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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Contaminant Migration Modeling to Support the In Situ Decommissioning of Hardened Nuclear Facilities - 20215

The decommissioning of hardened nuclear facilities provides a unique challenge in balancing current worker dose with exposure to future receptors and media. In situ decommissioning (ISD) is a cost-effective and safe option for the closure of such facilities but requires a detailed understanding of the threat that radioactive and hazardous constituents remaining in the facilities pose to groundwater and surrounding surface water. The Savannah River Site (SRS) extensively employs contaminant migration models within the decommissioning process to develop site-specific removal, grouting, and monitoring strategies in support of safe and effective final end states of nuclear facilities. This work discusses the use of contaminant migration modeling in the ISD process at SRS, including specific examples from the closure of P-Reactor and R-Reactor, Building 235-F, F-Canyon and F/H Laboratory Complex. Migration models developed during the closure of P-Reactor and R-Reactor were divided into four source areas: the reactor vessel, the process area, the disassembly basin, and the purification wing. Each source area was assigned a specific inventory and migration pathway and was then subject to varying hypothetical removal, capping, and grouting schemes. Modeling indicated that groundwater Maximum Concentration Limits (MCLs) might be exceeded if no action was taken for eleven and ten constituents of concern (COCs) at P-Reactor and R-Reactor, respectively. These exceedances could occur in as few as 200 to 500 years. Alternatively, the migration modeling demonstrated that the selected ISD actions reduced contaminant mobility which allowed for significant radioactive decay and resulted in fewer predicted exceedances of groundwater MCLs (five COCs for P-Reactor; eight COCs for R-Reactor). In response to the modeling results for P-Reactor and R-Reactor, effectiveness monitoring programs were developed to target contaminants, specific to each reactor, that may migrate to groundwater. Contaminant migration modeling also revealed that roof collapse was a large factor in the release of COCs to the environment, giving rise to roof improvements, and an inspection and vegetation control program to ensure roof stability over time. Contaminant migration modeling is also aiding in the closure planning for hardened facilities in F Area. Building 235-F housed the Actinide Billet Line, which produced Np-237 billets for irradiation in SRS reactors, and the Plutonium Fuel Form (PuFF) facility that produced Pu-238 heat sources for the space program. As a result of these missions, areas within Building 235-F contain considerable residual amounts of both Pu-238 and Np-237. Contaminant migration modeling of Building 235-F was originally performed in 2012 to identify the feasibility of ISD and the amount of radioactive material removal required to prevent the exceedance of groundwater MCLs. The original model indicated that a 60% reduction in the PuFF facility Pu-238 inventory could keep groundwater concentrations below standards, while Np-237 did not pose a threat to groundwater. However, updates to the model with an emphasis on source impact pathways revealed that, due to the orientation of the source areas relative to groundwater flow, no amount of reasonable removal of Pu-238 would keep groundwater concentrations below MCLs and that Np-237 could be a large contributor to localized MCL exceedances. With this insight, the refined 2019 model is being used to assist in the development of grouting plans specific to each facility source area, where bentonite may be utilized to slow the migration of Pu-238 and its daughter products from the PuFF facility and a reducing grout may decrease Np-237 transport by ensuring the nuclide remains in the less mobile +IV oxidation state. The beginning phases of contaminant migration modeling are underway for F-Canyon and associated facilities using lessons learned from the Reactors and Building 235-F. A contaminant migration pathway, similar to the pathway used for the reactor vessels, is being developed for the hot and warm canyons. The F-Canyon inventories are being spatially refined to identify specific and localized source zones, comparable to Building 235-F, that may impact groundwater. Contaminant migration modeling provides vital input within the ISD process, from facility investigation to post closure effectiveness monitoring, making it a valuable tool in the development of safe and effective end states for hardened nuclear facilities at SRS. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1978

Ionospheric scintillations associated with equatorial E-region

Amplitude scintillations at 40, 140, and 360 MHz recorded at an equatorial station Ootacamund (dip 4 deg N) during the ATS-6 phase II and the ionograms at a nearby station Kodaikanal (dip 3.5 deg N) are examined for the scintillation activity. Various sporadic E events, but not the Es-q, are associated with intense daytime scintillations. There are no scintillations at times of normal E-layer or cusp type of Es. Scintillations are also present at times of night Es.

Chandra, H.↗
DOE OSTI2023

Standard Model in conformal geometry: Local vs gauged scale invariance

Here, we discuss comparatively local versus gauged Weyl symmetry beyond Standard Model (SM) and Einstein gravity and their geometric interpretation. The SM and Einstein gravity admit a natural embedding in Weyl integrable geometry which is a special limit of Weyl conformal (non-metric) geometry. The theory has a local Weyl scale symmetry but no associated gauge boson. Unlike previous models with such symmetry, this embedding is truly minimal i.e. with no additional fields beyond SM and underlying geometry. This theory is compared to a similar minimal embedding of SM and Einstein gravity in Weyl conformal geometry (SMW) which has a full gauged scale invariance, with an associated Weyl gauge boson. At large field values, both theories give realistic, Starobinsky–Higgs like inflation. The broken phase of the current model is the decoupling limit of the massive Weyl gauge boson of the broken phase of SMW, while the local scale symmetry of the current model is part of the larger gauged scale symmetry of SMW. Hence, the current theory has a gauge embedding in SMW. Unlike in the SMW, we note that in models with local scale symmetry the associated current is trivial, which is a concern for the physical meaning of this symmetry. Therefore, the SMW is a more fundamental UV completion of SM in a full gauge theory of scale invariance that generates Einstein gravity in the (spontaneously) broken phase, as an effective theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2005

Thermal Imaging of Earth for Accurate Pointing of Deep-Space Antennas

A report discusses a proposal to use thermal (long-wavelength infrared) images of the Earth, as seen from spacecraft at interplanetary distances, for pointing antennas and telescopes toward the Earth for Ka-band and optical communications. The purpose is to overcome two limitations of using visible images: (1) at large Earth phase angles, the light from the Earth is too faint; and (2) performance is degraded by large albedo variations associated with weather changes. In particular, it is proposed to use images in the wavelength band of 8 to 13 m, wherein the appearance of the Earth is substantially independent of the Earth phase angle and emissivity variations are small. The report addresses tracking requirements for optical and Ka-band communications, selection of the wavelength band, available signal level versus phase angle, background noise, and signal-to-noise ratio. Tracking errors are estimated for several conceptual systems employing currently available infrared image sensors. It is found that at Mars range, it should be possible to locate the centroid of the Earth image within a noise equivalent angle (a random angular error) between 10 and 150 nanoradians at a bias error of no more than 80 nanoradians

Ortiz, Gerardo↗
DOE OSTI2021

Modeling Volatility-Based Aerosol Phase State Predictions in the Amazon Rainforest

Organic aerosol (OA) is a complex matrix of various constituents—fresh (primary organic aerosols—POA) and aged via oxidation (secondary organic aerosols—SOA), generated from biogenic, anthropogenic, and biomass burning sources. The viscosity of OA can be critical in influencing new particle formation, reactive uptake processes that impact evaporation-growth kinetics, and the lifetime of particles in the atmosphere. We report this work utilizes a well-defined relationship between volatility and viscosity for pure compounds, which we incorporated within the Weather Research and Forecasting Model coupled to chemistry (WRF-Chem) to simulate the phase state and viscosity of bulk OA during the dry-to-wet transition season (September–October) in the Amazon rainforest during 2014. Our simulations indicate spatial and temporal heterogeneity in aerosol phase state often not captured by global-scale models. We show the strong role of water associated with organic aerosol ($w_s$) as the dominant factor that can be used to quantitatively estimate OA viscosity. Analysis of WRF-Chem simulations across the entire atmospheric column indicates a strong inverse log-linear relationship between $w_s$ and OA viscosity with a correlation coefficient approaching 1, in the background and biomass burning-influenced conditions. At high altitudes where relative humidity (RH) and temperatures are low, our simulations indicate that OA exists in a semisolid-/solid-like phase state, consistent with previous studies. OA hygroscopicity is strongly correlated (ca. –0.8) with OA viscosity at RH ca. 30–50%, but this RH range is found mostly at low OA concentrations and the middle troposphere (ca. 6–10 km altitudes) in our simulated domain. OA hygroscopicity is uncorrelated with viscosity at higher-RH (near surface) and lower-RH (upper troposphere) regimes. At the urban site near surface, where day–night differences in RH are significant, RH is found to drive the phase state. At the background forested site near surface, where day–night RH differences are small, biomass burning-influenced OA is semisolid and a significant OA associated with background conditions is liquid-like. Simulations indicate a long tail of OA viscosity frequency distributions extending in the semisolid/solid regimes over background biogenic-influenced conditions due to the role of low-volatility OA components such as monoterpene oxidation products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

Solar Effects on Climate and the Maunder Minimum: Minimum Certainty

The current state of our understanding of solar effects on climate is reviewed. As an example of the relevant issues, the climate during the Maunder Minimum is compared with current conditions in GCM simulations that include a full stratosphere and parameterized ozone response to solar spectral irradiance variability and trace gas changes. The GISS Global Climate/Middle Atmosphere Model coupled to a q-flux/mixed layer model is used for the simulations, which begin in 1500 and extend to the present. Experiments were made to investigate the effect of total versus spectrally-varying solar irradiance changes; spectrally-varying solar irradiance changes on the stratospheric ozone/climate response with both pre-industrial and present trace gases; and the impact on climate and stratospheric ozone of the preindustrial trace gases and aerosols by themselves. The results showed that: (1) the Maunder Minimum cooling relative to today was primarily associated with reduced anthropogenic radiative forcing, although the solar reduction added 40% to the overall cooling. There is no obvious distinguishing surface climate pattern between the two forcings. (2)The global and tropical response was greater than 1 C, in a model with a sensitivity of 1.2 C per W m-2. To reproduce recent low-end estimates would require a sensitivity 1/4 as large. (3) The global surface temperature change was similar when using the total and spectral irradiance prescriptions, although the tropical response was somewhat greater with the former, and the stratospheric response greater with the latter. (4) Most experiments produce a relative negative phase of the NAO/AO during the Maunder Minimum, with both solar and anthropogenic forcing equally capable, associated with the tropical cooling and relative poleward EP flux refraction. (5) A full stratosphere appeared to be necessary for the negative AO/NAO phase, as was the case with this model for global warming experiments, unless the cooling was very large, while the ozone response played a minor role and did not influence surface temperature significantly. (6) Stratospheric ozone was most affected by the difference between present day and preindustrial atmospheric composition and chemistry, with increases in the upper and lower stratosphere during the Maunder Minimum. While the estimated UV reduction led to ozone decreases, this was generally less important than the anthropogenic effect except in the upper middle stratosphere, as judged by two different ozone photochemistry schemes. (7) The effect of the reduced solar irradiance on stratospheric ozone and on climate was similar in Maunder Minimum and current atmospheric conditions.

Rind, David↗
NASA NTRS2002

Morphological Evolution and Weak Interface Development within CVD-Zirconia Coating Deposited on Hi-Nicalon Fiber

The phase contents and morphology of a ZrO2 fiber coating deposited at 1050 C on Hi-Nicalon(Tm) by chemical vapor deposition were examined as a function of deposition time from 5 to 120 min. The morphological evolution in the ZrO2 coating was correlated to the development of delamination within the ZrO2 coating. The delamination appears to occur as a result of: (1) continuous formation of tetragonal ZrO2 nuclei on the deposition surface; (2) martensitic transformation of the tetragonal phase to a monoclinic phase upon reaching a critical grain size; and (3) development of significant compressive hoop stresses due to the volume dilation associated with the transformation. Our observations suggest that it will be of critical importance to further understand and eventually control the nucleation and grain growth behavior of CVD ZrO2 and its phase transformation behavior for its potential applications for composites.

Li, Hao↗
NASA NTRS2009

UAVSAR Phased Array Aperture

This paper describes the development of a patch antenna array for an L-band repeat-pass interferometric synthetic aperture radar (InSAR) instrument that is to be flown on an unmanned aerial vehicle (UAV). The antenna operates at a center frequency of 1.2575 GHz and with a bandwidth of 80 MHz, consistent with a number of radar instruments that JPL has previously flown. The antenna is designed to radiate orthogonal linear polarizations in order to facilitate fully-polarimetric measurements. Beam-pointing requirements for repeat-pass SAR interferometry necessitate electronic scanning in azimuth over a range of -20degrees in order to compensate for aircraft yaw. Beam-steering is accomplished by transmit/receive (T/R) modules and a beamforming network implemented in a stripline circuit board. This paper, while providing an overview of phased array architecture, focuses on the electromagnetic design of the antenna tiles and associated interconnects. An important aspect of the design of this antenna is that it has an amplitude taper of 10dB in the elevation direction. This is to reduce multipath reflections from the wing that would otherwise be detrimental to interferometric radar measurements. This taper is provided by coupling networks in the interconnect circuits as opposed to attenuating the output of the T/R modules. Details are given of material choices and fabrication techniques that meet the demanding environmental conditions that the antenna must operate in. Predicted array performance is reported in terms of co-polarized and crosspolarized far-field antenna patterns, and also in terms of active reflection coefficient.

Unmanned Aerial Vehicle (UAV)↗
DOE OSTI2024

Reversible Phasonic Control of a Quantum Phase Transition in a Quasicrystal

Periodic driving can tune the quasistatic properties of quantum matter. A well-known example is the dynamical modification of tunneling by an oscillating electric field. Here we show experimentally that driving the phasonic degree of freedom of a cold-atom quasicrystal can continuously tune the effective quasidisorder strength, reversibly toggling a localization-delocalization quantum phase transition. Measurements agree with fit-parameter-free theoretical predictions, and illuminate a fundamental connection between Aubry-André localization in one dimension and dynamic localization in the associated two-dimensional Harper-Hofstadter model. These results open up new experimental possibilities for dynamical coherent control of quantum phase transitions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1995

A deep PSPC obervation of the Cyg OB2 association

The Cyg OB2 Association contains six of the fifteen most luminous stars in the Galaxy as well as the most luminous and most heavily reddened Galactic star, Cyg OB2 #12. In addition, the association contains a number of Wolf-Rayet stars, at least one early-type binary (Cyg OB2 #5), and a trapezium-like system (Cyg OB2 #8). Though not physically associated with the association, the X-ray source Cyg X-3 lies within a half degree of the center of the association. The association is a known source of X-rays. The X-ray emission from this region includes a contribution from Cyg X-3, as well as coronal emission from OB stars and hot diffuse gas. The region was extensively sampled by the HEAO-2 IPC (136 ks, which includes a single pointing of 57 ks on the central region of the association). A 3.6 ks PSPC observation of this region was obtained in the AO1 pointing phase. In addition, the four brightest OB stars (Cyg OB2 #5, #8A, #9, and #12) have been extensively monitored with the VLA. These stars show evidence of strong radio variability, and nonthermal radio emission characteristics. Several of these radio observations were taken within about a month of an IPC observation, and the two PSPC observations. We obtained a 19.5 ks exposure of the Cyg OB2 Association using the ROSAT PSPC instrument. Scientific tasks included: (1) extracting the PSPC spectral distributions of the brightest OB stars; (2) comparing the 19.5 ks spectral data with the 3.6 ks spectral data; (3) investigating the long term X-ray variability (15 years); and (4) comparing the X-ray and radio variability.

Waldron, Wayne↗
DOE OSTI2023

Safety-Related Instrumentation and Control Pilot Upgrade: Conceptual - Detailed Design Phase Report and Lessons Learned

Historically, regulatory barriers have precluded nuclear plant safety-related (SR) Instrumentation and Control (I&C) system modernizations. These barriers have been largely addressed by industry and United States Nuclear Regulatory Commission (NRC) efforts, including development of the License Amendment Request (LAR) Alternate Review (AR) process for digital I&C upgrades. The U.S. Department of Energy (DOE) and the Idaho National Laboratory (INL) are supporting a SR I&C pilot upgrade at the Limerick Generating Station (LGS) to demonstrate this process and capturing associated lessons learned for the benefit of industry. In 2021, a paper summarizing lessons learned as captured in INL/EXT-20-59809, Safety Related Instrumentation & Control Pilot Upgrade Initial Scoping Phase Implementation Report and Lessons Learned was presented at the 12th NPIC & HMIT conference. It is recommended that readers of this paper review reference 1 or the associated Nuclear Journal paper for context. This paper summarizes activities performed and lessons learned for the conceptual design phase and portions of the detailed design phase as captured in INL/RPT-23-XXXX, “Safety-Related Instrumentation and Control Pilot Upgrade: Conceptual - Detailed Design Phase Report and Lessons Learned.” The portions of the effort covered by reference 2 include conceptual design phase activities from December 2020, through completion in November 2021, and detailed design activities through September 2022. These efforts and associated detailed documentation in reference 3 are intended to support similar industry upgrades as a foundation stone for a Digital Transformation that will improve plant safety, reliability, and operational performance while lowering plant total cost of ownership.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1990

Multiple-wavelength analysis of energy release during a solar flare - Thermal and nonthermal electron populations

Collaborative solar investigations by Tufts University and the Observatoire de Paris have resulted in simultaneous radio observations with the Very Large Array (VLA) and the Nancay Radioheliograph (NR), comparisons of this radio data with X-ray observations, and theoretical interpretations of the dominant radiation mechanisms during a weak impulsive solar flare observed on May 28, 1988. The VLA has mapped the flaring structures at time intervals of 3.3 s, showing that the preflash and flash-phase components of the impulsive emission originate in spatially separated sources. The 20.7 cm preflash source is ascribed to thermal gyroresonance emission from coronal loops with typical magnetic field strengths of up to 270 G; this emission is associated with heating and exhibits no detectable hard X-ray radiation above 30 keV. The flash-phase 20.7 cm source and the hard X-ray emission are attributed to nonthermal electrons in the coronal and chromospheric portions of a magnetic loop. The combination of imaging observations at 20.7 and 91.6 cm excludes emission from a confined hot plasma during the flash phase.

Willson, Robert F.↗
NASA NTRS2007

Formation of CaS-MgS in Enstatite Chondrites and Achondrites as a Function of Redox Conditions and Temperature: Constraints on Their Evolution in a Planetesimal and in a Proto-planet

The cubic monosulfide series with the general formula (Mg,Mn,Ca,Fe)S are common phases in the enstatite chondrite (EH) and aubrite meteorite groups. In the Earth s mantle, sulfide minerals are associated with peridotites and eclogites. Study of these sulfide mineral systems is of interest for the mineralogy and petrology of planetary mantles. For example, MgS could occur in the primitive Earth and because it remains a low density phase compared to metal, would stay a separate phase during the core formation process, and thus not segregate to the core. (Mg,Ca,Mn,Fe)S sulphides might thus be important phases even in planetary differentiation processes. The importance of such minerals, and their formation, composition and textural relationships for understanding the genesis of enstatite chondrites and aubrites, has long been recognized. The main objective of this experimental study is to understand the formation and evolution of (Mg,Ca,Mn,Fe)S sulphides, particularly the oldhamite CaS and ningerite MgS, with pressure, temperature but also with redox conditions because EH and aubrites are meteorites that formed under reduced conditions. Piston-cylinder (PC) and multi-anvil (MA) experiments at high pressure (HP) and high temperature (HT) have been performed in order to simulate the evolution of these phases in a small planetary body from a planetesimal (with PC experiments) up to a proto-planet (with MA experiments).

Malavergne, Valerie↗
DOE OSTI2020

Theoretical investigation of charge density wave instability in CuS 2

The existence of a charge density wave (CDW) in transition-metal dichalcogenide (TMDC) CuS 2 has remained undetermined since its first experimental synthesis nearly 50 years ago. Despite conflicting experimental literature regarding its low-temperature structure, there exists no theoretical investigation of the phonon properties and lattice stability of this material. By studying the first-principles electronic structure and phonon properties of CuS 2 at various electronic temperatures, we identify temperature-sensitive soft phonon modes which unveil a previously unreported Kohn anomaly at approximately 100 K. Variation of the electronic temperature shows the presence of two distinct phases, characterized at low electronic temperature by a 2 × 2 × 2 periodic charge modulation associated with the motion of the S 2 dimers. We find this is driven by a slight orbital occupation imbalance of the copper d and sulfur p orbitals, reminiscent of the Jahn-Teller effect in finite systems. Investigation of the Fermi surface presents a potential Fermi surface nesting vector related to the location of the Kohn anomaly and observed band splittings in the unfolded band structure. The combination of these results suggests a strong possibility of CDW order in CuS 2 . Further study of CuS 2 in monolayer form finds no evidence of a CDW phase, as the identified bulk periodic distortions cannot be realized in two dimensions. This behavior sets this material apart from other transition-metal dichalcogenide materials, which exhibit a charge density wave phase down to the two-dimensional limit. As CDW in TMDC materials is considered to compete with superconductivity, the lack of a CDW in monolayer CuS 2 suggests the possibility of enhanced superconductivity relative to other transition-metal dichalcogenides. Altogether, our work identifies CuS 2 as a previously unrealized candidate to study the interplay of superconductivity, CDW order, and dimensionality.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Evolution of magnetic flux ropes associated with flux transfer events and interplanetary magnetic clouds

Spacecraft observations suggest that flux transfer events and interplanetary magnetic clouds may be associated with magnetic flux ropes which are magnetic flux tubes containing helical magnetic field lines. In the magnetic flux ropes, the azimuthal magnetic field is superposed on the axial field. The time evolution of a localized magnetic flux rope is studied. A two-dimensional compressible MHD simulation code with a cylindrical symmetry is developed to study the wave modes associated with the evolution of flux ropes. It is found that in the initial phase both the fast magnetosonic wave and the Alfven wave are developed in the flux rope. After this initial phase, the Alfven wave becomes the dominant wave mode for the evolution of the magnetic flux rope and the radial expansion velocity of the flux rope is found to be negligible. Numerical results further show that even for a large initial azimuthal component of the magnetic field, the propagation velocity along the axial direction of the flux rope remains the Alfven velocity. It is also found that the localized magnetic flux rope tends to evolve into two separate magnetic ropes propagating in opposite directions. The simulation results are used to study the evolution of magnetic flux ropes associated with flux transfer events observed at the earth's dayside magnetopause and magnetic clouds in the interplanetary space.

Wei, C. Q.↗
DOE OSTI2021

Toward nonthermal control of excited quantum materials: framework and investigations by ultrafast electron scattering and imaging

Quantum material systems upon applying ultrashort laser pulses provide a rich platform to access excited material phases and their transformations that are not entirely like their equilibrium counterparts. The addressability and potential controls of metastable or long-trapped out-of-equilibrium phases have motivated interests both for the purposes of understanding the nonequilibrium physics and advancing the quantum technologies. Thus far, the dynamical spectroscopic probes eminently focus on microscopic electronic and phonon responses. For characterizing the long-range dynamics, such as order parameter fields and fluctuation effects, the ultrafast scattering probes offer direct sensitivity. Bridging the connections between the microscopic dynamics and macroscopic responses is central toward establishing the nonequilibrium physics behind the light-induced phases. Here, we present a path toward such understanding by cross-examining the structure factors associated with different dynamical states obtained from ultrafast electron scattering, imaging, and modeling. We give the basic theoretical framework on describing the non-equilibrium scattering problems and briefly describe how such framework relates to the out-of-equilibrium phenomena. We give effective models outlining the emergences of nonthermal critical points, hidden phases, and non-equilibrium relaxational responses from vacuum-suspended rare-earth tritellurides, tantalum disulfides thin films, and vanadium dioxide nanocrystalline materials upon light excitations.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1973

Structure of proton centers and associated nonthermal bursts at microwave frequencies

A very broad band of electromagnetic radiation is emitted during solar flares, especially at the explosive phase. The existence of a large variety of plasmas with various densities and a wide range of temperatures or energies is proposed as the initiating agent. The manner in which the plasmas are heated and accelerated to subrelativistic and relativistic energies is discussed. Observational evidence on the characteristics of active regions which produced proton flares and on the structure of the associated nonthermal microwave bursts of the sun is presented. The behavior of subrelativistic electrons on the sun is described.

Enome, S.↗
DOE OSTI2020

First-principles study of the low-temperature charge density wave phase in the quasi-one-dimensional Weyl chiral compound ( TaSe 4 ) 2 I

Using ab initio density functional theory, we study herein the lattice phase transition of quasi-one-dimensional (TaSe 4 ) 2 I. In the undistorted state, the strongly anisotropic semimetal band structure presents two nonequivalent Weyl points. In previous efforts, two possible Ta-tetramerization patterns were proposed to be associated with the low-temperature structure. Our phonon calculations indicate that the orthorhombic F222 CDW-I phase is the most likely ground state for this quasi-one-dimensional system. In addition, the monoclinic C2 CDW-II phase may also be stable according to the phonon dispersion spectrum. Since these two phases have very similar energies in our density functional theory calculations, both these Ta-tetramerization distortions likely compete or coexist at low temperatures. The semimetal-to-insulator transition is induced by a Fermi-surface-driven instability that supports the Peierls scenario, which affects the Weyl physics developed above T CDW . Furthermore, the spin-orbit coupling generates Rashba-like band splittings in the insulating charge density wave phases.

36 MATERIALS SCIENCE↗