Search NASA⌕ Search

SEARCH · Search NASA

Results for “Time dependent density functional theory”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 163 records · Page 9

VERITAS : A density-functional theory-based multiband kinetic model for understanding x-ray spectroscopy of dense plasmas

X-ray spectroscopy has long been a powerful diagnostic tool for hot, dilute plasmas, providing insights into plasma conditions by measuring line shifts and broadenings of atomic transitions. The technique critically depends on the accuracy of atomic physics models used to interpret spectroscopic measurements for inferring plasma properties such as free-electron density and temperature. Over the past decades, the atomic and plasma physics communities have developed robust atomic physics models to account for various processes in hot, dilute classical plasmas. While these models have been successful in that regime, their applicability becomes uncertain when interpreting x-ray spectroscopy experiments of above-solid-density plasmas. Given that finite-temperature density-functional theory (DFT) offers a more accurate description of dense plasma environments, we present the development of a DFT-based multi-band kinetic model, VERITAS, designed to improve the interpretation of x-ray spectroscopic measurements in high-density plasmas produced by laser-driven spherical implosions. This work details the VERITAS model and its application to both time-integrated and time-resolved x-ray spectra from implosion experiments on OMEGA. The advantages and limitations of the VERITAS model will also be discussed, along with potential directions for advancing x-ray spectroscopy of dense and superdense plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Constraints on Cosmic Strings Using Data from the Third Advanced LIGO-Virgo Observing Run

We search for gravitational-wave signals produced by cosmic strings in the Advanced LIGO and Virgo full O3 dataset. Search results are presented for gravitational waves produced by cosmic string loop features such as cusps, kinks, and, for the first time, kink-kink collisions. A template-based search for short-duration transient signals does not yield a detection. We also use the stochastic gravitational-wave background energy density upper limits derived from the O3 data to constrain the cosmic string tension Gμ as a function of the number of kinks, or the number of cusps, for two cosmic string loop distribution models. Additionally, we develop and test a third model that interpolates between these two models. Our results improve upon the previous LIGO–Virgo constraints on Gμ by 1 to 2 orders of magnitude depending on the model that is tested. In particular, for the one-loop distribution model, we set the most competitive constraints to date: Gμ ≲ 4×10−15. In the case of cosmic strings formed at the end of inflation in the context of grand unified theories, these results challenge simple inflationary models.

J B Camp↗

Manipulating Spin–Lattice Coupling in Layered Magnetic Topological Insulator Heterostructure via Interface Engineering

Induced magnetic order in a topological insulator (TI) can be realized either by depositing magnetic adatoms on the surface of a TI or engineering the interface with epitaxial thin film or stacked assembly of 2D van der Waals (vdW) materials. Herein, the observation of spin-phonon coupling in the otherwise non-magnetic TI Bi 2 Te 3 is reported, due to the proximity of FePS 3 (an antiferromagnet (AFM), T N ≈ 120 K), in a vdW heterostructure framework. Temperature-dependent Raman spectroscopic studies reveal deviation from the usual phonon anharmonicity originated from spin-lattice coupling at the Bi 2 Te 3 /FePS 3 interface at/below 60 K in the peak position (self-energy) and linewidth (lifetime) of the characteristic phonon modes of Bi 2 Te 3 (106 and 138 cm –1 ) in the stacked heterostructure. The Ginzburg-Landau (GL) formalism, where the respective phonon frequencies of Bi 2 Te 3 couple to phonons of similar frequencies of FePS 3 in the AFM phase, is adopted to understand the origin of the hybrid magneto-elastic modes. At the same time, the reduction of characteristic TN of FePS 3 from 120 K in isolated flakes to 65 K in the heterostructure, possibly due to the interfacial strain, which leads to smaller Fe-S-Fe bond angles as corroborated by computational studies using density functional theory (DFT). Besides, inserting hexagonal boron nitride within Bi 2 Te 3 /FePS 3 stacking regains the anharmonicity in Bi 2 Te 3 . As a result, controlling interfacial spin-phonon coupling in stacked heterostructure can have potential application in surface code spin logic devices.

36 MATERIALS SCIENCE↗

Multi-wave interaction theory for wind-generated surface gravity waves

Consistently employing the assumption of localness of wave-wave interactions in the wavenumber space, the Kolmogorov treatment of the energy cascade is applied to the case of wind-generated surface gravity waves. The effective number v of resonantly interacting wave harmonics is not limited to four but is found as a solution of a coupled system of equations expressing: (i) the dependence of the spectrum shape on the degree of the wave nonlinearity, and (ii) the continuity of the wave action flux through the spectrum given a continuous positive input from wind. The latter is specified in a Miles-type fashion, and a simple scaling relationship based on the concept of the turnover time is derived in place of the kinetic equation. The mathematical problem is reduced to an ordinary differential equation of first order. The exponent in the 'power law' for the spectral density of the wave potential energy and the effective number of resonantly interacting wave harmonics are found as functions of the wave frequency and of external factors of wind-wave interaction. The solution is close to the Zakharov-Filonenko spectrum at low frequencies and low wind input while approaching the Phillips spectrum at high frequencies and sufficiently high wind.

Glazman, Roman E.↗

Interplanetary stream magnetism - Kinematic effects

The particle density and the magnetic-field intensity and direction are calculated for volume elements of the solar wind as a function of the initial magnetic-field direction and the initial speed gradient. It is assumed that the velocity is constant and radial. These assumptions are approximately valid between about 0.1 and 1.0 AU for many streams. Time profiles of the particle density, field intensity, and velocity are calculated for corotating streams, neglecting effects of pressure gradients. The compression and rarefaction of the magnetic field depend sensitively on the initial field direction. By averaging over a typical stream, it is found that the average radial field intensity is inversely proportional to the square of the heliocentric distance, whereas the average intensity in the direction of the planets' motion does not vary in a simple way, consistent with deep space observations. Changes of field direction may be very large, depending on the initial angle; but when the initial angle at 0.1 AU is such that the base of the field line corotates with the sun, the spiral angle is the preferred direction at 1 AU. The theory is also applicable to nonstationary flows.

Burlaga, L. F.↗

Electron-phonon coupling in M⁢n 1−𝑥 ⁢F⁡e 𝑥⁢ Si

We present a study of the lattice dynamical properties of M⁢n 1−𝑥⁢ F⁡e 𝑥 ⁢Si with 0≤𝑥≤0.22. Employing time-of-flight neutron spectroscopy and inelastic x-ray scattering, we investigate the doping dependence of phonon energies, 𝐸 ph , and linewidths, Γ ph . We find anomalous softening and broadening of a phonon mode propagating along the direction. Ab initio lattice dynamical calculations link this softening to an enhanced electron-phonon coupling due to the doping-dependent changes of the Fermi surface. In conclusion, we discuss an interplay of increased electron-phonon coupling and reduced ordered magnetic moments in M⁢n 1−𝑥⁢ F⁡e 𝑥 ⁢Si.

Density functional theory↗

First-principles investigation of lanthanides diffusion in HCP zirconium via vacancy-mediated transport

The diffusion of lanthanide fission products plays an important role in the growth of the fuel-cladding chemical interaction (FCCI) region in metallic fuels. The use of a Zr interdiffusion barrier may mitigate the transport of lanthanides from the fuel to the cladding, but the efficacy of such a liner is not yet known. In this paper, the stability and vacancy-mediated diffusion of La, Ce, Pr, and Nd in hexagonal close-packed (HCP) Zr is investigated via density functional theory (DFT) calculations and self-consistent mean field (SCMF) analysis. DFT is used to calculate the formation, binding, and migration energies of vacancies and vacancy-solute pairs. The DFT energetics are used in the KineCluE code to calculate the Onsager transport coefficients. La is found to be the fastest diffusing species in HCP Zr and experiences an almost isotropic diffusion behavior. The other three species (Ce, Pr, and Nd) demonstrate anisotropic diffusion where the diffusion in the basal planes is significantly faster than that along the c-axis. Further, the calculated lanthanide diffusivities in HCP Zr are fitted to an Arrhenius relation and the activation energies and prefactors are reported for the first time. Furthermore, the vacancy drag and the segregation tendencies were analyzed using the calculated off-diagonal transport coefficients. According to our vacancy-mediated diffusion model, lanthanides are expected to be enriched at vacancy sinks at low temperatures, while at high temperatures, lanthanides are depleted at sinks and will preferably diffuse into the bulk. The enrichment/depletion transition temperature depends on the diffusion direction (basal or axial) and hence will be controlled by the grain texture and orientation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Investigating trends in actinide covalency and magnetism with 35/37 Cl SSNMR spectroscopy and first-principles calculations

Solid-state NMR (SSNMR) spectroscopy is a powerful technique for studying actinide chemistry but has been significantly limited due to the complex paramagnetism, and radiological hazards presented by these materials. Lanthanide and actinide salts often feature magnetic ordering and can be paramagnetic, ferromagnetic, or antiferromagnetic depending on temperature and electronic structure. Paramagnetic interactions can manifest in SSNMR both as secular spectral shifts and/or couplings as well as contributions from non-secular relaxation. Both effects can be directly measured with NMR and used to extrapolate rich chemical information such as coordination environments, bonding characteristics, local molecular dynamics, and correlation times. Typically, these studies are carried out on high-γ and highly abundant NMR-active isotopes (e.g., 1 H, 6/7 Li, 19 F, 23 Na, etc.) or on enriched rare isotopes (e.g., 2 H and 17 O), which can be expensive. Herein, we present a facile methodology to measure the 35/37 Cl electric-field gradient (EFG) and paramagnetic shift anisotropy (SA) tensor components using static wideline SSNMR measurements of LaCl 3 , NdCl 3 , UCl 3 , and UCl 4 . The static powder spectra were measured with both 35 Cl and 37 Cl SSNMR to increase the fidelity of the extracted tensor parameters. Variable temperature NMR of a select case confirms the Curie–Weiss paramagnetism. Relaxation measurements of both nuclei further corroborate observations owing to the paramagnetic relaxation enhancement and reveal simultaneous quadrupolar relaxation mechanisms. Density functional theory (DFT) calculations using Hubbard U corrections to the uranium valence orbitals show excellent agreement with experimental EFG tensor parameters and help describe the bonding characteristics in these lanthanide and actinide systems.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Step Bunching: Influence of Impurities and Solution Flow

Step bunching results in striations even at relatively early stages of its development and in inclusions of mother liquor at the later stages. Therefore, eliminating step bunching is crucial for high crystal perfection. At least 5 major effects causing and influencing step bunching are known: (1) Basic morphological instability of stepped interfaces. It is caused by concentration gradient in the solution normal to the face and by the redistribution of solute tangentially to the interface which redistribution enhances occasional perturbations in step density due to various types of noise; (2) Aggravation of the above basic instability by solution flowing tangentially to the face in the same directions as the steps or stabilization of equidistant step train if these flows are antiparallel; (3) Enhanced bunching at supersaturation where step velocity v increases with relative supersaturation s much faster than linear. This v(s) dependence is believed to be associated with impurities. The impurities of which adsorption time is comparable with the time needed to deposit one lattice layer may also be responsible for bunching; (4) Very intensive solution flow stabilizes growing interface even at parallel solution and step flows; (5) Macrosteps were observed to nucleate at crystal corners and edges. Numerical simulation, assuming step-step interactions via surface diffusion also show that step bunching may be induced by random step nucleation at the facet edge and by discontinuity in the step density (a ridge) somewhere in the middle of a face. The corresponding bunching patterns produce the ones observed in experiment. The nature of step bunching generated at the corners and edges and by dislocation step sources, as well as the also relative importance and interrelations between mechanisms 1-5 is not clear, both from experimental and theoretical standpoints. Furthermore, several laws controlling the evolution of existing step bunches have been suggested, though unambiguous conclusions are still missing. Addressing these issues is the major goal of the present project. The theory addressing the above problem, experimental methods, several figures which include: (1) the spatial wave numbers at which the system is neutrally stable as a function of growth velocity for linear kinetics and supersaturation for nonlinear kinetics; (2) a schematic of the experiment of lysozyme crystal growing under conditions of natural convection; (3) fluctuations in time, t, of the normal growth rate, R(t), vicinal slope, p(t) and Fourier Spectra of R(t), discussions and conclusions are presented.

Chernov, A. A.↗

Diffuse Reflection of Laser Light From Clouds

Laser light reflected from an aqueous suspension of particles or "cloud" with known thickness and particle size distribution defines the "cloud radiative Green's function", G. G is sensitive to cloud thickness, allowing retrieval of that important quantity. We describe a laboratory simulation of G, useful in design of an offbeam Lidar instrument for remote sensing of cloud thickness. Clouds of polystyrene microspheres suspended in water are analogous to real clouds of water droplets suspended in air. The size distribution extends from 0.5 microns to 25 microns, roughly lognormal, similar to real clouds. Density of suspended spheres is adjusted so photon mean-free-path is about 10 cm, 1000 times smaller than in real clouds. The light source is a Nd:YAG laser at 530 nm. Detectors are flux and photon-counting PMTs, with a glass probe for precise positioning. A Labview 5 VI controls position and data acquisition, via an NI Motion Control board connected to a stepper motor driving an Edmund linear slider,and a 16-channel 16-bit NI-DAQ board. The stepper motor is accurate to 10 microns. Step size is selectable. Far from the beam, the rate of exponential increase in the beam direction scales as expected from diffusion theory, linearly with cloud thickness, and inversely as the square root of the reduced optical thickness, independent of particle size. Nearer the beam the signal increases faster than exponential and depends on particle size. Results verify 3D Monte Carlo simulations that demonstrate detectability of remotely sensed offbeam returns, without filters at night, with narrow bandpass filter in day.

Cahalan, R. F.↗

Complete quasilinear model for the acceleration-driven lower hybrid drift instability and a computational assessment of its validity

A complete quasilinear model is derived for the electrostatic acceleration-driven lower hybrid drift instability in a uniform two-species low-beta plasma in which current is perpendicular to the background magnetic field. The model consists of coupled nonlinear velocity space diffusion equations for the volume-averaged ion and electron distribution functions. Each species' diffusion coefficient depends on a time-evolving spectral density of the electric-field energy per unit volume and a time-evolving dispersion relation. The dispersion relation is expressed analytically in integral form without the use of asymptotic limits and applies to arbitrary distribution functions, so long as they can be expressed as a function of one velocity coordinate, e.g., f⁡(vy) or f⁡(v⊥). The quasilinear model conserves energy and is complete in that it fully describes the evolution of the distribution functions, including resonant and nonresonant particle-wave interactions, while accounting for distribution-function-dependent mixed-complex frequencies. Further, the quasilinear diffusion model is solved numerically and self-consistently using a Crank-Nicolson temporal discretization and a second-order finite-volume velocity-space discretization. Numerical solutions are compared to nonlinear fourth-order accurate continuum kinetic Vlasov-Poisson simulations. Evolution of electric-field energy, growth rates, distribution functions, and diffusion coefficients are shown to be in agreement with Vlasov simulations. The quasilinear model is shown to predict anomalous transport terms, like resistivity and heating, to within a factor of order unity. Discrepancies between the quasilinear model and Vlasov simulations are assessed and attributed primarily to lack of damping in the quasilinear description and to the use of unperturbed-orbit susceptibilities in the linear theory dispersion relation. The results illuminate the predictive accuracy of the quasilinear model, place approximate bounds on its validity, and provide much needed vetting of quasilinear theory's ability to predict the nonlinear state of a microturbulent plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

An Exploration of the Equation of State Dependence of Core-collapse Supernova Explosion Outcomes and Signatures

We explore, using a state-of-the-art simulation code in 3D and late-enough times to witness final observables, the dependence of core-collapse supernova explosions on the nuclear equation of state (EOS). Going beyond questions of explodability, we compare final explosion energies, nucleosynthetic yields, recoil kicks, and gravitational-wave and neutrino signatures using the SFHo and DD2 nuclear EOSs for a 9 M ⊙ /solar-metallicity progenitor star. The DD2 EOS is stiffer and has a lower effective nucleon mass. The result is a more extended protoneutron star (PNS) and lower central densities. As a consequence, the mean neutrino energies, final explosion energy, and recoil kick speed are lower. Moreover, the evolution of PNS convection differs between the two EOS models in significant ways. This translates in part into interestingly altered neutrino “light” curves and noticeably altered gravitational-wave signal strengths and frequency characteristics that may be diagnostic. The faster exploding model (SFHo) yields slightly more neutron-rich ejecta and more species with atomic weights between 60 and 90 and a weak r-process. However, this is merely a preliminary study. The next step is a more comprehensive and multiprogenitor set of 3D supernova simulations for various EOSs to late times when the observables have asymptoted. Such a future investigation will have a direct bearing on the neutron star and black hole birth mass functions and the quest toward a fully quantitative theory of supernova observables.

Rusakov, Aleksandr [Princeton University, NJ (Unit↗

Prototypes of Nonrelativistic Spin Splitting and Polarization in Symmetry Broken Antiferromagnets

Antiferromagnets that break both space-time reversal and translation-spin-rotation symmetries were recently predicted [L.-D. Yuan, Z. Wang, J.-W. Luo, E. I. Rashba, and A. Zunger, Phys. Rev. B 102, 014422 (2020)] to possess splitting between the otherwise spin-degenerate energy bands even without the relativistic spin-orbit coupling (SOC). Here, we point out that such nonrelativistic spin splitting (NRSS)—in particular, “spin splitting type 4” (SST-4) symmetry-broken antiferromagnets—can be divided into subgroups having distinct patterns of spin splitting and spin textures, depending on additional auxiliary symmetries of spin interconversion and polarity. These SST-4 subgroups include the 𝛼-type (no spin-interconverting symmetry) having spin splitting at the Brillouin zone center, as well as the 𝛽 subgroup in which a rotation symmetry is applied and determines the alternating spin texture and the 𝛾 subgroup having exclusively reflection spin-interconverting symmetry. Unlike ferrimagnets, the 𝛼-type compounds are shown to have tiny net magnetization at finite temperature and thus avoid the adverse effect of the stray field. The 𝛼 and 𝛽 subgroups can be either polar or nonpolar, whereas the 𝛾 subgroup is polar only, providing a basis for possible switching by external fields. The combination of NRSS-enabling and auxiliary symmetries is used here as a filter for identifying previously synthesized compounds as specific prototypes. Their characteristic splitting and spin polarization are calculated by density functional theory to the benefit of potential future experimental testing. Interesting results are as follows: (i) SOC-independent NRSS can exceed the magnitude of the SOC-induced Rashba and Dresselhaus spin splitting in semiconductors. (ii) Examples of predicted 𝛼-type insulating compounds include BiCrO 3 (nonpolar) and Mn 2 ⁢ScSbO 6 (polar), the latter having spin splitting of 158 meV and 160 meV in the valence and conduction bands, respectively. (iii) The 𝛽-type (Cu 2 ⁢Y 2 ⁢O 5 and FeF 2 ) and 𝛾-type compounds (Mn 4 ⁢Nb 2 ⁢O 9 and FeScO 3 ) are distinguished both by their auxiliary symmetries and polarity. The spin textures of 𝛾-type compounds are mirror reflected with spin degeneracy of the wave vectors on that mirror. These observations will likely broaden the experimental playing field of NRSS physics significantly.

antiferromagnets↗

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↗

Cloud Thickness from Diffusion of Lidar Pulses in Clouds

Measurements of the distribution of reflected light from a laser beam incident on an aqueous suspension of particles or "cloud" with known thickness and particle size distribution are reported. The distribution is referred to as the "cloud radiative Green's function", G. In the diffusion domain, G is sensitive to cloud thickness, allowing that important quantity to be retrieved. The goal of the laboratory simulation is to provide preliminary estimates of sensitivity of G to cloud thickness,for use in the optimal design of an offbeam Lidar instrument for remote sensing of cloud thickness (THOR, Thickness from Offbeam Returns). These clouds of polystyrene microspheres suspended in water are analogous to real clouds of water droplets suspended in air. The microsphere size distribution is roughly lognormal, from 0.5 microns to 25 microns, similar to real clouds. Density of suspended spheres is adjusted so mean-free-path of visible photons is about 10 cm, approximately 1000 times smaller than in real clouds. The light source is a ND:YAG laser at 530 nm. Detectors are flux and photon-counting Photomultiplier Tube (PMTS), with a glass probe for precise positioning. A Labview 5 VI controls positioning, and data acquisition, via an NI Motion Control board connected to a stepper motor driving an Edmund linear slider, and a 16-channel 16-bit NI-DAQ board. The stepper motor is accurate to 10 microns, and step size is selectable from the VI software. Far from the incident beam, the rate of exponential increase as the direction of the incident beam is approached scales as expected from diffusion theory, linearly with the cloud thickness, and inversely as the square root of the reduced optical thickness, and is independent of particle size. Near the beam the signal begins to increase faster than exponential, due to single and low-order scattering near the backward direction, and here the distribution depends on particle size. Results are being used to verify 3D Monte Carlo radiative transfer simulations, used to estimate signal-to-noise ratios for remotely sensed off beam returns, for both homogeneous and inhomogeneous clouds. Signal-to-noise estimates show that unfiltered observations are straight forward at night, while narrow band pass filters are being studied for day.

Cahalan, Robert F.↗

Accurate numerical simulations of open quantum systems using spectral tensor trains

Decoherence between qubits is a major bottleneck in quantum computations. Decoherence results from intrinsic quantum and thermal fluctuations as well as noise in the external fields that perform the measurement and preparation processes. With prescribed colored noise spectra for intrinsic and extrinsic noise, we present a numerical method, Quantum Accelerated Stochastic Propagator Evaluation (Q-ASPEN), to solve the time-dependent noise-averaged reduced density matrix in the presence of intrinsic and extrinsic noise. Q-ASPEN is arbitrarily accurate and can be applied to provide estimates for the resources needed to error-correct quantum computations. We employ spectral tensor trains, which combine the advantages of tensor networks and pseudospectral methods, as a variational ansatz to the quantum relaxation problem and optimize the ansatz using methods typically used to train neural networks. Here, the spectral tensor trains in Q-ASPEN make accurate calculations with tens of quantum levels feasible. We present benchmarks for Q-ASPEN on the spin-boson model in the presence of intrinsic noise and on a quantum chain of up to 32 sites in the presence of extrinsic noise. In our benchmark, the memory cost of Q-ASPEN scales as a low-order polynomial in the size of the system once the number of system states surpasses the number of basis functions used in the spectral expansion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Comparison between explicit and implicit discretization strategies for a dissipative thermal environment

We investigate strategies for simulating open quantum systems coupled to dissipative baths by comparing explicit wave function-based discretization [via multi-layer multi-configuration time-dependent Hartree (ML-MCTDH)] and the implicit density matrix-based master equation method [via tree tensor network hierarchical equations of motion (TTN-HEOM)]. For dissipative baths characterized by exponentially decaying bath correlation functions, the implicit discretization approach of HEOM—rooted in bath correlation function decompositions—proves significantly more efficient than explicit discretization of the bath into discrete harmonic modes. Explicit methods, like ML-MCTDH, require extensive mode discretization to approximate continuum baths, leading to computational bottlenecks. Case studies for two-level systems and a Fenna–Matthews–Olson complex model highlight TTN-HEOM’s superiority in capturing dissipative dynamics with relaxations with a minimal number of auxiliary modes, while the explicit methods are as exact as the HEOM in pure dephasing regimes. This comparison is enabled by the TENSO package, which has both ML-MCTDH and TTN-HEOM implemented using the same computational structure and propagation strategy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Simulating the Formation of Lunar Floor-Fracture Craters Using Elastoviscoplastic Relaxation

Lunar floor-fracture craters formed during the height of mare basalt emplacement. Due to a general temporal and spatial relation with the maria, these craters, numbering some 200, may be diagnostic of the thermal structure of the crust during this time. As the name suggests, these craters exhibit brittle failure, generally limited to the central floor region. That, and a shallower depth than fresh lunar craters, has led to two main theories as to their formation: laccolith emplacement under the crater and viscous relaxation. The implications of each model for the state of the Moon's crust during this time are quite different, so the viability of each model must be checked. Laccolith emplacement has been treated elsewhere. However, previous attempts to study the relaxation of the craters have assumed only a uniform, Newtonian viscous response of the near surface to the topographic driving forces, and simply postulated that the fractures resulted from tensile stresses associated with floor uplift. Here, we use a more sophisticated rheological model that includes not only non-Newtonian viscous behavior (i.e., the viscosity is stress-dependent), but also incorporates elastic behavior and a plastic component to the rheology to directly simulate the formation of the floor fractures. The results of our simulations show that while elastoviscoplastic relaxation is potentially viable for larger floor-fracture craters, it is not viable for craters with diameters < or = 60 km, the size of the majority of floor-fracture craters. We employ the finite element method, a numerical technique well suited for boundary-value problems, via the commercially available MARC software package. To test the viability of topographic relaxation, our goal is to prepare the simulations as to maximize the amount of relaxation. We take advantage of the natural axisymmetry of craters, simulating one radial plane. Initial shapes are based on data for fresh craters from Pike. To simplify implementation, a fourth order polynomial is used for the basin, while a third order inverse function is used for the rim. This form closely approximates the long-wavelength behavior of complex craters, while ignoring higher-frequency topography, save the rim. This approximation is appropriate because crater relaxation is strongly controlled by long-wavelength topography. Loading is accomplished assuming a uniform gravity field (1.62 m/s-square) and a uniform density of 2900 kg/cubic m. The initial stress state is set to be hydrostatic, with an additional pressure term to account for any overlying topography. This additional pressure term is tapered exponentially with depth. While the simulations quickly settle on a preferred stress state, and while the final solution is fairly insensitive to the choice of the e-folding depth of the taper, selecting an e-folding depth close to the diameter of the crater sets the initial stress state near the preferred state. We assume a diuranally averaged surface temperature of -20 C, and allow temperature to increase with depth at a rate of 50 K//km. Assuming a thermal conductivity of 2 W/in/K, this gradient translates to a heat flow of 100mW/square m, an extremely high value for the Moon. Temperature, of course, will not increase without bound. To maximize relaxation, we allow our temperature profile to increase linearly until it reaches the solidus (assumed to be 1200C) at a depth of 24.4 km, at which point it is kept constant. The presence of melt will drop the bulk viscosity; however, we have no rheological control for partial melts. Therefore, we make no attempt to simulate this situation. Elastoviscoplastic rheological model. In general, geologic materials can behave in three main ways: elastically, viscously (via solid-state creep), and brittly (plasticity is a continuum approach to simulate this phenomenon). We combine these three deformation mechanisms in an extended Maxwell solid, where the total strain can be broken down into a simple summation of the elastic, creep, and plastic strains. In relaxation phenomena in general, the system takes advantage of any means possible to eliminate deviatoric stresses by relaxing away the topography. Previous analyses have only modeled the viscous response. Comparatively, the elastic response in our model can augment the relaxation, to a point. This effect decreases as the elastic response becomes stiffer; indeed, in the limit of infinite elastic Young's modulus (and with no plasticity), the solution converges on the purely viscous solution. Igneous rocks common to the lunar near-surface have Young's modulii in the range of 10-100 GPa. To maximize relaxation, we use a Young's modulus of 10 GPa. (There is negligible sensitivity to the other elastic modulus, the Poisson's ratio; we use 0.25.) For the viscous response, we use a flow law for steady-state creep in thoroughly dried Columbia diabase, because the high plagioclase (about 70 vol%) and orthopyroxene (about 17 vol%) content is similar to the composition of the lunar highland crust as described by remote sensing and sample studies: noritic anorthosite. This flow law is highly non-Newtonian, i.e., the viscosity is highly stress dependent. That, and the variability with temperature, stands in strong contrast to previous examinations of lunar floor-fracture crater relaxation. To model discrete, brittle faulting, we assume "Byerlee's rule," a standard geodynamical technique. We implement this "rule" with an-angle of internal friction of about 40 deg, and a higher-than-normal cohesion of about 3.2 MPa (to approximate the breaking of unfractured rock). The actual behavior of geologic materials is more complex than in our rheological model, so the uncertainties in the plasticity do not represent the state-of-the-art error. Additional information is contained in the original.

Dombard, A. J.↗