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327 records · Page 19

Predictive Tools for Customizing Heat Treatment of Additively Manufactured Aerospace Components

Laser-bed powder fusion (LBPF) additive manufacturing is increasingly being used to produce components of complex geometries using the Ni-base superalloy Inconel 718. The composition and the microstructure of the alloy are currently well optimized for wrought components made using conventional manufacturing processes such as rolling, forging, extrusion, etc. The attractive mechanical properties of the alloy result from the underlying austenitic matrix with fine equiaxed grains, and a high density and uniform distribution of the precipitation hardening phase, γ". Heat treatment steps such as homogenization, solutioning and aging are well documented for the wrought alloy. However, when the same wrought alloy compositions are used for the additive manufacturing (AM) processes, the asprocessed microstructure is significantly different, because of the different thermal history associated with LBPF, including rapid solidification and multiple temperature excursions that lead to multiple re-melting and reheating in the solid state. Rapid solidification introduces potential non-equilibrium effects at the moving solid-liquid interfaces that impact the extent of solute segregation, as well as the morphology of the dendritic grains that form. In order to recover the target mechanical properties, AM components have to undergo post-process heat treatments. However, such heat treatments have to be custom designed for the AM process and the component geometry because of the expected vast differences in the microstructure at various locations of a component with complex geometry. The homogenization and precipitation steps should be optimized for the component so that target mechanical properties can be obtained throughout the part. The objective of this research is to utilize High Performance Computing in phase field simulations of microstructure evolution during post-processing of AM components. The physics-based modeling will be beneficial in reducing the experimental effort required for heat treatment process selection, optimization, and certification, thus leading to a significant reduction in energy consumption for AM and post-processing heat treatment. The optimization study will help identify heat treatments steps that are critical for development of a final desired microstructure with the minimum energy input. This combined with shortening of the production cycle (time-to-market) by reducing the number of failed parts (property targets), and reduction in the number of iterations for process optimization, will enable 30-40% savings in the energy costs. Phase field simulations of the degree of homogenization and the effect of local matrix composition on the nucleation and growth of competing precipitating phases were performed using the Microstructure Evolution Using Massively Parallel Phase Field Simulations code developed in-house at the Oak Ridge National Laboratory. The simulations were able to successfully capture the kinetics of nucleation and growth, and morphologies of various precipitating phases as a function of local matrix compositions and composition gradients characteristic of local microstructures arising from location-dependent variations in the thermal conditions. Future work will involve extending the simulations to a length scale consisting of multiple dendrites, so that the effect of homogenization on the coarsening of the dendrites can be simulated and used as an additional input to the optimization of the heat treatment process.

36 MATERIALS SCIENCE↗

First-Principles Calculations of Thermoelectric Transport Properties of Quaternary and Ternary Bulk Chalcogenide Crystals

Chalcogenide crystals have a wide range of applications, especially as thermoelectric materials for energy conversion. Thermoelectric materials can be used to generate an electric current from a temperature gradient based on the Seebeck effect and based on the Peltier effect, and they can be used in cooling applications. Using first-principles calculations and semiclassical Boltzmann theory, we have computed the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor, and figure of merit of 30 chalcogenide crystals. A Quantum Espresso package is used to calculate the electronic properties and locate the Fermi level. The transport properties are then calculated using the BoltzTraP code. The 30 crystals are divided into two groups. The first group has four crystals with quaternary composition (A 2 BCQ 4 ) (A = Tl; B = Cd, Hg; C = Si, Ge, Sn; Q = S, Se, Te). The second group contains 26 crystals with the ternary composition (A’B’Q 2 ) (A’ = Ag, Cu, Au, Na; B’ = B, Al, Ga, In; Q = S, Se, Te). Among these 30 chalcogenide crystals, the results for 11 crystals: Tl 2 CdGeSe 4 , Tl 2 CdSnSe 4 , Tl 2 HgSiSe 4 , Tl 2 HgSnS 4 , AuBSe 2 , AuBTe 2 , AuAlTe 2 , AuGaTe 2 , AuInTe 2 , AgAlSe 2 , and AgAlTe 2 are revealed for the first time. In addition, temperature-dependent transport properties of pure and doped AgSbSe 2 and AgSbTe 2 crystals with dopant compositions of AgSb 0.94 Cd 0.06 Te 2 and AgSbTe 1.85 Se 0.15 were explored. These results provide an excellent database for bulk chalcogenides crucial for a wide range of potential applications in renewable energy fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

EXCHANGE Campaign 1: A Community-Driven Baseline Characterization of Soils, Sediments, and Water Across Coastal Gradients

The EXploration of Coastal Hydrobiogeochemistry Across a Network of Gradients and Experiments (EXCHANGE) program is a consortium of scientists working together to improve our understanding of how the two-way exchange of water between estuaries or large lake lacustuaries and the terrestrial landscape influence the state and function of ecosystems across the coastal interface. EXCHANGE Campaign 1 (EC1) focuses on the spatial variation in biogeochemical structure and function at the coastal terrestrial-aquatic interface (TAI). In the Fall of 2021, the EXCHANGE Consortium gathered samples from 52 TAIs. Samples collected from EC1 were analyzed for bulk geochemical parameters, bulk physicochemical parameters, organic matter characteristics, and redox-sensitive elements.Please download ec1_README.pdf for a complete list of available data in each .zip folder, package version history, and detailed information about the project. This README will serve as the central place for EC1 Data Package updates. Experimental setup and v1 methods are documented in Myers-Pigg and Pennington et al., 2023 (https://doi.org/10.1038/s41597-023-02548-7).EC1 Data Package Structure:ec1_README.pdfec1_methods.pdfec1_metadata_v3.zip...ec1_dd.csv...ec1_flmd.csv...ec1_sample_catalog.csv...ec1_metadata_kitlevel.csv...ec1_metadata_collectionlevel.csv...ec1_data_collectionlevel.csv...ec1_igsn_metadata.csvec1_soil_v3.zipec1_sediment_v3.zipec1_water_v3.zipec1_processingscripts_v3.zipThis data package is on v3 and was originally published May 2023 (v1). Subsequent updates will be published here with new version numbers. Please see the Change History section in ec1_README.pdf for detailed changes.---Acknowledging EXCHANGE: General Support and Data Product UseWe ask that users of EXCHANGE data add the following acknowledgement when publishing data in scholarly articles and data repositories:"This research is based on work supported by COMPASS-FME, a multi-institutional project supported by the U.S. Department of Energy, Office of Science, Biological and Environmental Research as part of the Environmental System Science Program."

54 ENVIRONMENTAL SCIENCES↗