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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A Physical Model for Understanding the Activation of MoS 2 Basal-plane Sulfur Atoms for the Hydrogen Evolution Reaction

All the DFT calculations are done with the Vienna Ab Initio Simulation Package (VASP) using the projector augmented wave method. The Bayesian error estimation exchange-correlation functionals (BEEF) with van der Waals interactions are employed. A plane-wave cutoff energy of 400 eV is used together with PAW-PBE potentials where semi core p states are treated as valence. All the calculations allow for spin-polarization. The structures are relaxed until the force is converged to < 0.01 eV/Å. The lattice parameter of MoS 2 unit cell, optimized with this functional, is 3.19 Å. A (4×4) supercell is used to model all the transition metal doped MoS 2 systems studied here, including those with S vacancies. For calculations in the initial dopant structure exploration, the Brillouin zone is sampled with a 3x3x1 Monkhorst-Pack k-point mesh. A 6×6×1 Monkhorst-Pack k-point mesh is used for the H binding energy and density of states calculations. In all calculations, the vacuum layer is set as 15 Å to eliminate periodic interaction perpendicular to the basal plane.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Effect of Ionic Core on the Properties of Non-Isothermal Plasmas

This study investigates the effects of ionic cores on non-isothermal plasmas using a novel ion-ion interaction potential that incorporates screening effects from both ion cores and exchange-correlation interactions. Our findings indicate that with increasing distance, the effective potential approaches a Yukawa-like screening potential, while at shorter distances, strong electron binding weakens screening. The different values of the cutoff radius ' cut and core edge steepness α significantly influence the potential behavior and radial distribution functions (RDFs). Higher coupling parameters (Γ i ) strengthen the electron-ion interactions, leading to deeper potential wells and more pronounced non-ideality corrections. Increasing Θ decreases the absolute values of non-ideality corrections, indicating fewer interactions in the system. A larger cutoff radius r cut due to weaker screening effects. As Γ i at a fixed parameter also reduces corrections increases, non-ideality corrections grow, reflecting stronger coupling. The results show the importance of taking into account the ion core effects in dense non-isothermal plasma research.

dense plasmas↗
DOE OSTI2026

Optical Durability of Contemporary PV Encapsulants Through Artificial UV Weathering

Modern c-Si photovoltaic (PV) cells provide high performance but can be vulnerable to ultraviolet light induced degradation (UV-ID). Encapsulants, if chosen correctly, can mitigate UV-ID of the PV cell. Here, we explore performance and durability of 14 commercial encapsulant materials before, during, and after irradiation with UV-containing light. Materials include contemporary, polymer-based encapsulants with a base polymer of poly (ethylene co-vinyl acetate) (EVA), polyethylene-..alpha..-olefin (POE), or their composite (EPE). Polymers contain additives that induce UV-blocking, UV-transmitting, or UV-downshifting properties. We use test coupons to study degradation in a chamber held at 65 degrees C under a xenon light source for up to 4000 h of exposure, corresponding to a cumulative dose of 11.5 MJ/m2 at 340 nm. We examine optical properties including spectral transmittance, yellowness index and spectral fluorescence, considering changes to both the encapsulant and glass as a function of weathering time. Degradation modes identified include discoloration, changes to UV cutoff wavelength, changes to solar-weighted transmittance, and most notably a change to the UV-managing properties of some additives. We propose the use of solar-weighted transmittance in the 300- to 400-nm range to better track performance changes in the UV region associated with the UV-related additive. This is especially relevant for the emerging class of UV-downshifting additives, as metrics like UV-cutoff can understate the degree of degradation or change in these materials. While most encapsulants show very little change after weathering, some show significant changes that directly impact how much UV light would reach an underlying cell.

14 SOLAR ENERGY↗
DOE OSTI2025

Background-field Method and QCD Factorization

One method for deriving a factorization for QCD processes is to use successive integration over fields in the functional integral. In this approach, we separate the fields into two categories: dynamical fields with momenta above a relevant cutoff, and background fields with momenta below the cutoff. The dynamical fields are then integrated out in the background of the low-momentum background fields. This strategy works well at tree level, allowing us to quickly derive QCD factorization formulas at leading order. However, to extend the approach to higher loops, it is necessary to rigorously define the functional integral over dynamical fields in an arbitrary background field. This framework was carefully developed for the calculation of the effective action in a background field at the two-loop level in the classic paper by Abbott «The Background Field Method Beyond One Loop», Nucl. Phys. B 185 , 189 (1981). Building on this work, I specify the renormalized background-field Lagrangian and define the notion of the quantum average of an operator in a background field, consistent with the “separation of scales” scheme mentioned earlier. As examples, I discuss the evolution of the twist-2 gluon light-ray operator and the one-loop gluon propagator in a background field near the light cone.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Catalytic Resonance Theory: The Catalytic Mechanics of Programmable Ratchets

Catalytic reaction networks of multiple elementary steps operating under dynamic conditions via a programmed input oscillation are difficult to interpret and optimize due to reaction system complexity. To understand these dynamic systems, individual elementary catalytic reactions oscillating between catalyst states were evaluated to identify their three fundamental characteristics that define their ability to promote reactions away from equilibrium. First, elementary catalytic reactions exhibit directionality to promote reactions forward or backward from equilibrium as determined by a ratchet directionality metric comprised of the input oscillation duty cycle and the reaction rate constants. Second, catalytic ratchets are defined by the catalyst state of strong or weak binding that permit reactants to proceed through the transition state. Third, elementary catalytic ratchets exhibit a cutoff frequency which defines the transition in applied frequency for which the catalytic ratchet functions to promote chemistry away from equilibrium. All three ratchet characteristics are calculated from chemical reaction parameters including rate constants derived from linear scaling parameters, reaction conditions, and catalyst state. The characteristics of the reaction network’s constituent elementary catalytic reactions provided an interpretation of complex reaction networks and a method of predicting the behavior of dynamic surface chemistry on oscillating catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Elucidating the Influence of Residual Polymer and Gas Environment on the Electronic Structure of a Graphene Layer Using in Situ APXPS

We use in situ ambient pressure X-ray photoelectron spectroscopy (APXPS) and ultraviolet photoelectron spectroscopy (UPS) to develop an effective method for studying changes in the graphene (Gr) electronic structure according to certain circumstance. The amount of polymethyl methacrylate (PMMA) residual polymer (RP), inevitably generated during the Gr transfer process, is significantly reduced from Gr surface by thermal annealing. This processed Gr is then sequentially exposed to specific gas environments (Ar, N 2 , O 2 , and CO 2 ), and APXPS or UPS is carried out to investigate the variations in the Gr electronic structure including the work function. When the amount of PMMA RP on Gr is reduced, the position of the main carbon peak shifts by more than 0.4 eV to a higher binding energy (in XPS spectra), and the secondary electron cutoff moves by about 0.2 eV to a lower binding energy (in UPS spectra). These changes are generally caused by a decrease in the Gr work function. On the other hand, exposure to the gas environments at different temperatures that we investigated did not produce significant changes in the work function and chemical states of Gr. These results confirm that the material in contact with Gr should be considered to achieve the desired Gr performance in electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Splitting regions and shrinking islands from higher point constraints

We study constraints from higher-point amplitudes on 2 → 2 scattering in the context of effective field theory (EFT) using the perturbative numerical S-matrix bootstrap. Specifically, we investigate the class of weakly coupled EFTs with amplitudes that obey the hidden zero and split conditions that are known to hold both for Tr(Φ 3 ) theory and for certain string tree amplitudes, including at 4-point the beta function. Requiring the splitting condition for the 5-point amplitude not only fixes nearly all its contact terms, but it also imposes non-linear constraints among the 4-point EFT Wilson coefficients. When included in the bootstrap, the resulting allowed region consistent with positivity is no longer convex but is restricted to a smaller non-convex region — which has a sharp corner near the string beta function! Assuming the absence of an infinite spin tower at the mass gap, the allowed region bifurcates into a trivial region (with states only above a chosen cutoff) and an island that continues to shrink around the string as more constraints are included in the bootstrap. The numerics indicate that in the absence of single-mass infinite spin towers the string beta function is the unique 4-point amplitude compatible with hidden zero and the 5-point splitting constraints. The analysis provides a prototype example for how features of higher-point amplitudes constrain the bootstrap of 4-point amplitudes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Partial muon capture rates in A = 3 and A = 6 nuclei with chiral effective field theory

Searches for neutrinoless-double beta decay rates are crucial in addressing questions within fundamental symmetries and neutrino physics. The rates of these decays depend not only on unknown parameters associated with neutrinos, but also on nuclear properties. In order to reliably extract information about the neutrino, one needs an accurate treatment of the complex many-body dynamics of the nucleus. Neutrinoless-double beta decays take place at momentum transfers on the order of 100 MeV/$c$ and require both nuclear electroweak vector and axial current matrix elements. Muon capture, a process in the same momentum transfer regime, has readily available experimental data to validate these currents. In this work, we present results of {\it ab initio} calculations of partial muon capture rates for $^3$He and $^6$Li nuclei using variational and Green's Function Monte Carlo computational methods. We estimate the impact of the three-nucleon interactions, the cutoffs used to regularize two-nucleon ($2N$) interactions, and the energy range of $2N$ scattering data used to fit these interactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Improving Schrödinger Equation Implementations with Gray Code for Adiabatic Quantum Computers

We reformulate the continuous-space Schrödinger equation in terms of spin Hamiltonians. For the kinetic energy operator, the critical concept facilitating the reduction in model complexity is the idea of position encoding. A binary encoding of position produces a spin-1/2 Heisenberg-like model and yields exponential improvement in space complexity when compared to classical computing. Encoding with a binary reflected Gray code (BRGC), and a Hamming-distance-2 Gray code (H2GC) reduces the model complexity down to the 𝑋⁢𝑍 and transverse Ising model, respectively. For 𝐴 qubits BRGC yields 2 𝐴 positions and is reduced to its 2-local form with O⁡(𝐴) ancillary qubits. H2GC yields 2 𝐴/2+1 positions with O⁡(𝐴 2 ) three-local penalty terms. We also identify the bijective mapping between diagonal unitaries and the Walsh series, producing the mapping of any real potential to a series of 𝑘 -local Ising models through the fast Walsh transform. Finally, in a finite volume, we provide some numerical evidence to support the claim that the total time needed for adiabatic evolution is protected by the infrared cutoff of the system. As a result, initial state preparation from a free-field wave function to an interacting system is expected to exhibit polynomial time complexity with volume and constant scaling with respect to lattice discretization for all encodings. For H2GC, if the evolution starts with the transverse Hamiltonian due to hardware restrictions, then penalties are dynamically introduced such that the low-lying spectrum reproduces the energy levels of the Laplacian. The adiabatic evolution of the penalty Hamiltonian is therefore sensitive to the ultraviolet scale. It is expected to exhibit polynomial time complexity with lattice discretization, or exponential time complexity with respect to the number of qubits given a fixed volume.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Dynamical dark energy and infinite statistics

In the [Formula: see text]CDM model, dark energy is viewed as a constant vacuum energy density, the cosmological constant in the Einstein–Hilbert action. This assumption can be relaxed in various models that introduce a dynamical dark energy. In this paper, we argue that the mixing between infrared (IR) and ultraviolet (UV) degrees of freedom in quantum gravity leads to infinite statistics, the unique statistics consistent with Lorentz invariance in the presence of nonlocality, and yields a fine structure for dark energy. Introducing IR and UV cutoffs into the quantum gravity action, we deduce the form of [Formula: see text] as a function of redshift and translate this to the behavior of the Hubble parameter.

Physics↗
DOE OSTI2021

Photoelectrochemically Self Improving Si/GaN Photocathode: Figure 4a Raw Data

Calculated formation energy of (0001 ̅) c-plane GaN surfaces. The density-functional theory (DFT) calculations were performed with the generalized gradient approximation, using the plane-wave pseudopotential quantum-ESPRESSO package. Ultrasoft pseudopotentials were used to describe the interaction between valence electrons and ionic cores, where Ga 3d electrons were explicitly treated as valence electrons. The wave functions and electronic density were expanded in a plane-wave basis set truncated at a cutoff energy of 30 Ry and 240 Ry, respectively. The surface was modeled using a repeated slab geometry using a (2×2) unit cell with a thickness of seven GaN bilayers, where the Ga-terminated bottom side was passivated by pseudo-hydrogen with charge of 1.25e. In addition, the (1010) surface was modeled using 8 GaN atomic layers with a lateral dimension of 9.57 Å x 10.38 Å. A vacuum width of at least 15.0 Å was introduced between consecutive slabs, and a k-point mesh of 5x5x1 and 2x2x1 was used to sample the surface Brillouin zone for the polar and non-polar surfaces, respectively. Calculated formation energy of (0001 ̅) c-plane GaN surfaces with different oxygen configuration within the anion and cation-rich limits: ideal GaN surfaces of c-plane and m-plane; configurations with 100% replacement of nitrogen by oxygen on the surface c-plane and m-plane; 100% replacement of nitrogen by oxygen in the subsurface bilayer c-plane and m-plane; and configurations with 50% replacement of nitrogen of the surface and subsurface bilayers by oxygens c-plane and m-plane. In both cases, the ideal surface is chosen as the reference.

photocathode↗
DOE OSTI2021

Photoelectrochemically Self Improving Si/GaN Photocathode: Figure 4b Raw Data

Calculated formation energy of (1010 ̅) m-plane GaN surfaces. The density-functional theory (DFT) calculations were performed with the generalized gradient approximation, using the plane-wave pseudopotential quantum-ESPRESSO package. Ultrasoft pseudopotentials were used to describe the interaction between valence electrons and ionic cores, where Ga 3d electrons were explicitly treated as valence electrons. The wave functions and electronic density were expanded in a plane-wave basis set truncated at a cutoff energy of 30 Ry and 240 Ry, respectively. The surface was modeled using a repeated slab geometry using a (2×2) unit cell with a thickness of seven GaN bilayers, where the Ga-terminated bottom side was passivated by pseudo-hydrogen with charge of 1.25e. In addition, the (1010) surface was modeled using 8 GaN atomic layers with a lateral dimension of 9.57 Å x 10.38 Å. A vacuum width of at least 15.0 Å was introduced between consecutive slabs, and a k-point mesh of 5x5x1 and 2x2x1 was used to sample the surface Brillouin zone for the polar and non-polar surfaces, respectively. Calculated formation energy of (1010 ̅) m-plane GaN surfaces with different oxygen configuration within the anion and cation-rich limits: ideal GaN surfaces of c-plane and m-plane; configurations with 100% replacement of nitrogen by oxygen on the surface c-plane and m-plane; 100% replacement of nitrogen by oxygen in the subsurface bilayer c-plane and m-plane; and configurations with 50% replacement of nitrogen of the surface and subsurface bilayers by oxygens c-plane and m-plane. In both cases, the ideal surface is chosen as the reference.

photocathode↗
DOE OSTI2025

Mechanistic Study of Functional Electrolyte Solvents for High-Voltage Lithium Batteries

The pervasive use of Ni-rich cathode active materials, e.g., LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811), for high-energy-density Li-ion batteries (LIBs) has been hindered by rapid battery capacity decay when cycled with high charge cutoff voltages due to electrolyte decomposition in the conventional carbonate solvent-based electrolytes, oxidative parasitic side reactions at the electrolyte/cathode interface, and irreversible phase changes in the cathode active materials leading to dissolution of transition metals into the electrolytes. Various functional electrolyte solvents have been studied to tackle the above technical challenges, yet the roles of individual solvents in the performance of LIBs remain poorly understood. Here, in this study, we systematically investigate electrochemical performance mechanisms of fluorinated and organosilicon single solvents and cosolvents, for the first time, in high-voltage Li/NMC811 batteries, using electrochemical and analytical characterizations and density functional theory modeling. We observe that some unique combinations of the functional solvents can lead to exceptionally stable high-voltage cycle performance in the Ni-rich cathode-based LIBs. Our mechanistic study reveals that the synergistic effect of solvents plays a vital role in enabling electrochemical stability at both the Ni-rich cathode and the Li metal anode. Understanding the electrochemical performance mechanisms of functional solvents can greatly help in designing and formulating advanced electrolytes that enable the development of high-voltage, high-energy-density, long-cycle-life lithium batteries.

density functional theory modeling↗
DOE OSTI2023

Infrared fixed point of the SU(3) gauge theory with 𝑁 𝑓 = 10 flavors

We use lattice simulations and the continuous renormalization group method, based on the gradient flow, to calculate the 𝛽 function and anomalous dimensions of the SU(3) gauge theory with 𝑁 𝑓 = 10 flavors of fermions in the fundamental representation. We employ several improvements to extend the range of available renormalized couplings, including the addition of heavy Pauli-Villars bosons to reduce cutoff effects and the combination of a range of gradient flow transformations. While in the weak coupling regime our result is consistent with those of earlier studies, our techniques allow us to study the system at much stronger couplings than previously possible. We find that the renormalization group 𝛽 function develops a zero, corresponding to an infrared-stable fixed point, at gradient-flow coupling 𝑔 2 = 15.0⁢(5). We also determine the mass and tensor anomalous dimensions: At the fixed point we find 𝛾 𝑚 ≃0.6, suggesting that this system might be deep inside the conformal window.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Temperature-dependent lattice dynamics in polycrystalline ZrN

Zirconium nitride holds promise for improving nuclear reactor components, where thermal conductivity is important, highlighting the need for a detailed understanding of its phonons. However, the phonon dispersion derived from previous inelastic neutron scattering data is in disagreement with modern theoretical calculations, pointing to the necessity for further experimental validation. Here, in this study, we use inelastic neutron scattering experiments on polycrystalline ZrN at 6, 100, 300, 400, and 600 K, and density functional theory (DFT) calculations to study the momentum-resolved scattering and the phonon density of states. Both experimental and theoretical results reveal a phonon cutoff energy near 65 meV, in stark disagreement with previous single-crystal neutron scattering measurements indicating a cutoff near 75 meV. The 65 meV cutoff energy is, however, in reasonable agreement with previous measurements on ZrN 0.9 . Consistency between our theoretical and experimental results confirms that ZrN is a wide phonon band gap system and that DFT provides a reliable description of its phonons.

DFT↗
DOE OSTI2026

MnRhBi3: A Cleavable Antiferromagnetic Metal

This dataset contains DFT input and output files supporting the theoretical modeling in the associated publication (Chem. Mater. 2024, 36, 11306-11316). The calculations characterize MnRhBi3, an orthorhombic (Cmmm) van der Waals-layered intermetallic compound that cleaves easily between neighboring Bi layers. The dataset is organized into three calculation types: (i) Bulk: Structural relaxations of the periodic MnRhBi3 crystal in antiferromagnetic (AFM) and ferromagnetic (FM) configurations, using the vdW-DF-optB86b functional. These provide the equilibrium lattice constants, magnetic energy differences (AFM is 0.5 meV/f.u. lower than FM), and magnetic moments (4.4 µB/Mn, 0.17 µB/Rh, 0.18 µB/Bi) reported in Table 1 of the main text. (ii) Slab: Same magnetic configurations computed with an 18 Ang vacuum layer introduced between Bi layers, used to calculate the cleavage energy Ec = 0.56 J/m2 (AFM) and 0.57 J/m2 (FM), establishing MnRhBi3 as a van der Waals-layered material comparable to graphite, MoS2, and CrI3. (iii) ELF: Single-point calculation on the relaxed bulk AFM geometry with LELF=.TRUE., producing the ELFCAR file used to generate electron localization function isosurfaces and contour maps (Fig. 2, main text) showing Bi lone pairs directed into the van der Waals gaps. All folders contain CONTCAR, INCAR, KPOINTS, OUTCAR, and POSCAR. The ELF/ folder additionally contains ELFCAR. Calculations were performed using VASP 6.3.2 with PBE + vdW-DF-optB86b, PAW potentials, and an energy cutoff of 800 eV.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Phonon Olympics: Phonon property and lattice thermal conductivity benchmarking from open-source packages

Three widely used open-source packages for determining phonon properties and lattice thermal conductivities (ALAMODE, phono3py, and ShengBTE) are benchmarked by teams of expert users and the package developers. The phonons for Ge, RbBr, monolayer MoSe 2 , and AlN are modeled at zero temperature, and they scatter through three-phonon and phonon-isotope processes, with thermal conductivities obtained from the linearized Peierls–Boltzmann transport equation with input from density functional theory calculations. Over a wide range of temperatures, the thermal conductivities calculated by the teams fall within at most ±15% of their mean values for each of the four materials. The phonon frequencies, obtained from the harmonic force constants, do not show large differences between the calculations, indicating that the modal heat capacities and group velocities are not responsible for the thermal conductivity variations. It is the lifetimes associated with three-phonon scattering, obtained from the cubic force constants, that drive the variations. The many decisions required to calculate the cubic force constants (e.g., supercell size, atomic displacement, neighbor cutoff, and application of symmetries) make identification of the precise origin of the thermal conductivity variations challenging. The calculated thermal conductivities do not generally show agreement with experimental measurements, which is attributed to the limitations of the density functional theory calculations. Guidance for the development of best practices is provided, which will help to standardize protocols needed for building thermal conductivity databases. The results provide a baseline for future benchmarking of other packages and more advanced calculations.

McGaughey, Alan J. H. [Carnegie Mellon Univ., Pitt↗