Derivative-based pre-training of graph neural networks for materials property predictions
General pre-training strategy of graph neural networks for materials science.
36 MATERIALS SCIENCE↗
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Computer signal processing for ultrasonic attenuation and velocity measurements for material property characterizations
Instrumentation and computer programming concepts that were developed for ultrasonic materials characterization are described. Methods that facilitate velocity and attenuation measurements are outlined. The apparatus described is based on a broadband, buffered contact probe using a pulse-echo approach for simultaneously measuring velocity and attenuation. Instrumentation, specimen condition, and signal acquisition and acceptance criteria are discussed. Typical results with some representative materials are presented.
Vary, A.↗
Improving materials property predictions for graph neural networks with minimal feature engineering *
Graph neural networks (GNNs) have been employed in materials research to predict physical and functional properties, and have achieved superior performance in several application domains over prior machine learning approaches. Recent studies incorporate features of increasing complexity such as Gaussian radial functions, plane wave functions, and angular terms to augment the neural network models, with the expectation that these features are critical for achieving a high performance. Here, we propose a GNN that adopts edge convolution where hidden edge features evolve during training and extensive attention mechanisms, and operates on simple graphs with atoms as nodes and distances between them as edges. As a result, the same model can be used for very different tasks as no other domain-specific features are used. With a model that uses no feature engineering, we achieve performance comparable with state-of-the-art models with elaborate features for formation energy and band gap prediction with standard benchmarks; we achieve even better performance when the dataset size increases. Although some domain-specific datasets still require hand-crafted features to achieve state-of-the-art results, our selected architecture choices greatly reduce the need for elaborate feature engineering and still maintain predictive power in comparison.
42 ENGINEERING↗
Oxadiazole-based Heterocycles as Building Block for Material Property Control: Design, Synthesis, and Characterization of 3,4-Bis(3-(4-nitro-1,2,5-oxadiazol-3-yl)- 1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole (LLM-210)
This paper presents an approach to novel oxadiazole-based melt-castable energetic material, LLM-210. Used in pour-in process and 3D printing, melt-castable energetic materials (MCEM) must possess required physical and safety properties of industry-standard energetic materials, also a narrow range of melting point between 80-100 °C. Melting point is difficult to accurately predict, therefore, searching for MCEM is challenging. 3,4-Bis(5-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol3-yl)-1,2,5-oxadiazole (LLM-205), composed of five-oxadiazole rings allied via carbon-carbon bonds, was selected as new MCEM candidate. The target molecule was synthesized and characterized, showing a density of 1.807g/cm3 ; thermal decomposing temperature at 299 °C; and insensitive to external stimuli, but the melting point of 104 °C was out of the rang. Based on the molecular properties and ab initio calculations, 3,4-bis(3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl)- 1,2,5-oxadiazole (LLM-210), an isomer of LLM-205, was designed and synthesized from a different way. LLM-210 was characterized as MCEM, possessing melting point of 87 °C; density of 1.812 g/cm3 ; and exothermally decomposing temperature at 314 °C; being insensitive to external stimuli. In this study, the relationship of molecular structure to properties of LLM-205 and LLM-210 based on the results of Density Functional Theory (DFT) and X-ray crystallographic analysis is also briefly discussed.
Chemistry - Chemical explosives↗
Material Properties and Defects Characterization Using LLW Data
Leaky Lamb Wave (LLW) propagation in composite materials has been studied extensively since it was first observed in 1982. The wave is induced using a pitch-catch arrangement and the plate wave modes are detected by identifying minima in the reflected spectra to obtain the dispersion data.
Composites↗
The role of material properties in adhesion
When two solid surfaces are brought into contact strong adhesive bond forces can develop between the materials. The magnitude of the forces will depend upon the state of the surfaces, cleanliness and the fundamental properties of the two solids, both surface and bulk. Adhesion between solids is addressed from a theoretical consideration of the electronic nature of the surfaces and experimentally relating bond forces to the nature of the interface resulting from solid state contact. Surface properties correlated with adhesion include, atomic or molecular orientation, reconstruction and segregation as well as the chemistry of the surface specie. Where dissimilar solids are in contact the contribution of each is considered as is the role of their interactive chemistry on bond strength. Bulk properties examined include elastic and plastic behavior in the surficial regions, cohesive binding energies, crystal structure, crystallographic orientation and state. Materials examined with respect to interfacial adhesive interactions include metals, alloys, ceramics, polymers and diamond. They are reviewed both in single and polycrystalline form. The surfaces of the contacting solids are studied both in the atomic or molecularly clean state and in the presence of selected surface contaminants.
Buckley, D. H.↗
Investigation of Test Methods, Material Properties and Processes for Solar Cell Encapsulants
The evaluation of potentially useful low cost encapsulation materials is discussed. The goal is to identify, evaluate, test and recommend encapsulant materials and processes for the production of cost effective, long life solar cell modules. Technical investigations concerned the development of advanced cure chemistries for lamination type pottants; the continued evaluation of soil resistant surface treatment, and the results of an accelerated aging test program for the comparison of material stabilities. New compounds were evaluated for efficiency in curing both ethylene/vinyl acetate and ethylene/methyl acrylate pottants intended for vacuum bag lamination of solar cells. Two component aliphatic urethane casting syrups were evaluated for suitability as solar module pottants on the basis of optical, physical and fabrication characteristics.
Willis, P.↗
Investigation of test methods, material properties, and processes for solar cell encapsulants
A study of potentially useful low cost encapsulation materials for the Flat-Plate Solar Array project is discussed. The goal is to identify, evaluate, test and recommend encapsulant materials and processes for the production of cost-effective, long life solar cell modules. Technical investigations included studies of aging and degradation of candidate encapsulation materials, continued identification of primers for durable bonding of module interfaces, continued evaluation of soil resistant treatments for the sunlit surface of the module and testing of corrosion protective coatings for use low cost mild steel substrates.
Willis, P. B.↗
Determining significant material properties: A discovery approach
The following is a laboratory experiment designed to further understanding of materials science. The experiment itself can be informative for persons of any age past elementary school, and even for some in elementary school. The preparation of the plastic samples is readily accomplished by persons with resonable dexterity in the cutting of paper designs. The completion of the statistical Design of Experiments, which uses Yates' Method, requires basic math (addition and subtraction). Interpretive work requires plotting of data and making observations. Knowledge of statistical methods would be helpful. The purpose of this experiment is to acquaint students with the seven classes of recyclable plastics, and provide hands-on learning about the response of these plastics to mechanical tensile loading.
Karplus, Alan K.↗
Frequency scanning capaciflector for capacitively determining the material properties
A capaciflector sensor system scanned in frequency is used to detect the permittivity of the material of an object being sensed. A capaciflector sensor element, coupled to current-measuring voltage follower circuitry, is driven by a frequency swept oscillator and generates an output which corresponds to capacity as a function of the input frequency. This swept frequency information is fed into apparatus e.g. a digital computer for comparing the shape of the capacitance vs. frequency curve against characteristic capacitor vs. frequency curves for a variety of different materials which are stored, for example, in a digital memory of the computer or a database. Using a technique of pattern matching, a determination is made as to the identification of the material. Also, when desirable, the distance between the sensor and the object can be determined.
Campbell, Charles E.↗
Handbook on the Material Properties of Yttrium Hydride for High Temperature Moderator Applications
Yttrium hydride is an optimal choice for a high-temperature moderator material in advanced thermal neutron spectrum reactors that require small core volumes. A complete database of the thermomechanical properties of yttrium hydride is not yet available, although it is much needed to understand and predict the moderator performance during service in reactors. This milestone report presents the properties of unirradiated bulk yttrium hydride as a function of hydrogen concentration—including density, crystal structure, specific heat capacity, thermal diffusivity, thermal conductivity, hardness, elastic/shear moduli, Poisson’s ratio, fracture strength, microstructure, and thermal stability. This information provides a baseline measurement for the subsequent neutron irradiation response study of yttrium hydride. The recommended empirical treatment of the data is suggested. In addition, other properties (i.e., hydrogen retention, thermal hydrogen migration, and irradiation response) requiring investigation are discussed. Also included are the Preliminary post-irradiation examination (PIE) data of yttrium hydride irradiated at 600 and 900°C to 0.1 dpa in the High Flux Isotope Reactor (HFIR). The thermophysical properties have insignificant change following this low dpa irradiation for both irradiation temperatures.
36 MATERIALS SCIENCE↗
Photooxidation of Polyolefins to Produce Materials with In-Chain Ketones and Improved Materials Properties
Herein, we report a selective photooxidation of commodity postconsumer polyolefins to produce polymers with in-chain ketones. The reaction does not involve the use of catalyst, metals, or expensive oxidants, and selectively introduces ketone functional groups. Under mild and operationally simple conditions, yields up to 1.23 mol % of in-chain ketones were achieved. Installation of in-chain ketones resulted in materials with improved adhesion of the materials and miscibility of mixed plastics relative to the unfunctionalized plastics. The introduction of ketone groups into the polymer backbone allows these materials to react with diamines, forming dynamic covalent polyolefin networks. This strategy allows for the upcycling of mixed plastic waste into reprocessable materials with enhanced performance properties compared to polyolefin blends. Mechanistic studies support the involvement of photoexcited nitroaromatics in consecutive hydrogen and oxygen atom transfer reactions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Computer signal processing for ultrasonic attenuation and velocity measurements for material property characterizations
This report deals with instrumentation and computer programming concepts that have been developed for ultrasonic materials characterization. Methods that facilitate velocity and attenuation measurements are described. The apparatus described is based on a broadband, buffered contact probe using a pulse-echo approach for simultaneously measuring velocity and attenuation. Instrumentation, specimen condition, and signal acquisition and acceptance criteria are discussed. Typical results with some representative materials are presented.
Vary, A.↗
Effects of Non-equilibrium Solidification on the Material Properties of Brick Silicon for Photovoltaics
Silicon ingot growth technologies like the Ubiquitous Crystallization Process (UCP) are solidified within a shaping crucible. The rate at which heat can be lost from this crucible minus the rate at which heat is input from an external source determines the rate at which crystallization will occur. Occasionally, when the process parameters for solidification are exceeded, the normally large multi-centimeter grain size material assocated with the UCP will break down into regions containing extremely small, millimeter or less, grain size material. Accompanying this breakdown in grain growth is the development of so called sinuous grain boundaries. The breakdown in grain growth which results in this type of small grain structure with sinuous boundaries is usually associated with the rapid crystallization that would accompany a system failure. This suggests that there are limits to the growth velocity that one can obtain and still expect to produce material that would possess good photovoltaic properties. It is the purpose to determine the causes behind the breakdown of this material and what parameters will determine the best rates of solidification.
Regnault, W. F.↗
Biomembrane Structure and Material Properties Studied With Neutron Scattering
Cell membranes and their associated structures are dynamical supramolecular structures where different physiological processes take place. Detailed knowledge of their static and dynamic structures is therefore needed, to better understand membrane biology. The structure–function relationship is a basic tenet in biology and has been pursued using a range of different experimental approaches. In this review, we will discuss one approach, namely the use of neutron scattering techniques as applied, primarily, to model membrane systems composed of lipid bilayers. An advantage of neutron scattering, compared to other scattering techniques, is the differential sensitivity of neutrons to isotopes of hydrogen and, as a result, the relative ease of altering sample contrast by substituting protium for deuterium. This property makes neutrons an ideal probe for the study of hydrogen-rich materials, such as biomembranes. In this review article, we describe isotopic labeling studies of model and viable membranes, and discuss novel applications of neutron contrast variation in order to gain unique insights into the structure, dynamics, and molecular interactions of biological membranes. We specifically focus on how small-angle neutron scattering data is modeled using different contrast data and molecular dynamics simulations. We also briefly discuss neutron reflectometry and present a few recent advances that have taken place in neutron spin echo spectroscopy studies and the unique membrane mechanical data that can be derived from them, primarily due to new models used to fit the data.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Experimental test plan for material property evaluation of various Ceramic Matrix Composite structures in support of ASME Section III-5
Over recent years, ceramic matrix materials such as SiC–SiC and C–C have been gaining interest for use in fusion reactors, light water reactors (LWRs), and high-temperature reactors (HTRs). These materials are good candidates to operate in very high temperature and moderate to high radiation environments.
36 MATERIALS SCIENCE↗
Investigation of test methods, material properties and processes for solar cell encapsulants
The goal of the program is to identify, test, evaluate and recommend encapsulation materials and processes for the fabrication of cost-effective and long life solar modules. Of the $18 (1948 $) per square meter allocated for the encapsulation components approximately 50% of the cost ($9/sq m) may be taken by the load bearing component. Due to the proportionally high cost of this element, lower costing materials were investigated. Wood based products were found to be the lowest costing structural materials for module construction, however, they require protection from rainwater and humidity in order to acquire dimensional stability. The cost of a wood product based substrate must, therefore, include raw material costs plus the cost of additional processing to impart hygroscopic inertness. This protection is provided by a two step, or split process in which a flexible laminate containing the cell string is prepared, first in a vacuum process and then adhesively attached with a back cover film to the hardboard in a subsequent step.
Willis, P. B.↗
Materials Properties Research at MSFC
MSFC is currently planning, organizing and directing test coupon fabrication and subsequent CTE testing for two mirror materials of specific interest to the AMSD and NGST programs, Beryllium 0-30H (Be 0-30H) and Ultra Low Expansion glass (ULE). The ULE test coupons are being fabricated at MSFC from AMSD core residuals provided by Kodak, The Be 0-30H test coupons are being fabricated at Brush Wellman using residuals from the SBMD. Both sets of test coupons will be sent to a test vendor selected through the NASA competitive proposal process with the test results being provided by written report to MSFC by the end of the fiscal year. The test results will become model input data for the AMSD analysts, both MSFC and contractor, providing an enhancement to the historical CTE data currently available.
Presson, Joan B.↗