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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Exciton-Defect Interaction and Optical Properties from a First-Principles T-Matrix Approach

Understanding exciton-defect interactions is critical for optimizing optoelectronic and quantum information applications in many materials. However, ab initio simulations of material properties with defects are often limited to high defect density. Here, we study effects of exciton-defect interactions on optical absorption and photoluminescence spectra in monolayer MoS 2 using a first-principles T-matrix approach. We demonstrate that exciton-defect bound states can be captured by the disorderaveraged Green’s function with the T-matrix approximation and further analyze their optical properties. Our approach yields photoluminescence spectra in good agreement with experiments and provides a new, computationally efficient framework for simulating optical properties of disordered 2D materials from firstprinciples.

T-matrix↗
NASA NTRS1985

A T-matrix theory of galactic heavy-ion fragmentation

The theory of galactic heavy ion fragmentation is furthered by incorporating a T matrix approach into the description of the three step process of abrasion, ablation, and final state interations. The connection between this T matrix and the interaction potential is derived. For resonant states, the substitution of complex energies for real energies in the transition rate is formerly justified for up to third order processes. The previously developed abrasion-ablation fragmentation theory is rederived from first principles and is shown to result from time ordering, classical probability, and zero width resonance approximations. Improvements in the accuracy of the total fragmentation cross sections require an alternative to the latter two approximations. A Lorentz invariant differential abrasion-ablation cross section is derived which explicitly includes the previously derived abrasion total cross sections. It is demonstrated that spectral and angular distributions can be obtained from the general Lorentz invariant form.

Norbury, J. W.↗
NASA NTRS1985

A complex T-matrix derivation of a resonance amplitude

Time-dependent perturbation-theory techniques are used to derive a compact expression, valid to arbitrary order and displaying time dependence explicitly, for a quantum-mechanical transition amplitude applicable to the description of resonances. A solution representing a complex-energy generalization of the usual real-energy (nonresonant) amplitude is obtained and generalized to all orders by introducing a complex-energy T matrix. Applications to physical problems such as the extension of the Fermi golden rules to resonances (Norbury and Deutchman, 1984); pion production in relativistic nucleus-nucleus collisions (Norbury et al., 1985); and the determination of resonant cross sections for nuclear, atomic, or molecular processes involving the formation and decay of intermediate discrete or continuum states are indicated.

Norbury, J. W.↗
DOE OSTI2025

Mg vacancy and impurity-limited MgO single crystal thermal conductivity

Magnesium oxide (MgO) exhibits one of the highest thermal conductivities among oxides and is widely used as a dielectric material and substrate in semiconductor devices, in refractory applications, and as a promising filler in thermal interface materials for electronics. Its high thermal conductivity may be sensitive to impurity and defects, yet this influence is still uncertain. Here, in this study, the impact of the common impurities, i.e., Al, Ca, Ti, V, Fe, Si, B, Nb, Zr, Na, and K, as well as Mg and O vacancies on phonon scattering and thermal conductivity of MgO is studied using a fully first-principles T-matrix framework. It is found that B, Nb, and Zr impurities, along with Mg vacancies, lead to exceptionally strong reductions in thermal conductivity. By contrast, O vacancies and other impurities have modest to minimal impacts. Leveraging the T-matrix results, we reassess the perturbative, mass-only formalism whose use is pervasive in the literature and show that neglecting bond disorder does not necessarily lead to underestimation: for all transition-metal impurities studied, bond perturbations partially cancel mass disorder, causing the traditional perturbative model to overestimate scattering. We propose a simple modified perturbative expression that incorporates both mass and bond disorder and closely reproduces the T-matrix trends. Our predicted low-temperature trends by including phonon-impurity and phonon-boundary scattering match reasonably well with experiments. This work provides an in-depth study of impurity- and vacancy-limited thermal conductivity of MgO and suggests that reported “high-purity” MgO values have likely not yet reached the intrinsic upper limit, which may be substantially higher.

36 - MATERIALS SCIENCE↗
DOE OSTI2026

Active learning emulators for nuclear two-body scattering in momentum space

In this work we extend the active learning emulators for two-body scattering in coordinate space with error estimation, recently developed by Maldonado et al. [Phys. Rev. C 112, 024002], to coupled-channel scattering in momentum space. Our full-order model (FOM) solver is based on the Lippmann-Schwinger integral equation for the scattering t-matrix as opposed to the radial Schrödinger equation. We use (Petrov-)Galerkin projections and high-fidelity calculations at a few snapshots across the parameter space of the interaction to construct efficient reduced-order models (ROMs), trained by a greedy algorithm for locally optimal snapshot selection. Both the FOM solver and the corresponding ROMs are implemented efficiently in Python using Google's JAX library. We present results for emulating scattering phase shifts in coupled and uncoupled channels and cross sections, and assess the accuracy of the developed ROMs and their computational speedup factors. We also develop emulator error estimation for both the t-matrix and the total cross section. The software framework for reproducing and extending our results is publicly available. Together with our recent advances in developing active-learning emulators for three-body scattering, these emulator frameworks set the stage for full Bayesian calibrations of chiral nuclear interactions and optical models against scattering data with quantified emulator errors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1987

Doubly differential cross sections for galactic heavy-ion fragmentation

An abrasion-ablation T-matrix formulation is applied to the calculation of double differential-cross sections in projectile fragmentation of 2.1 GeV/nucleon O-16 on Be-9 and 86 MeV/nucleon C-12 on C-12 and Ag-108. An exponential parameterization of the ablation T-matrix is used and the total width of the intermediate states is taken as a parameter. Fitted values of the total width to experimental results are used to predict the lifetime of the ablation stage and indicate a decay time on the order of 10 to the -19th power sec.

Cucinotta, Francis A.↗
NASA NTRS1989

A covariant multiple scattering series for elastic projectile-target scattering

A covariant formulation of the multiple scattering series for the optical potential is presented. The case of a scalar nucleon interacting with a spin zero isospin zero A-body target through meson exchange, is considered. It is shown that a covariant equation for the projectile-target t-matrix can be obtained which sums the ladder and crossed ladder diagrams efficiently. From this equation, a multiple scattering series for the optical potential is derived, and it is shown that in the impulse approximation, the two-body t-matrix associated with the first order optical potential is the one in which one particle is kept on mass-shell. The meaning of various terms in the multiple scattering series is given. The construction of the first-order optical potential for elastic scattering calculations is described.

Gross, Franz↗
DOE OSTI2026

Chirality reversal at finite magnetic impurity strength and local signatures of a topological phase transition

Here, we study the honeycomb lattice with a single magnetic impurity modeled by adding imaginary next-nearest-neighbor hopping 𝑖⁢ℎ on a single hexagon. This Haldane defect gives a topological mass term to the gapless Dirac cones and generates chirality. For a small density of defects, Neehus et al. [Phys. Rev. Lett. 135, 126604 (2025)] found that the system's chirality reverses at a critical ℎ 𝑐 ≈ 0.95 associated with an unexpected tricritical point of Dirac fermions at zero defect density. We investigate this zero-density limit by analyzing a single defect and computing two experimentally relevant measures of chirality: (1) orbital magnetization via local Chern marker, a bulk probe of all occupied states; and (2) electronic currents of low-energy states. Both probes show a chirality reversal at a critical ℎ 𝑐 ≈ 0.9–1.0. Motivated by this consistency, we propose a defect-scale toy model whose low-energy states reverse their chirality at ℎ$^{'}_{c}$ ≈ 0.87. Remarkably, the same pair of zero-energy bound states also generates the critical point ℎ 𝑐 in the full impurity projected T-matrix. Our results show how the chirality reversal produced by an impurity can be observed either in local probes or in the global topology, and suggest a possible role of the microscopic defect structure at the critical point.

Chern insulators↗
NASA NTRS1973

Solidification in neutron star cores

A mathematical computation based on the t-matrix approach shows that a system of strongly interacting baryons under sufficiently high pressure (approximately 10 to the 30th power atm) and densities greater than 10 to the 15th power g/cu cm minimizes the energy by arranging the constituents in a lattice structure rather than in a fluid phase. The solution is given assuming an optimum spin arrangement, although all other possible arrangements would also satisfy the conditions for crystallization to occur.

Canuto, V.↗
NASA NTRS1974

Crystallization of dense neutron matter

The equation of state for cold neutron matter at high density is studied in the t-matrix formulation, and it is shown that energetically it is convenient to have neutrons in a crystalline configuration rather than in a liquid state for values of the density exceeding 1600 Tg/cu cm. The study of the mechanical properties indicates that the system is stable against shearing stresses. A solid core in the deep interior of heavy neutron stars appears to offer the most plausible explanation of speed-ups observed in the Vela pulsar.

Canuto, V.↗
NASA NTRS1977

A distorted-wave methodology for electron-ion impact excitation - Calculation for two-electron ions

A distorted-wave program is being developed for calculating the excitation of few-electron ions by electron impact. It uses the exchange approximation to represent the exact initial-state wavefunction in the T-matrix expression for the excitation amplitude. The program has been implemented for excitation of the 2/1,3/(S,P) states of two-electron ions. Some of the astrophysical applications of these cross sections as well as the motivation and requirements of the calculational methodology are discussed.

Bhatia, A. K.↗
NASA NTRS1977

On the factorization and fitting of molecular scattering information

The reported analysis is based on the factored IOS T-matrix. It is shown that line shape measurements may be used over a range of temperatures to evaluate inelastic scattering cross sections. Basic factorization or parameterization relations are derived by considering the wavefunction equations. The parameterization of cross sections is considered, taking into account the differential scattering amplitude and cross section, integral cross sections, phenomenological cross sections for general relaxation processes, and viscosity and diffusion cross sections. Thermal averages and rates are discussed, giving attention to integral cross sections and rates, and general phenomenological cross sections. The results of computational studies are also presented.

Goldflam, R.↗
NASA NTRS1977

Derivation of the chemical-equilibrium rate coefficient using scattering theory

Scattering theory is applied to derive the equilibrium rate coefficient for a general homogeneous chemical reaction involving ideal gases. The reaction rate is expressed in terms of the product of a number of normalized momentum distribution functions, the product of the number of molecules with a given internal energy state, and the spin-averaged T-matrix elements. An expression for momentum distribution at equilibrium for an arbitrary molecule is presented, and the number of molecules with a given internal-energy state is represented by an expression which includes the partition function.

Mickens, R. E.↗
NASA NTRS1986

Absorption and scattering of light by nonspherical particles

Using the example of the polarization of scattered light, it is shown that the scattering matrices for identical, randomly ordered particles and for spherical particles are unequal. The spherical assumptions of Mie theory are therefore inconsistent with the random shapes and sizes of atmospheric particulates. The implications for corrections made to extinction measurements of forward scattering light are discussed. Several analytical methods are examined as potential bases for developing more accurate models, including Rayleigh theory, Fraunhoffer Diffraction theory, anomalous diffraction theory, Rayleigh-Gans theory, the separation of variables technique, the Purcell-Pennypacker method, the T-matrix method, and finite difference calculations.

Bohren, C. F.↗
NASA NTRS1989

Kaon-nucleus scattering

The derivations of the Lippmann-Schwinger equation and Watson multiple scattering are given. A simple optical potential is found to be the first term of that series. The number density distribution models of the nucleus, harmonic well, and Woods-Saxon are used without t-matrix taken from the scattering experiments. The parameterized two-body inputs, which are kaon-nucleon total cross sections, elastic slope parameters, and the ratio of the real to the imaginary part of the forward elastic scattering amplitude, are presented. The eikonal approximation was chosen as our solution method to estimate the total and absorptive cross sections for the kaon-nucleus scattering.

Hong, Byungsik↗
NASA NTRS1989

The normal modes of a resonant cavity containing discrete inhomogeneities - The influence of fibril magnetic fields on the solar acoustic oscillations

Motivated by considerations of the interaction between fibril magnetic fields and solar p-modes, the acoustic spectrum of a cylindrical cavity filled with ideal gas in which a number of magnetic flux tubes are embedded is studied. A formalism, based on the T-matrix approach to acoustic scattering, is developed which can be used to determine the eigenfrequencies and eigenfunctions for any arbitrary distribution of flux tubes. For weak scatterers, the frequency shifts and velocity eigenfunctions are calculated using perturbation theory for the cases of a single flux tube and a random distribution of up to 100 flux tubes. The results of this 'exact' approach are used to give a critical appraisal of the predictions of theories based on some form of averaging, such as the one discussed recently by Bogdan and Zweibel (1987).

Bogdan, Thomas J.↗
NASA NTRS1989

The prediction of pseudo-resonance positions in the Schwinger variational principle

The Schwinger Variational Principle is appled to s-wave electron-hydrogen atom scattering. It is shown computationally, that, consistent with a paper by B. Apagyi, P. Levay, and K. Ladanyi, there are pseudo-resonances at the static exchange level of approximation, but not at the static level. The T-matrix was employed, as well as, the K-matrix version of the Schwinger Principle, with a real Slater basis, and obtained the same results in both. The origin of the pseudo-resonances as resulting from singularities in the separable potential that is effectively employed in the Lippmann-Schwinger equation from which the Schwinger Variational Principle can be derived. The determination of the pseudo-resonance parameters from the separable potential is computationally inexpensive and may be used to predict the pseudo-resonance parameters for the scattering calculations so that they may be avoided.

Weatherford, Charles A.↗
NASA NTRS1989

Kaon-nucleus scattering

Two kinds of number density distributions of the nucleus, harmonic well and Woods-Saxon models, are used with the t-matrix that is taken from the scattering experiments to find a simple optical potential. The parameterized two body inputs, which are kaon-nucleon total cross sections, elastic slope parameters, and the ratio of the real to imaginary part of the forward elastic scattering amplitude, are shown. The eikonal approximation was chosen as the solution method to estimate the total and absorptive cross sections for the kaon-nucleus scattering.

Hong, Byungsik↗