

Investigation of Nanoparticle Degradation in Hydrogen Fuel Cell Systems through Automated Electron Microscopy

Proton exchange membrane fuel cells (PEMFC) are promising devices for the deployment of hydrogen-powered heavy-duty vehicles, providing a higher efficiency for similar driving range and fueling time than the existing ones. However, PEMFCs still encounter durability challenges mainly due to catalyst degradation in the cathode. Mitigating these performance losses requires a better understanding of the degradation mechanisms under heavy-duty accelerated stress tests (ASTs) [1]. Scanning transmission electron microscopy (STEM) combined with energy dispersive X-ray spectroscopy (EDS) are key tools for the analysis of Pt and PtCo nanoparticle size, spatial distribution and composition [2]. Electron tomography is also used to determine the rate and type of degradation of catalyst nanoparticles as a function of their position on the carbon support. In this work, automated data acquisition software, paired with a custom Python code, have been used to study the effect of different accelerated stress tests (ASTs) on nanoparticle coarsening [2]. Figure 1 shows high-angle annular dark-field (HAADF)-STEM images and EDS maps comparing the cathodes of membrane electrode assemblies (MEAs) following an electrocatalyst AST performed under H2/N2 with that of the heavy-duty AST performed under H2/air. We will discuss how AST conditions affect considerably the spatial distribution of the nanoparticles across the electrode between the membrane and microporous layer. Although the median particle size increased more in the MEA aged under the heavy-duty AST, as determined using a high-throughput image analysis, the quantitative EDS measurements demonstrate that the electrocatalyst AST resulted in more Pt and Co dissolution from the cathode, which is another important indicator of electrocatalyst degradation. We will further present the impact of the relative humidity (% RH) on the degradation mechanisms demonstrated using the same approach. Electron tomography has been used to distinguish the Pt nanoparticles residing on the carbon support surface (exterior) from those within the pore structure (interior) in order to determine the relative stability of interior and exterior nanoparticles. As shown in Figure 2, we will compare the Pt catalyst particle size at the beginning of test (BOT) and end of test (EOT), and discuss the importance of automating the electron tomography workflow, i.e. acquisition, reconstruction, and visualization, to increase sampling and determine the standard deviation of these measurement. The outlook for utilizing low-dose cryo-tomography for limiting damage to the catalyst, support, and especially proton-conducting ionomer will also be discussed [3].

Amichi, Lynda↗

NASA NTRS2004

Office of Equal Opportunity Programs

The NASA Glenn Office of Equal Opportunity Programs works to provide quality service for all programs and/or to assist the Center in becoming a model workplace. During the summer of 2004, I worked with Deborah Cotleur along with other staff members to create and modify customer satisfaction surveys. This office aims to assist in developing a model workplace by providing functions as a change agent to the center by serving as an advisor to management to ensure equity throughout the Center. In addition, the office serves as a mediator for the Center in addressing issues and concerns. Lastly, the office provides assistance to employees to enable attainment of personal and organizational goals. The Office of Equal Opportunities is a staff office which reports and provides advice to the Center Director and Executive Leadership, implements laws, regulations, and presidential executive orders, and provides center wide leadership and assistance to NASA GRC employees. Some of the major responsibilities of the office include working with the discrimination complaints program, special emphasis programs (advisory groups), management support, monitoring and evaluation, contract compliance, and community outreach. During my internship in this office, my main objective was to create four customer satisfaction surveys based on EO retreats, EO observances, EO advisory boards, and EO mediation/counseling. I created these surveys after conducting research on past events and surveys as well as similar survey research created and conducted by other NASA centers, program for EO Advisory group members, leadership training sessions for supervisors, preventing sexual harassment training sessions, and observance events. I also conducted research on the style and format from feedback surveys from the Marshall Equal Opportunity website, the Goddard website, and the main NASA website. Using the material from the Office of Equal Opportunity Programs at Glenn Research Center along with my previous research, I created four customer satisfaction surveys. Additional information is included in the original extended abstract.

Chin, Jennifer L.↗

DOE OSTI2026

Tailored Silicone Network Architecture for Ultimate Mechanical Reinforcement

Hydrosilylation cured silicone elastomers are subject to reaction inefficiency, leading to incomplete and non-uniform crosslink networks, restricting the potential of mechanical reinforcement. This work investigates pre-synthesized, functional PDMS architectures as additives to improve ultimate mechanical performance relative to conventional single-step curing. Three custom, functional structures were prepared: a partially crosslinked PDMS scaffold (Structure A), a bottle-brush PDMS (Structure B), and a star-shaped PDMS derived from an MQ resin (Structure C). Rheological characterization was used to identify the ultimate design space and proper stoichiometric ratio for Structure A, and confirm successful formation of all structures for suitable incorporation into a base silicone formulation at 30wt%. Mechanical tests indicated that all three structures increased in ultimate tensile strength relative to their single-step counterparts, with Structure A providing additional improvements to toughness (432 vs. 258 kJ/m3) and ultimate elongation (158 vs. 115%). Furthermore, Structure B remained very soft in the unfilled state, while Structure C provided hardness (23 vs. 18 Shore A) and stiffness (780 vs. 420 kPa Young’s modulus) increases. In silica filled systems, Structure A retained increased strength but reduced elongation, while Structure B indicated strong reinforcement in terms of strength, toughness, and stiffness. Thermal analysis on the cure profiles of these materials suggested that pre-formation of network architectures enable a more complete reaction than a single-step process (15.9 vs. 15.1 J/g). Ultimately, these results indicate that tailoring PDMS architecture before the final cure can improve ultimate mechanical properties via improved network development in silicone elastomers. Furthermore, this work offers a promising strategy for designing higher-performance, more tunable silicone formulations.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Triangle Method for Dense ReLU Layers [SWR-25-72]

This software is an implementation of the methods for initializing and training neural networks to be more efficient per parameter, described more fully below and in the related publication: In theory, depth should make a ReLU network EXPONENTIALLY more efficient by enabling it to produce an exponential number of piecewise linear sections in its output. This reasoning is largely based on the work of mathematicians that have hand-constructed networks that make good use of depth. In practice however, even very deep ReLU networks that have been randomly initialized will behave identically to their shallow counterparts - missing an entire exponential dimension of efficiency. The triangle method is a first attempt at realizing the exponential potential of deep networks. Instead of randomly setting weights, we force pairs of neurons in each layer learn to build triangles (i.e. functions from [0,1] -> [0,1] that look like triangles). This is a very efficient pattern for generating lots of linear pieces because composing two triangular functions doubles the number of pieces with each composition. The triangle method is more than just a different initialization, it is a new paradigm of training. Instead of making direct updates to the matrix weights, we do an extra step of backpropagation to collect the derivatives of the loss function with respect to the shapes of the triangles, training them to tilt left or right. This process essentially holds the networks hand throughout the loss landscape and forces it to always use depth effectively by producing triangular shapes internally. This can produce several orders of magnitude of improvement on convex one-dimensional regression problems. Much more theoretical work is needed to realize its full potential beyond this context, but the implementation in this repository will still work in arbitrary numbers of dimensions. The file Triangle_Method.py is a generalized form of the method that will build each neuron its own custom 1-d convex activation function (with exponential efficiency). Example usage on one dimensional problems can be found in Example_Usage.ipynb and an example of using this in a real neural network can be found in Example_VGG16_CIFAR10.ipynb.

Milkert, Max [National Renewable Energy Laboratory↗