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At least 1,117 records · Page 62

All sources NASA NTRS DOE OSTI

DOE OSTI2022

Bandgap and electronic structure of CaSiN 2 : Experiment and theory

Abstract We interrogate the electronic properties of the nitridosilicate CaSiN 2 as determined using soft X‐ray absorption and emission spectroscopy, which probe directly the partial electronic density of states. We compare our measurements to full potential, all electron density functional theory (DFT) calculations. Good agreement between experiment and theory is obtained, and the electronic bandgap of CaSiN 2 is determined to be 3.95 ± 0.3 eV, in contrast with our predicted value of 4.78 eV that was calculated using the modified Becke–Johnson exchange‐correlation functional with the DFT framework.

Materials Science↗

DOE OSTI2022

Optimal stomatal theory predicts CO 2 responses of stomatal conductance in both gymnosperm and angiosperm trees

Optimal stomatal theory predicts that stomata operate to maximise photosynthesis (A net ) and minimise transpirational water loss to achieve optimal intrinsic water-use efficiency (iWUE). We tested whether this theory can predict stomatal responses to elevated atmospheric CO 2 (eCO 2 ), and whether it can capture differences in responsiveness among woody plant functional types (PFTs). We conducted a meta-analysis of tree studies of the effect of eCO 2 on iWUE and its components A net and stomatal conductance (g s ). We compared three PFTs, using the unified stomatal optimisation (USO) model to account for confounding effects of leaf–air vapour pressure difference (D). We expected smaller g s , but greater A net , responses to eCO 2 in gymnosperms compared with angiosperm PFTs. We found that iWUE increased in proportion to increasing eCO 2 in all PFTs, and that increases in A net had stronger effects than reductions in g s . The USO model correctly captured stomatal behaviour with eCO 2 across most datasets. The chief difference among PFTs was a lower stomatal slope parameter (g 1 ) for the gymnosperm, compared with angiosperm, species. Land surface models can use the USO model to describe stomatal behaviour under changing atmospheric CO 2 conditions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Generalized rate theory for void and bubble swelling and its application to δ -plutonium

A rate theory for void and bubble swelling is derived that allows both vacancies and self-interstitial atoms to be generated by thermal activation at all sinks. In addition, they can also be produced by displacement damage from external and internal radiation. This generalized rate theory (GRT) is applied to swelling of gallium-stabilized δ-plutonium in which α-decay causes the displacement damage. Since the helium atoms produced also become trapped in vacancies, a distinction is made between empty and occupied vacancies. The growth of helium bubbles observed by transmission electron microscopy in weapons-grade and in material enriched with Pu238 is analyzed, using different values for the formation energy of self-interstitial atoms (SIA) and two different sets of relaxation volumes for the vacancy and for the SIA. One set allows preferential capture of SIA at dislocations, while the other set gives equal preference to both vacancy and SIA. It is found that the helium bubble diameters observed are in better agreement with GRT predictions if no preferential capture occurs at dislocations. Therefore, helium bubbles in δ-plutonium will not evolve into voids. Furthermore, the helium density within the bubbles remains sufficiently high to cause thermal emission of SIA. Based on a helium density between two to three helium atoms per vacant site, the sum of formation and migration energies must be around 2.0 eV for SIA in δ-plutonium.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Theory-guided experimental design in battery materials research

A reliable energy storage ecosystem is imperative for a renewable energy future, and continued research is needed to develop promising rechargeable battery chemistries. To this end, better theoretical and experimental understanding of electrochemical mechanisms and structure-property relationships will allow us to accelerate the development of safer batteries with higher energy densities and longer lifetimes. This Review discusses the interplay between theory and experiment in battery materials research, enabling us to not only uncover hitherto unknown mechanisms but also rationally design more promising electrode and electrolyte materials. We examine specific case studies of theory-guided experimental design in lithium-ion, lithium-metal, sodium-metal, and all-solid-state batteries. We also offer insights into how this framework can be extended to multivalent batteries. To close the loop, we outline recent efforts in coupling machine learning with high-throughput computations and experiments. Last, recommendations for effective collaboration between theorists and experimentalists are provided.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Effective field theory analysis of the Coulomb breakup of the one-neutron halo nucleus $$^{19}$$C

Abstract We analyse the Coulomb breakup of $$^{19}$$ 19 C measured at 67 A MeV at RIKEN. We use the Coulomb-Corrected Eikonal (CCE) approximation to model the reaction and describe the one-neutron halo nucleus $$^{19}$$ 19 C within Halo Effective Field Theory (Halo EFT). At leading order we obtain a fair reproduction of the measured cross section as a function of energy and angle. The description is insensitive to the choice of optical potential, as long as it accurately represents the size of $${}^{18}$$ 18 C. It is also insensitive to the interior of the $${}^{19}$$ 19 C wave function. Comparison between theory and experiment thus enables us to infer asymptotic properties of the ground state of $$^{19}$$ 19 C: these data put constraints on the one-neutron separation energy of this nucleus and, for a given binding energy, can be used to extract an asymptotic normalisation coefficient (ANC). These results are confirmed by CCE calculations employing next-to-leading order Halo EFT descriptions of $${}^{19}$$ 19 C: at this order the results for the Coulomb breakup cross section are completely insensitive to the choice of the regulator. Accordingly, this reaction can be used to constrain the one-neutron separation energy and ANC of $${}^{19}$$ 19 C.

Physics↗

DOE OSTI2026

Stochastic mean-field theory and applications to multinucleon transfer and kinetic energy dissipation processes in heavy-ion collisions

In this Review article, a brief description of the stochastic mean-field (SMF) theory for describing reaction dynamics in low-energy heavy-ion collisions at bombarding energies in the vicinity of the Coulomb barrier is presented. In these collisions, as a result of strong Pauli blocking, binary nucleon collisions do not have a significant effect on the dissipation and fluctuations. At low energies, the mean-field fluctuations, due to initial correlations, have a dominant effect on fluctuations of macroscopic variables. The SMF theory proposes the determination of an ensemble of single-particle density matrices by specifying random initial fluctuations according to a distribution law. Employing an ensemble of single-particle density matrices, not only the mean values but also the distribution functions of the one-body observables can be determined. If the di-nuclear structure is maintained in heavy-ion collisions, such as deep inelastic collisions and fast quasi-fission reactions, a much simpler description of the reaction mechanism can be derived in terms of several macroscopic variables such as mass and charge asymmetry, and relative linear and relative angular momentum. In this case, by geometric projection of the SMF equations, it is possible to derive the quantal Langevin equations for macroscopic variables. As an application of quantal transport description, an analysis of multinucleon transfers and kinetic energy dissipation and fluctuations is presented for selected quasi-fission reactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Precision dispersive approaches versus unitarized chiral perturbation theory for the lightest scalar resonances $\sigma /f_0(500) $ and $\kappa /K_0^*(700) $

For several decades, the $\sigma /f_0(500) $ and $\kappa /K_0^*(700) $ resonances have been subject to long-standing debate. Both their existence and properties were controversial until very recently. In this tutorial review, we compare model-independent dispersive and analytic techniques versus unitarized Chiral Perturbation Theory, when applied to the lightest scalar mesons $\sigma /f_0(500) $ and $\kappa /K_0^*(700) $. Here, the former have settled the long-standing controversy about the existence of these states, providing a precise determination of their parameters, whereas unitarization of chiral effective theories allows us to understand their nature, spectroscopic classification and dependence on QCD parameters. Here we review in a pedagogical way their uses, advantages and caveats.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

On completeness and generalized symmetries in quantum field theory

We review a notion of completeness in QFT arising from the analysis of basic properties of the set of operator algebras attached to regions. In words, this completeness asserts that the physical observable algebras produced by local degrees of freedom are the maximal ones compatible with causality. We elaborate on equivalent statements to this completeness principle such as the non-existence of generalized symmetries and the uniqueness of the net of algebras. We clarify that for non-complete theories, the existence of generalized symmetries is unavoidable and further that they always come in dual pairs with precisely the same “size”. Moreover, the dual symmetries are always broken together, be it explicitly or effectively. Finally, we comment on several issues raised in recent literature, such as the relationship between completeness and modular invariance, dense sets of charges, and absence of generalized symmetries in the bulk of holographic theories.

Astronomy & Astrophysics↗

DOE OSTI2020

Logarithmic enhancements in conformal perturbation theory and their real time interpretation

We study various corrections of correlation functions to leading order in conformal perturbation theory, both on the cylinder and on the plane. Many problems on the cylinder are mathematically equivalent to those in the plane if we give the perturbations a position dependent scaling profile. The integrals to be done are then similar to those in the study of correlation functions with one additional insertion at the center of the profile. We will be primarily interested in the divergence structure of these corrections when computed in dimensional regularization. In particular, we show that the logarithmic divergences (enhancements) that show up in the plane under these circumstances can be understood in terms of resonant behavior in time dependent perturbation theory, for a transition between states that is induced by an oscillatory perturbation on the cylinder.

Physics↗

DOE OSTI2020

Self-consistent effective Hamiltonian theory for fermionic many-body systems

Using a separable many-body variational wavefunction, we formulate a self-consistent effective Hamiltonian theory for fermionic many-body system. The theory is applied to the two-dimensional (2D) Hubbard model as an example to demonstrate its capability and computational effectiveness. Most remarkably for the Hubbard model in 2D, a highly unconventional quadruple-fermion non-Cooper pair order parameter is discovered.

Physics↗

DOE OSTI2024

Consistent linearization of micromorphic continuum theories

We outline the procedure of consistent linearization and apply it to the micromorphic, microstretch, and micropolar theories of continua. This yields tractable linear theories for nonlinearly elastic microstructured materials undergoing finite deformations. The results may be readily utilized in computational mechanics, stability and bifurcation analyses, and small-deformation problems in the context of these types of continua. Our results generalize those existing in current literature and facilitate their recovery upon incorporating appropriate kinematic and constitutive assumptions.

McAvoy, Ryan C.↗

DOE OSTI2021

Towards a Unified theory of Fractional and Nonlocal Vector Calculus

Nonlocal and fractional-order models capture effects that classical partial differential equations cannot describe; for this reason, they are suitable for a broad class of engineering and scientific applications that feature multiscale or anomalous behavior. This has driven a desire for a vector calculus that includes nonlocal and fractional gradient, divergence and Laplacian type operators, as well as tools such as Green’s identities, to model subsurface transport, turbulence, and conservation laws. In the literature, several independent definitions and theories of nonlocal and fractional vector calculus have been put forward. Some have been studied rigorously and in depth, while others have been introduced ad-hoc for specific applications. The goal of this work is to provide foundations for a unified vector calculus by (1) consolidating fractional vector calculus as a special case of nonlocal vector calculus, (2) relating unweighted and weighted Laplacian operators by introducing an equivalence kernel, and (3) proving a form of Green’s identity to unify the corresponding variational frameworks for the resulting nonlocal volume-constrained problems. Here, the proposed framework goes beyond the analysis of nonlocal equations by supporting new model discovery, establishing theory and interpretation for a broad class of operators, and providing useful analogues of standard tools from the classical vector calculus.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Electron dynamics in extended systems within real-time time-dependent density-functional theory

Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density-functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent implementations around this approach, in particular in the context of complex, extended systems. Results include an analysis of the computational cost associated with numerical propagation and when using absorbing boundary conditions. Here we extensively explore the shortcomings for describing electron–electron scattering in real time and compare to many-body perturbation theory. Modern improvements of the description of exchange and correlation are reviewed. In this work, we specifically focus on the Qb@ll code, which we have mainly used for these types of simulations over the last years, and we conclude by pointing to further progress needed going forward.

2D materials↗

DOE OSTI2023

Realizing the potentials of density functional theory (DFT) and of the materials genome initiative (MGI)

Abstract From 1964 and 1965 to present, the wide spread utilization of an incomplete density functional theory (DFT) has led to mixed results: The second theorem of the theory asserts that the energy functional reaches its minimum if the calculation employs the ground state charge density—without providing a mechanism for finding this density. Calculations purporting to employ DFT have mostly assumed that results obtained with a judiciously selected basis set, following self-consistent iterations, are those of the ground state. The state obtained with a single basis set is a stationary one, among an infinite number of such states, with no proven relation to the actual ground state of the material. Most failures or limitations of the incomplete DFT can be traced to this error. We present results from calculations using the completed DFT. They are in excellent agreement with experiment and portend the realization of the Materials Genome Initiative.

Bagayoko, Diola↗

DOE OSTI2023

Chiral gauge theories on $R^3 \times S^1$ and SUSY breaking

We study SU(5) S U ( 5 ) chiral gauge theories on R^3\times S^1 R 3 × S 1 . With an unequal number of fundamental and antifundmental matter representations we calculate nontrivial pre-ADS superpotentials generated by composite multi-monopoles. We also point out that the structure of the composite multi-monopoles can be determined simply from the affine Dynkin diagrams of the gauge group and its unbroken subgroup. For the case of one flavor, we find that the superpotential is independent of the composite meson. We show that dynamical 4D SUSY breaking in the simplest chiral SU(5) S U ( 5 ) gauge theory can be demonstrated directly via semi-classical effects on the circle.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Higher-form symmetry and chiral transport in real-time Abelian lattice gauge theory

We study classical lattice simulations of theories of electrodynamics coupled to charged matter at finite temperature, interpreting them using the higher-form symmetry formulation of magnetohydrodynamics (MHD). We compute transport coefficients using classical Kubo formulas on the lattice and show that the properties of the simulated plasma are in complete agreement with the predictions from effective field theories. In particular, the higher-form formulation allows us to understand from hydrodynamic considerations the relaxation rate of axial charge in the chiral plasma observed in previous simulations. A key point is that the resistivity of the plasma – defined in terms of Kubo formulas for the electric field in the 1-form formulation of MHD – remains a well-defined and predictive quantity at strong electromagnetic coupling. However, the Kubo formulas used to define the conventional conductivity vanish at low frequencies due to electrodynamic fluctuations, and thus the concept of the conductivity of a gauged electric current must be interpreted with care.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

More exotic field theories in 3+1 dimensions

We continue the exploration of nonstandard continuum field theories related to fractons in 3+1 dimensions. Our theories exhibit exotic global and gauge symmetries, defects with restricted mobility, and interesting dualities. Depending on the model, the defects are the probe limits of either fractonic particles, strings, or strips. One of our models is the continuum limit of the plaquette Ising lattice model, which features an important role in the construction of the X-cube model.

Gorantla, Pranay↗

DOE OSTI2021

Lattice Clifford fractons and their Chern-Simons-like theory

We use Dirac matrix representations of the Clifford algebra to build fracton models on the lattice and their effective Chern-Simons-like theory. As an example, we build lattice fractons in odd D spatial dimensions and their (D+1) spacetime dimensional effective theory. The model possesses an anti-symmetric K matrix resembling that of hierarchical quantum Hall states. The gauge charges are conserved in sub-dimensional manifolds which ensures the fractonic behavior. The construction extends to any lattice fracton model built from commuting projectors and with tensor products of spin-1/2 degrees of freedom at the sites.

Fontana, Weslei↗