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All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Lessons Learned in the Flight Qualification of the S-NPP and NOAA-20 Solar Array Mechanisms

Deployable solar arrays are the energy source used on almost all Earth orbiting spacecraft and their release and deployment are mission-critical; fully testing them on the ground is a challenging endeavor. The 8 meter long deployable arrays flown on two sequential NASA weather satellites were each comprised of three rigid panels almost 2 meters wide. These large panels were deployed by hinges comprised of stacked constant force springs, eddy current dampers, and were restrained through launch by a set of four releasable hold-downs using shape memory alloy release devices. The ground qualification testing of such unwieldy deployable solar arrays, whose design was optimized for orbital operations, proved to be quite challenging and provides numerous lessons learned. A paperwork review and follow-up inspection after hardware storage determined that there were negative torque margins and missing lubricant, this paper will explain how these unexpected issues were overcome. The paper will also provide details on how the hinge subassemblies, the fully-assembled array, and mechanical ground support equipment were subsequently improved and qualified for a follow-on flight with considerably less difficulty. The solar arrays built by Ball Aerospace Corp. for the Suomi National Polar Partnership (SNPP) satellite and the Joint Polar Satellite System (JPSS-1) satellite (now NOAA-20) were both successfully deployed on-obit and are performing well.

Sexton, Adam↗
DOE OSTI2025

Stress-dependent χ phase transformation in a Ni-based superalloy

The ongoing push to elevate operating temperatures in aerospace gas turbine engines – driven by goals of enhanced fuel efficiency and reduced CO 2 emissions – mandates advancements in the creep resistance of Ni- and Co-based superalloys, which are integral for critical engine components. This study elucidates the role of stress assisted localized phase transformations in the creep properties of these alloys. By leveraging chemo-mechanical coupling, self-healing γ′ precipitates are designed to immobilize planar defects, thereby increasing creep resistance. Employing advanced characterization techniques such as high-resolution Scanning Transmission Electron Microscopy (HR-STEM), in conjunction with atomistic simulations and thermodynamic calculations, novel deformation pathways facilitated by χ local phase transformation (LPT) strengthening have been uncovered; notably, the formation of χ nano-laths through microtwinning and superlattice intrinsic stacking fault (SISF) shearing. This study highlights critical insights into the compositional boundaries necessary for optimizing LPT strengthening while avoiding deleterious bulk formation of η/χ phases. These advancements will guide the design of new alloys maximizing high-temperature creep strength for advanced aerospace applications.

Egan, Ashton J. [Friedrich-Alexander University Er↗
DOE OSTI2025

HfZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-zirconium (Hf-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

NbZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-zirconium (Nb-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name "case-N" where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system FILES contained in each subdirectory with name "case-N" where N ranges between 1 and 10, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. {ID}.POSCAR: input file that defines the atomic structure of a system at the beginning of ID execution of geometry optimization with PREC=LOW 4. {ID}.CONTCAR: output file that provides the atomic positions and cell parameters at the end of ID execution of geometry optimization with PREC=LOW in the INCAR file 5. {ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of geometry optimization that has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.{ID}.out: file with diagnostic information about the execution of the ID execution of the geometry optimization with precision variable set to PREC=Low in the INCAR file 7. N{ID}.POSCAR: input file that defines the atomic structure of a system after the geometry optimization run at low precision. This represents the input for the ID execution of the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. N{ID}.CONTCAR: output file that provides the atomic positions and cell parameters after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 9. N{ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.{ID}.out: file with diagnostic information about the ID execution of geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15–50 (1996) (4) Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2024

TaZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys tantalum-zirconium (Ta-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Ta and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name "case-N" where N ranges between 11 and 80, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system FILES contained in each subdirectory with name "case-N" where N ranges between 1 and 10 and between 81 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. {ID}.POSCAR: input file that defines the atomic structure of a system at the beginning of ID execution of geometry optimization with PREC=LOW 4. {ID}.CONTCAR: output file that provides the atomic positions and cell parameters at the end of ID execution of geometry optimization with PREC=LOW in the INCAR file 5. {ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of geometry optimization that has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.{ID}.out: file with diagnostic information about the execution of the ID execution of the geometry optimization with precision variable set to PREC=Low in the INCAR file 7. N{ID}.POSCAR: input file that defines the atomic structure of a system after the geometry optimization run at low precision. This represents the input for the ID execution of the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. N{ID}.CONTCAR: output file that provides the atomic positions and cell parameters after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 9. N{ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.{ID}.out: file with diagnostic information about the ID execution of geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15–50 (1996) (4) Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2025

HfTa_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-tantalum (Hf-Ta). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Ta. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect BCC lattice sites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,040 randomized atomic structures over 31 chemical compositions. Further methodological and structural information is contained in the dataset README.txt file.

36 MATERIALS SCIENCE↗
DOE OSTI2026

NbTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-titanium (Nb-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP), https://github.com/ORNL/ScalableWorkflow_VASP_Calculations. Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and Ti. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗
DOE OSTI2026

TiV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys titanium-vanadium (Ti-V). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Ti and V. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗
NASA NTRS1975

Quaternary and quinary modifications of eutectic superalloys strengthened by delta Ni3Cb lamellae and gamma prime Ni3Al precipitates

By means of a compositional and heat treatment optimization program based on the quaternary gamma/gamma prime-delta, a tantalum modified gamma/gamma prime-delta alloy with improved shear and creep strength combined with better cyclic oxidation resistance was identified. Quinary additions, quaternary adjustments, and heat treatment were investigated. The tantalum modified gamma/gamma prime-delta alloy possessed a slightly higher liquidus temperature and exhibited rupture strength exceeding NASA VIA by approximately three and one-half Larson-Miller parameters (C = 20) above 1000 C. Although improvements in longitudinal mechanical properties were achieved, the shear and transverse strength property goals of the program were not met and present a continuing challenge to the alloy metallurgist.

Lemkey, F. D.↗
NASA NTRS1978

Deformation and annealing study of NiCrAlY

The elevated temperature properties (tensile and creep) of NiCrALY, a nickel base alloy containing nominally 16% chromium, 4% aluminum, and 2 to 3% yttria (Y2O3) were evaluated and the optimal combination of thermomechanical treatments for maximum creep resistance was determined. Stored strain energy in as-extruded bars (14:1 extrusion ratio) permitted the development of a large grain size in the material when it was annealed at the maximum safe temperature 2450 F (1343 C). With a one-hour anneal at this temperature, the relatively fine grain size of the as-extruded material was changed to one in which the average grain diameter approached 1 mm, and the aspect ratio was about 10. The material was capable of being cold worked (by rolling) in amounts greater than 30% reduction in area. When the cold worked material was given a relaxation treatment, consisting of heating one hour at 1600 F(871 C), and then a high temperature anneal at 2450 F (1343 C) for one hour, both the high temperature strength and the high temperature creep resistance of the material was further enhanced.

Ebert, L. J.↗
DOE OSTI2026

HfTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-titanium (Hf-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Ti. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗
NASA NTRS1991

High figure-of-merit n-type SiGe/GaP alloys

Improvements to the figure-of-merit of n-type SiGe have been achieved via a systematic anneal study aimed at determining the optimal P:Ga ratio. Figures-of-merit of 0.85 to 0.90 x 10-3K-1 have been routinely and reproducibly achieved starting with an initial P:Ga ratio of 3:1. These samples have carrier concentrations in excess of 4.0 x 1020/cu cm, the highest reported for SiGe. This value has been shown to be too high, resulting in unfavorably low Seebeck coefficients. The optimal carrier concentration has been shown to be 1.5-3.0 x 1020/cu cm. Thus, further improvements will be achieved by reductions in the P and Ga concentrations.

Scoville, A. N.↗
NASA NTRS1986

Oxide-dispersion-strengthened turbine blades, volume 1

The objective of Project 4 was to develop a high-temperature, uncooled gas turbine blade using MA6000 alloy. The program objectives were achieved. Production scale up of the MA6000 alloy was achieved with a fair degree of tolerance to nonoptimum processing. The blade manufacturing process was also optimized. The mechanical, environmental, and physical property evaluations of MA6000 were conducted. The ultimate tensile strength, to about 704 C (130 F), is higher than DS MAR-M 247 but with a corresponding lower tensile elongation. Also, above 982 C (180 F) MA6000 tensile strength does not decrease as rapidly as MAR-M 247 because the ODS mechanism still remains active. Based on oxidation resistance and diffusional stability considerations, NiCrAlY coatings are recommended. CoCrAly coating should be applied on top of a thin NiCrAlY coating. Vibration tests, whirlpit tests, and a high-rotor-rig test were conducted to ensure successful completion of the engine test of the MA6000 TFE731 high pressure turbine blades. The results of these tests were acceptable. In production quantities, the cost of the Project 4 MA6000 blade is estimated to be about twice that of a cast DS MAR-M 247 blade.

Millan, P. P., Jr.↗
NASA NTRS2001

Issues in deep space radiation protection

The exposures in deep space are largely from the Galactic Cosmic Rays (GCR) for which there is as yet little biological experience. Mounting evidence indicates that conventional linear energy transfer (LET) defined protection quantities (quality factors) may not be appropriate for GCR ions. The available biological data indicates that aluminum alloy structures may generate inherently unhealthy internal spacecraft environments in the thickness range for space applications. Methods for optimization of spacecraft shielding and the associated role of materials selection are discussed. One material which may prove to be an important radiation protection material is hydrogenated carbon nanofibers. c 2001. Elsevier Science Ltd. All rights reserved.

short duration↗
NASA NTRS1976

Tungsten wire-nickel base alloy composite development

Further development and evaluation of refractory wire reinforced nickel-base alloy composites is described. Emphasis was placed on evaluating thermal fatigue resistance as a function of matrix alloy composition, fabrication variables and reinforcement level and distribution. Tests for up to 1,000 cycles were performed and the best system identified in this current work was 50v/o W/NiCrAlY. Improved resistance to thermal fatigue damage would be anticipated for specimens fabricated via optimized processing schedules. Other properties investigated included 1,093 C (2,000 F) stress rupture strength, impact resistance and static air oxidation. A composite consisting of 30v/o W-Hf-C alloy fibers in a NiCrAlY alloy matrix was shown to have a 100-hour stress rupture strength at 1,093 C (2,000 F) of 365 MN/square meters (53 ksi) or a specific strength advantage of about 3:1 over typical D.S. eutectics.

Brentnall, W. D.↗
NASA NTRS2019

Additive Manufacturing and Hot-Fire Testing of Bimetallic GRCop-84 and C-18150 Channel-Cooled Combustion Chambers Using Powder Bed Fusion and Inconel 625 Hybrid Directed Energy Deposition

Additive manufacturing (AM) is an advanced fabrication technique that is demonstrating tremendous potential to reduce fabrication lead times and costs for liquid rocket engine components. The additive manufacturing technology lends itself to fabricate components with complex features such as internal coolant channels in combustion chambers that would otherwise require complex manufacturing operations. A requirement for high performance engines is to use high conductivity, high strength materials such as copper-alloys for combustion chamber liners to provide adequate wall temperatures and meet subsequent structural margins. A further requirement of this configuration is to minimize weight by defining and fabricating material in discrete locations as required. NASA and Industry partner, Virgin Orbit, have been working to advance these technologies through development of bimetallic additive manufacturing techniques under a public-private partnership through NASA’s Announcement of Collaborative Opportunity (ACO). This partnership is advancing a bimetallic hybrid additively manufactured combustion chamber that integrates Powder Bed Fusion (PBF), specifically Selective Laser Melting (SLM), and Directed Energy Deposition (DED) blown powder techniques to optimize the chamber materials and subsequent assembly. The SLM process is being developed for the combustion chamber liner to use copper-alloys GRCop-84 (Copper-Chrome-Niobium) or C-18150 (Copper-Chrome-Zirconium). The hybrid DED blown powder technology is used to apply an integrated structural jacket and manifolds using an Inconel 625 superalloy on the outer surface of the SLM copper liner. The hybrid DED technology being used on this program is a DMG Mori Seiki AM machining center which integrates the DED blown powder with an integral subtractive (traditional) machining to minimize overall setups. A series of chambers were fabricated using these techniques with GRCop-84/Inconel 625 and C-18150/Inconel and hot-fire tested at NASA Marshall Space Flight Center (MSFC) in LOX/Kerosene (RP-1). This paper describes the process development to integrate these AM technologies into an integrated bimetallic assembly, the design of the chamber, results from hot-fire testing, and further development.

Gradl, Paul R.↗
NASA NTRS2019

Additive Manufacturing and Hot-fire Testing of Bimetallic GRCop-84 and C-18150 Channel-Cooled Combustion Chambers using Powder Bed Fusion and Inconel 625 Hybrid Directed Energy Deposition

Additive manufacturing (AM) is an advanced fabrication technique that is demonstrating tremendous potential to reduce fabrication lead times and costs for liquid rocket engine components. The additive manufacturing technology lends itself to fabricate components with complex features such as internal coolant channels in combustion chambers that would otherwise require complex manufacturing operations. A requirement for high performance engines is to use high conductivity, high strength materials such as copper-alloys for combustion chamber liners to provide adequate wall temperatures and meet subsequent structural margins. A further requirement of this configuration is to minimize weight by defining and fabricating material in discrete locations as required. NASA and Industry partner, Virgin Orbit, have been working to advance these technologies through development of bimetallic additive manufacturing techniques under a public-private partnership through NASA’s Announcement of Collaborative Opportunity (ACO). This partnership is advancing a bimetallic hybrid additively manufactured combustion chamber that integrates Powder Bed Fusion (PBF), specifically Selective Laser Melting (SLM), and Directed Energy Deposition (DED) blown powder techniques to optimize the chamber materials and subsequent assembly. The SLM process is being developed for the combustion chamber liner to use copper-alloys GRCop-84 (Copper-Chrome-Niobium) or C-18150 (Copper-Chrome-Zirconium). The hybrid DED blown powder technology is used to apply an integrated structural jacket and manifolds using an Inconel 625 superalloy on the outer surface of the SLM copper liner. The hybrid DED technology being used on this program is a DMG Mori Seiki AM machining center which integrates the DED blown powder with an integral subtractive (traditional) machining to minimize overall setups. A series of chambers were fabricated using these techniques with GRCop-84/Inconel 625 and C-18150/Inconel and hot-fire tested at NASA Marshall Space Flight Center (MSFC) in LOX/Kerosene (RP-1). This paper describes the process development to integrate these AM technologies into an integrated bimetallic assembly, the design of the chamber, results from hot-fire testing, and further development.

Gradl, Paul↗
DOE OSTI2025

DEVELOPMENT OF INEXPENSIVE HIGH TEMPERATURE NITI-BASED SHAPE MEMORY ALLOYS FOR POWDER BED ADDITIVE MANUFACTURING

NiTi and NiTi-based Shape Memory Alloys (SMA) exhibit a reversible solid-state phase transformation from martensite to austenite driven by thermal energy. High temperature (Mf>100°C) SMAs are martensite at room temperature and can be fabricated into solid-state actuators that return to a pre-programmed shape against a designed load after heating to transformation threshold. Reactive as-fabricated additively manufactured parts (4-D printing) is the current state of the art in manufacturing of SMAs but requires compositions compliant to rapid solidification. Existing actuator designs are developed from commercially available, highly investigated material compositions. However, existing high temperature high performance (high actuation strain, low thermal hysteresis) shape memory alloys contain significant (>10% at.) portions of high-cost Platinum Group Metals (PGMs). It is of significant scientific interest to investigate material compositions that are peer performing or superior to PGMs whose constituent elements represent a significant cost savings. Shape memory alloy properties vary significantly with small (0.1% at.) compositional changes making robust investigative sample sets very large. Computational material design can be deployed to shrink the compositional space of possible alloy combinations and reduce the experimental load in material discovery. Investigating shape memory effect (SME) and validating process additive process parameters for a single novel composition is cost intensive in both time and consumed materials. Additionally, sub-optimal processing, oxygen, or solidification rate sensitivity could render additively manufacturing specimens without micro, macro cracks, or significant chemical variance impossible. Unfortunately, such failure susceptibility cannot be simulated. Therefore, a research pathway to validate novel shape memory alloy compositions for powder bed fusion additive manufacturing without the need for powdered feedstock is also proposed. This research investigates novel high temperature shape memory alloys for actuators without platinum group alloying elements to discover one that could be commercially viable as an additive manufacturing feedstock.

Sundermann, Tayler↗