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All sourcesNASA NTRSDOE OSTI
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 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

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↗
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↗
DOE OSTI2024

Manufacturing of Continuous Core–Shell Hydrated Salt Fibers for Room Temperature Thermal Energy Storage

The encapsulation of salt hydrate phase change materials (PCMs) in uniform microscale bodies has yet been reported in research due in part to the delicate relationship between thermal performance and water-to-salt ratios which are easily altered during manufacturing. Herein, core–shell composite fibers comprised of a salt hydrate PCM core and a poly(acrylonitrile) (PAN) shell are wet spun in a continuous process using a syringe pump and coaxial die. The PCM phase comprises calcium chloride hexahydrate (CaCl 2 ·6H 2 O) with strontium chloride hexahydrate(SrCl 2 ·6H 2 O) (3 wt%) and fumed silica(SiO 2 ) (2 wt%) as additive, a composition that is prepared from homogenous melt at 40 °C. 15 wt% PAN in dimethylsulfoxide solvent is used to prepare the shell-forming polymer gel. PCM and polymer gel injection rates of 10–40 mL h –1 are used to spin coaxial fibers through a coagulation bath, yielding continuous microtubules with diameters in the range of 850–1500 μm. Cyclic testing shows that after 1000 cycles, melting enthalpies incurred only a 3.5% decline from 131.46 to 126.9 J g –1 . In conclusion, success here overcomes several coincidental drawbacks of PCM fiber performance and manufacturing and delivers the first example of scalable roll-to-roll PCM fiber produced by wet spinning for building material applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Carbon Footprint Analysis of Floating PV Systems

This report, conducted by the Dutch research organization TNO, presents the first detailed life cycle inventory (LCI) analysis of operational floating photovoltaic (FPV) systems. The study, focusing on two operational systems in Western Europe, reveals that FPV systems on small inland water bodies can be a valuable complement to ground-mounted PV systems in terms of greenhouse gas emissions reduction. If PV module degradation is limited, these systems' carbon footprint is 3-4 times lower than the EU grid mix target for 2030. The report compares two FPV systems with different floater compositions (HDPE and steel/HDPE) to hypothetical ground-mounted systems, using comprehensive background data. The findings highlight the necessity for long-term monitoring and thorough environmental assessments. Josco Kester, a scientist at TNO, underscores the potential environmental benefits of these systems, which could enhance the adoption of renewable energy technologies.

14 SOLAR ENERGY↗
DOE OSTI2025

Tribological behavior of spark plasma sintered Ti 3 SiC 2 MAX phase composites

Ti₃SiC₂ MAX phases are considered promising candidates for tribological applications; but, their low hardness (5-6 GPa) can lead to increased abrasive wear and higher wear rates. This study investigates the effect of incorporating hard SiC particles on microstructure, mechanical, and tribological behavior of Ti₃SiC₂-SiC-based MAX phase composites prepared using spark plasma sintering at 1400 °C, 40 MPa, 15-minute holding time. Phase and microstructural characterization of composites confirmed the formation of Ti₃SiC₂ MAX phase (90%) along with TiC as a minor phase (10%). For Ti₃SiC₂-SiC, homogeneous distribution of SiC grains within Ti₃SiC₂ matrix resulted in increased hardness from ~11.6 GPa to ~14.8 GPa; however, the flexural strength decreased from ~615 MPa to ~597 MPa due to coefficient of thermal expansion mismatch. Tribological behavior of Ti₃SiC₂-SiC MAX phase composites was assessed using unidirectional sliding ball-on-flat tests with a 52100 steel ball at different loads and a constant speed of 0.05 m/s. SiC reinforced composites exhibited a decreased friction coefficient from 0.39 to 0.29 and wear rates comparable to Ti₃SiC₂ (7-10×10⁻³ mm³/N·m). SEM and EDS analysis of the worn surfaces indicated material transfer from the steel ball counter body and its oxidation due to frictional heating, at lower loads (2N and 5N), whereas at higher load (10N), fracture of the transfer layer dominated, with the presence of microcracks, delamination, grain pull-outs, and wear debris. Improved mechanical properties and good adhesion of SiC with Ti₃SiC₂ matrix resulted in reduced microcracks and grain pull-outs, making Ti₃SiC₂-SiC/Steel tribo-pair more suitable for tribological applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Photovoltaic Cable Connectors: A Comparative Assessment of the Present State of the Industry

The consequences of failure for balance-of-systems components (such as photovoltaic (PV) cable connectors) include offline module string(s); low system voltage; arc, ground, insulation, and overtemperature faults; triggered fuse(s); system shutdown; and fire. The degradation modes for connectors are studied here through an industry survey and its subsequent examination, which are compared with field-degraded specimens. A total of 117 specimens were obtained from a variety of locations and climates or accelerated tests. A failure analysis for connectors from PV installations was developed (and applied to 54 specimens), including nondestructive examinations (photography, a custom resistance-current scan, and X-ray computed tomography) and destructive examinations (featuring milling of the external plastic, extraction of the internal convolute spring, and potting and polishing in cross section). Surface and through-thickness composition of the metal pins and springs was quantified using scanning electron microscopy with energy-dispersive X-ray spectroscopy. Fourier transform infrared spectroscopy was used to verify the base polymer materials and compare the chemical structure of the connector body, bushing, end nut, and o-ring. Thermogravimetric analysis and differential scanning calorimetry were used to further verify the degradation of the same polymeric components.

cable connectors↗
DOE OSTI2024

Photovoltaic Cable Connectors: A Comparative Assessment of the Present State of the Industry [Slides]

The consequences of failure for balance of systems (BoS) components (such as PV cable connectors) include offline module string(s); low system voltage; arc, ground, insulation, and over-temperature faults; triggered fuse(s); system shutdown; and fire. The degradation modes for connectors are studied here through an industry survey and its subsequent examination, which are compared to field-degraded specimens. 117 specimens were obtained from a variety of locations and climates or accelerated tests. A failure analysis for connectors from PV installations was developed (and applied to 54 specimens) including nondestructive examinations (photography, a custom resistance-current scan, and X-ray computed tomography) and destructive examinations (featuring milling of the external plastic, extraction of the internal convolute spring, and potting and polishing in cross-section). Surface and through-thickness composition of the metal pins and springs was quantified using scanning electron microscopy with energy-dispersive X-ray spectroscopy. Fourier-transform infrared spectroscopy was used to verify the base polymer materials and compare the chemical structure of the connector body, bushing, end nut, and o-ring. Thermogravimetric analysis and differential scanning calorimetry were used to further verify the degradation of the same polymeric components. Updated from 2023 NIST/UL Workshop on Photovoltaic Materials Durability (website: https://events.ul.com/WPMogn?rt=aAuoWsl4E0KaORLCMeOgfA) and 2024 PVRW workshop (https://pvrw.nrel.gov/past-proceedings).

14 SOLAR ENERGY↗
DOE OSTI2024

Analysis of the ASME Code Rules for Subsection III-5-HHB (Composite Materials) for Current HTR Design Requirements

This document includes the critical analysis review of the American Society of Mechanical Engineers (ASME) Section III Division 5 Subsection HH Subpart B (HHB), including Mandatory Appendices, that was published in 2023. In the context of this document, reference to “the code” is specific to this subsection unless otherwise specified. A specific composites task group within the ASME Nonmetallic Design and Materials Working Group, with the support of external experts, was established to perform a gap analysis review. The significant findings are summarized here. The committee response with suggested action items are detailed in the body of the report.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Velocity-space Origins of the Pressure–Strain Interaction in Multipopulation Distributions and Its Application to Magnetic Reconnection

A forefront research question is how energy evolves in weakly collisional plasmas for which departures from local thermodynamic equilibrium (LTE) are significant. The standard approach is studying the terms in the non-LTE energy evolution equation derived by taking the second moment of the Boltzmann equation, but the resultant fluid metrics do not retain information about which particles at which velocities drive energy evolution. A widely studied channel for internal energy density evolution is the pressure–strain interaction. Here, we employ the kinetic pressure–strain, a phase-space diagnostic whose velocity-space integral recovers the pressure–strain interaction to disambiguate the contributions to the pressure–strain interaction from disparate particle populations in composite phase-space densities. We develop phase-space analogs of the pressure–strain interaction decompositions to provide the phase-space origins of normal versus sheared flow. We introduce the “kinetic strain-rate” tensor, the phase-space analog of the strain-rate tensor, which we argue is needed to interpret the phase-space origins of the pressure–strain interaction. To demonstrate the utility of these quantities, we investigate them for composite electron distributions near the electron diffusion region in two-dimensional particle-in-cell simulations of antiparallel symmetric magnetic reconnection. We find that the phase-space-based diagnostics isolate the roles of distinct populations. These results contribute to a growing body of work providing new methods for quantifying phase-space energy evolution for a broad array of processes, from magnetic reconnection to collisionless shocks and turbulence, opening new pathways for answering longstanding problems of particle energization in weakly collisional plasmas.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Effects of HCP/BCC element ratios on the room-temperature tensile properties of Ti-Zr-Hf-Nb-Ta refractory high-entropy alloys

Equiatomic and non-equiatomic Ti-Zr-Hf-Nb-Ta refractory high-entropy alloys (RHEAs) were arc melted, homogenized, cold rolled, and recrystallized to produce single-phase, body-centered cubic (BCC), microstructures with weak texture and equiaxed grains 76–199 μm in size. Here, the non-equiatomic alloys had either a 60:40 or 80:20 atomic ratio of hexagonal close-packed (HCP) elements (Ti + Zr + Hf) to BCC elements (Nb + Ta). Alloy compositions were measured after thermomechanical processing to determine the concentrations of the major (substitutional) and minor (interstitial) elements. We investigated how elastic constants and uniaxial tensile properties were affected by changes in the relative concentrations of the constituent elements at fixed HCP:BCC ratios. Yield strengths ranged from 801 to 922 MPa and ultimate tensile strengths from 815 to 933 MPa. Good agreement is obtained between the experimental yield strengths and those predicted by a strength theory based on edge dislocations indicating that the observed compositional effects are due to their effects on shear modulus and volume misfit. Fracture occurred by dimpled rupture with fracture strains of 19.4%–25.7%, but uniform strains were an order of magnitude lower at 1.1%–3.2%, calling into question the useable ductility (prior to necking) of RHEAs considered to be ductile based on their fracture strain. Contrary to predictions in the literature that HCP elements promote ductility, our present results show that increasing the HCP:BCC ratio decreases both the total strain and the uniform strain. Similar trends were not evident in the yield or ultimate strengths; rather, strengths were affected mainly by shear modulus and volume misfit.

BCC high-entropy alloys↗
DOE OSTI2026

Chronology of ungrouped achondrites Northwest Africa 11119 and 7325/8486: implications for early evolution of a heterogeneous crust on a differentiated planetesimal

The chronology of ungrouped achondrites provides key insights into the timeline of igneous activity in the early Solar System. Two ungrouped achondrites – Northwest Africa (NWA) 11119 (andesite-dacite) and NWA 8486 and its pair NWA 7325 (olivine gabbro) – are the focus of this study, where their chronologies are investigated using multiple high-resolution techniques. Here we report the lead-lead (207Pb-206Pb) and manganese-chromium (53Mn-53Cr) systematics of NWA 11119, as well as the 207Pb-206Pb systematics of NWA 8486 alongside aluminum-magnesium (26Al-26Mg) systematics for NWA 7325. The U-corrected 207Pb-206Pb ages of NWA 11119 and the combined ages of NWA 7325/8486 are 4566.4 ± 0.8 Ma and 4563.8 ± 1.9 Ma, respectively. Additionally, we report the 53Mn-53Cr age of NWA 11119 to be 4564.4 ± 2.5 Ma and the 26Al-26Mg age of NWA 7325/8486 to be 4563.1 ± 0.3 Ma. The formation of NWA 11119 requires partial melting of a (likely chondritic) source reservoir leading to eruption of Si rich, alkali depleted magmas, while NWA 7325/8486 likely formed from a chemically fractionated reservoir with superchondritic Al/Mg. The clear geochemical and isotopic similarities of these achondrites, combined with the chronology reported here, is suggestive of formation of these two ungrouped achondrites on a common parent body which likely formed in the inner Solar System and experienced early differentiation under reducing conditions. If these achondrites did share a parent body, it would suggest that primary asteroids in the early Solar System commonly produced mineralogically and geochemically heterogeneous crusts. While mineralogical and geochemical heterogeneity is known to exist in the (mostly mafic) crust of asteroid Vesta, our findings show that even more significant crustal heterogeneity (representing felsic and mafic compositions) may exist on other asteroids.

Cartwright, Julia [University of Leicester, UK]↗
DOE OSTI2025

New K-feldspar Pb isotope results for Mesozoic arc crust in the Pacific Northwest, U.S.A. and Canada: comparison with the Mojave-Salinia province of southern California and Implications for Baja-BC

Measurements of lead isotopic compositions in detrital K-feldspar have been increasingly used as a tool to assess sediment provenance. We compiled a database of previously published Pb isotope data from 700 bedrock K-feldspar samples and 1,423 age-corrected bedrock whole rock samples from western North American igneous and metamorphic bodies. Additionally, we report 66 new K-feldspar Pb isotope data for plutons throughout the Pacific Northwest region of the United States and British Columbia. Results show that the Pb isotope values of plutonic K-feldspar depend on the isotopically juvenile or evolved nature of underlying crust. Samples obtained from the mid Cretaceous – mid Eocene Coast Plutonic Complex, North Cascades, and Intermontane superterrane that occur west of the initial 87 Sr/ 86 Sr (Sri) = 0.706 isopleth exhibit a highly restricted 207 Pb/ 206 Pb and 208 Pb/ 206 Pb values centred upon 0.83 and 2.03, respectively. Conversely, rocks overlying older continental crust further east such as the Middle Jurassic – Late Cretaceous Omineca crystalline belt, Idaho batholith, and Boulder Batholith exhibit far greater variation of Pb isotope values that parallel the 100 Ma isochron calculated from a two-stage Pb evolution model. We demonstrate that Pb isotopic results from the Idaho and Boulder Batholith region can be used to define distinctive subregions for Pb isotopic provenance analysis, and compare these signatures to the Mojave-Salinian batholith of southern California and western Arizona, as these two areas have previously been proposed as source regions for extraregional sediment that was deposited within the Nanaimo Basin during the Campanian – Maastrichtian. Future Pb isotopic analysis of detrital K-feldspar from the Nanaimo Basin of southwestern British Columbia may effectively distinguish between potential extraregional sources separated by thousands of kilometres.

Coast Plutonic Complex↗
DOE OSTI2025

Systematic uncertainties in the measurement of the neutron lifetime using the Lunar Prospector neutron spectrometer

The lifetime of free neutrons measured in the laboratory has a longstanding disparity of ≈9 s. A space-based technique has recently been proposed to independently measure the neutron lifetime using interactions between the galactic cosmic rays and a low atmosphere planetary body. This technique has not produced competitive results yet due to constraints of nonoptimized data that contain large systematic errors. We use data from the neutron spectrometer on-board NASA's Lunar Prospector, and study two large systematics in the measurement of neutron lifetime: the lunar subsurface temperature and the lunar surface composition. We use the HeCd and HeSn neutron spectrometer data when the spacecraft was in a highly elliptical orbit during the orbit insertion period. We report the neutron lifetime using four different models that each have different choices of surface temperature and composition. The 5° [Prettyman et al ., J. Geophys. Res.: Planets 111, 2005JE002656 (2006)] and 2° [Wilson et al., Phys. Rev. C 104, 045501 (2021)] rebinned maps result in 777.6±11.7 s and 739.6±10.8 s, respectively. For the 20° map (Prettyman et al., 2006), constant equatorial and a latitude-dependent temperature model result in 738.6±10.8 s and 767.3±11.2 s, respectively. Increasing the complexities of the models accounting for the systematic effects increase the measured lifetime. However, the reported measurements are not competitive with the laboratory results due to large unaccounted systematics resulting from nonoptimized measurements and modeling assumptions. This work serves as a study of systematic uncertainties for future neutron lifetime measurements using the space-based technique. We estimate the effect on the lifetime from the choice of temperature model to be to be 28.7 ±15.5 s, and choice of compositional map (for 20° and 5° maps) to be 10.3 ±12.2 s.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Limited effects of tannin supplementation on the dairy cattle fecal microbiome with modulation of metabolites

Tannins are plant secondary metabolites that bind organic carbon (C) and nitrogen (N), potentially altering substrate bioavailability for enteric fermentation in ruminants. This interaction may reduce greenhouse gas (GHG) emissions and influence nitrogen partitioning. Given tannins' resistance to ruminal degradation and persistence through the gastrointestinal tract, this study investigated the effects of a tannin-based feed additive on fecal microbial diversity, fecal chemical composition, and GHG emissions. Twenty-four early- to mid-lactation dairy cows were randomized to receive either a tannin-based feed additive (TRT; containing condensed and hydrolyzable tannins from Schinopsis quebracho-colorado [Schltdl.]) or a control diet (CON) for 64 days. Cows were blocked by parity, dry matter intake, milk yield, body weight, and days in milk. Fecal samples were collected on days 0, 16, 32, and 64 and analyzed using 16S rRNA gene amplicon sequencing. Fecal C, N, and indole-3-lactate were measured, and GHG emissions (N2O, CH4, CO2) were assessed via 14-day laboratory incubation. A total of 1,538 amplicon sequence variants were identified, with Firmicutes as the dominant phylum. Fecal phylogenetic diversity showed a significant treatment × day interaction (p < 0.01), with TRT cows exhibiting reduced microbial diversity from day 16 to 64. Fecal C and N concentrations were significantly lower (p < 0.01) in TRT cows on day 16, while indole-3-lactate levels were higher on day 64 (p = 0.02). GHG emissions did not differ significantly between treatments. The tannin-based feed additive influenced fecal microbial community structure and select chemical parameters but did not significantly affect GHG emissions from feces. These findings suggest that dietary tannins may modulate gut microbial ecology with minimal impact on downstream manure-related emissions.

Klein, Matthew L↗
DOE OSTI2025

Correlated States of Two-dimensional Electron Systems in AlAs Quantum Wells

Two-dimensional (2D) carrier systems confined to modulation-doped semiconductor hetero-structures provide a nearly ideal testing ground for exploring new physical phenomena. At low temperatures and in the presence of a strong magnetic field, these systems exhibit fascinating, often unexpected, many-body states, arising from the strong electron-electron interaction. In our work, we studied various many-body states of different 2D systems. These included 2D electron and hole systems confined to GaAs and also to AlAs quantum wells, including wide quantum wells where the charge distribution is bilayer like. We observed and reported new phenomena in these systems, including new (even-denominator) fractional quantum Hall states, Wigner crystal solid phases, and composite fermion compressible states.

36 MATERIALS SCIENCE↗