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At least 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Towards full surface Brillouin zone mapping by coherent multi-photon photoemission

Abstract We report a novel approach for coherent multi-photon photoemission in the entire Brillouin zone with infrared light that is readily implemented in a laboratory setting. We excite a solid state material, Ag(110), with intense femtosecond laser pulses to excite higher-order multi-photon photoemission; angle-resolved electron spectroscopic acquisition records photoemission at large in-plane momenta involving optical transitions from the occupied to unoccupied bands of the sample that otherwise might remain hidden by the photoemission horizon. We propose this as a complementary ultrafast method to time- and angle-resolved two-color, e.g. infrared pump and extreme ultraviolet probe, photoemission spectroscopy, with the advantage of being able to measure and control the coherent electron dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1986

Activity in F stars

Measurements of He I 5876 A and IUE measurements of chromospheric and transition region lines in a large sample of F-type stars are presented. The data show that activity is detectable in nearly all early F-type stars and differs in several of its characteristics from that typically seen in cooler stars with slow rotation and fully developed convective zones. The onset of activity occurs near B-V = 0.28, which corresponds approximately to spectral type F0 and T(eff) = 7300 K. There is no correlation between the level of activity and the abundances of lithium and beryllium in F stars hotter than T(eff) = 6600 K. All but one of the stars in the 6600-7300 K temperature interval are active. The levels of activity in these stars are independent of Rossby number.

Wolff, Sidney C.↗
NASA NTRS2016

Climate-Induced Mortality of Siberian Pine and Fir in the Lake Baikal Watershed, Siberia

Siberian pine (Pinus sibirica) and fir (Abies sibirica) (so called ''dark needle conifers", DNC) showed decreased radial growth increment within the Lake Baikal watershed since the 1980s with increasing mortality recorded since the year 2000. Tree ring width was strongly correlated with vapor pressure deficit, aridity and root zone moisture. Water stress from droughts made trees more susceptible to insect attacks causing mortality in about 10% of DNC stands within the Lake Baikal watershed. Within Siberia DNC mortality increased in the southern part of the DNC range. Biogeographically, tree mortality was located within the DNC - forest-steppes transition. Tree mortality was significantly correlated with drought and soil moisture anomalies. Within the interior of the DNC range mortality occurred within relief features with high water stress risk (i.e., steep convex south facing slopes with shallow well-drained soils). In general, DNC mortality in Siberia was induced by increased aridity and severe drought (inciting factors) in synergy with biotic attacks (contributing factor). In future climate scenarios with predicted increase in aridity DNC could be eliminated from the southern part of its current range and will be replaced by drought-resistant conifers and broadleaf species (e.g., Larix sibirica, Pinus silvestris, and Betula pubescence).

Conifer Mortality↗
NASA NTRS2016

Climate-Induced Mortality of Siberian Pine and Fir in the Lake Baikal Watershed, Siberia

Siberian pine (Pinus sibirica) and fir (Abies sibirica) (so called "dark needle conifers", DNC) showed decreased radial growth increment within the Lake Baikal watershed since the 1980s with increasing mortality recorded since the year 2000. Tree ring width was strongly correlated with vapor pressure deficit, aridity and root zone moisture. Water stress from droughts made trees more susceptible to insect attacks causing mortality in about 10% of DNC stands within the Lake Baikal watershed. Within Siberia DNC mortality increased in the southern part of the DNC range. Biogeographically, tree mortality was located within the DNC - forest-steppes transition. Tree mortality was significantly correlated with drought and soil moisture anomalies. Within the interior of the DNC range mortality occurred within relief features with high water stress risk (i.e., steep convex south facing slopes with shallow well-drained soils). In general, DNC mortality in Siberia was induced by increased aridity and severe drought (inciting factors) in synergy with biotic attacks (contributing factor). In future climate scenarios with predicted increase in aridity DNC could be eliminated from the southern part of its current range and will be replaced by drought-resistant conifers and broadleaf species (e.g., Larix sibirica, Pinus silvestris, and Betula pubescence).

Viacheslav I Kharuk↗
NASA NTRS1999

Application of Spaceborne Scatterometer for Mapping Freeze-Thaw State in Northern Landscapes as a Measure of Ecological and Hydrological Processes

Landscape freeze/thaw transitions coincide with marked shifts in albedo, surface energy and mass exchange, and associated snow dynamics. Monitoring landscape freeze/thaw dynamics would improve our ability to quantify the interannual variability of boreal hydrology and river runoff/flood dynamics. The annual duration of frost-free period also bounds the period of photosynthetic activity in boreal and arctic regions thus affecting the annual carbon budget and the interannual variability of regional carbon fluxes. In this study, we use the NASA scatterometer (NSCAT) to monitor the temporal change in the radar backscatter signature across selected ecoregions of the boreal zone. We have measured vegetation tissue temperatures, soil temperature profiles, and micrometeorological parameters in situ at selected sites along a north-south transect extending across Alaska from Prudhoe Bay to the Kenai Peninsula and in Siberia near the Yenisey River. Data from these stations have been used to quantify the scatterometer's sensitivity to freeze/thaw state under a variety of terrain and landcover conditions. Analysis of the NSCAT temporal response over the 1997 spring thaw cycle shows a 3 to 5 dB change in measured backscatter that is well correlated with the landscape springtime thaw process. Having verified the instrument's capability to monitor freeze/thaw transitions, regional scale mosaicked data are applied to derive temporal series of freeze/thaw transition maps for selected circumpolar high latitude regions. These maps are applied to derive areal extent of frozen and thawed landscape and demonstrate the utility of spaceborne radar for operational monitoring of seasonal freeze-thaw dynamics and associated biophysical processes for the circumpolar high latitudes.

McDonald, Kyle↗
DOE OSTI2022

High resolution ferromagnetic and antiferromagnetic correlations in La 0.7 Ca 0.3 MnO 3

La 0.7 Ca 0.3 MnO 3 (LCMO30) is a perovskite manganite with a phase transition (T C = 238 K) between a paramagnetic insulator and a ferromagnetic metal. We use single-crystal, inelastic neutron scattering to refine previous work on the low energy (ℏω < 10 meV) magnetic excitations. At 300 K the spectrum consists of a diffusive ferromagnetic component at the pseudo-cubic Brillouin zone center coexisting with a quasielastic excitation located at the pseudo-cubic Brillouin zone edge. Both components are anti-correlated with ferromagnetic long-range order, showing weakened intensity at 215 K in the ferromagnetic phase. Polarized neutron scattering shows both features to be purely magnetic in origin. Furthermore, this indicates the simultaneous presence of ferromagnetic and antiferromagnetic correlations (located, respectively, at the zone center and zone edge) in a three-dimensional perovskite, while this coexistence had been previously observed only in a bilayer compound.

36 MATERIALS SCIENCE↗
NASA NTRS1994

ECMWF and SSM/I global surface wind speeds

Monthly mean 2.5 deg x 2.5 deg resolution 10-m height wind speeds from the Special Sensor Microwave/Imager (SSM/I) instrument and the European Centre for Medium-Range Weather Forecasts (ECMWF) forecast-analysis system are compared between 60 deg S and 60 deg N during 1988-91. The SSM/I data were uniformly processed while numerous changes were made to the ECMWF forecast-analysis system. The SSM/I measurements, which were compared with moored-buoy wind observations, were used as a reference dataset to evaluate the influence of the changes made to the ECMWF system upon the ECMWF surface wind speed over the ocean. A demonstrable yearly decrease of the difference between SSM/I and ECMWF wind speeds occurred in the 10 deg S-10 deg N region, including the 5 deg S-5 deg N zone of the Pacific Ocean, where nearly all of the variations occurred in the 160 deg E-160 deg W region. The apparent improvement of the ECMWF wind speed occurred at the same time as the yearly decrease of the equatorial Pacific SSM/I wind speed, which was associated with the natural transition from La Nina to El Nino conditions. In the 10 deg S-10 deg N tropical Atlantic, the ECMWF wind speed had a 4-yr trend, which was not expected nor was it duplicated with the SSM/I data. No yearly trend was found in the difference between SSM/I and ECMWF surface wind speeds in middle latitudes of the Northern and Southern Hemispheres. The magnitude of the differences between SSM/I and ECMWF was 0.4 m/s or 100% larger in the Northern than in the Southern Hemisphere extratropics. In two areas (Arabian Sea and North Atlantic Ocean) where ECMWF and SSM/I wind speeds were compared to ship measurements, the ship data had much better agreement with the ECMWF analyses compared to SSM/I data. In the 10 deg S-10 deg N area the difference between monthly standard deviations of the daily wind speeds dropped significantly from 1988 to 1989 but remained constant at about 30% for the remaining years.

Halpern, David↗
NASA NTRS2002

Detection by Transit Photometry

A periodic sequence of planetary transits provides a valid detection of an orbiting planet and provides the relative size of the planet and its orbital period. Ancillary measurements of the stellar spectrum and the variations of the star's radial velocity or position combined with stellar models allow the absolute size of the planet and its mass to be obtained. The results of this approach have already shown that the planet orbiting HD209458 has only 70% of the mass of Jupiter, but is nearly 50% larger in radius. Based on models of planetary structure, these results imply that the planet must have spent most of its lifetime so close to the star that it has not been able to cool and contract as have the giant planets in our Solar System. Thus its density is much less than Jupiter and Saturn and is actually less than that of water; i.e., about 0.4 gr/cu cm. If more sensitive measurements of the light curve of stars with closely orbiting planets can be made that provide the varying amplitude of the light reflected by the planet at various phases in its orbit, then characteristics of the planetary atmosphere can be obtained. Potentially, these data can identify major molecular species present in the atmosphere and tell us if clouds are present and yield the phase function of the aerosols. Although such detail cannot be obtained for Earth-size planets because their signal amplitudes are too small, it is possible to get data critical to the determination of the structure of extrasolar planetary systems. In particular, the size distributions and their orbital distributions can be measured by the transit photometry missions now in development. The COROT mission should be able to find large terrestrial planets in short-period orbits while the more ambitious Kepler and Eddington missions should be able to detect planets even smaller than the Earth and at orbital distances that place them in the habitable zone of their stars.

Borucki, William J.↗
NASA NTRS1993

ECMWF and SSMI Global Surface Wind Speeds

Monthly mean, 2.5 deg - x 2.5 deg-resolution, 10-m height wind speeds from the Special Sensor Microwave Imager (SSMI) instrument and the European Center for Medium-Range Weather Forecasts (ECMWF) forecast-analysis system are compared between 60 deg S and 60 deg N during 1988-1991. The SSMI data were uniformly processed while numerous changes were made to the ECMWF forecast-analysis system. The SSMI measurements, which were compared with moored-buoy wind observations, were considered to be a reference data set to evaluate the influence of the changes made to the ECMWF system upon the ECMWF surface wind speed over the ocean. A demonstrable yearly decrease of the difference between SSMI and ECMWF wind speeds occurred in the 10 deg S - 10 deg N region, including the 5 deg S - 5 deg N zone of the Pacific Ocean, where nearly all of the variations occurred in the 160 deg E - 160 deg W region. The apparent improvement of the ECMWF wind speed occurred at the same time as the yearly decrease of the equatorial Pacific SSMI wind speed, which was associated with the natural transition from La Nina to El Nino conditions. In the 10 deg S - 10 deg N tropical Atlantic, the ECMWF wind speed had a 4-year trend, which was not expected nor was it duplicated with the SSMI data. No yearly trend was found in the difference between SSMI and ECMWF surface wind speeds in middle latitudes of the northern and southern hemispheres. The magnitude of the differences between SSMI and ECMWF was 0.4 m s^(-1) or 100 percent larger in the northern than in the southern hemisphere extratropics. In two areas (Arabian Sea and North Atlantic Ocean) where ECMWF and SSMI wind speeds were compared to ship measurements, the ship data had much better agreement with the ECMWF analyses compared to SSMI data. In the 10 deg S - 10 deg N area the difference between monthly standard deviations of the daily wind speeds dropped significantly from 1988 to 1989, but remained constant at about 30 percent for the remaining years. y.

Halpern, David↗
NASA NTRSDate not supplied

Heat-death by volcano - how Venus went rogue?

The idea of a habitable Venus epoch has gained traction in recent years via 1-D and 3-D General Circulation Modeling (GCM) efforts [1,2,3]. Although recent work has supported an alternative permanent hot and dry scenario [4]. However, the habitable scenario presents us with a conundrum - how does a terrestrial planet transform from temperate to hot-house? For decades it was proposed that the gradual brightening of the sun was the probable cause [5]. Yet 4 billion years ago Venus was receiving nearly 1.4 times the insolation that Earth receives today, and many studies have put Earth at the inner boundary of the habitable zone today [6]. The newer 3-D GCM efforts have demonstrated that if Venus had an early habitable period, that the cloud-albedo feedback responsible for maintaining temperate surface conditions [7] could still be in operation today. From this perspective increasing insolation through time cannot be an answer to the transition from habitable to hot-house. We propose that the 'Great Climate Transition' (GCT) was trigged by simultaneous large igneous provinces (LIPs) akin to those like the Siberian Traps responsible for the End Permian [8]. We have taken the most up to date LIP database for Earth [9] and characterized their distribution through time as random or nearly random. Next we initiate a large suite of Monte Carlo simulations based on this record and generate the likelihood for simultaneous, or environmentally overlapping events in this hypothetical setup. We find the probability of such events to be quite high, a probable cause for Venus' GCT, and a possible harbinger of things to come for Earth.

Venus↗
DOE OSTI2021

Cascades between Light and Heavy Fermions in the Normal State of Magic-Angle Twisted Bilayer Graphene

We present a framework for understanding the cascade transitions and the Landau level degeneracies of twisted bilayer graphene. The Coulomb interaction projected onto narrow bands causes the charged excitations at an integer filling to disperse, forming new bands. If the excitation moves the filling away from the charge neutrality point, then it has a band minimum at the moiré Brillouin zone center with a small mass that compares well with the experiment; if towards the charge neutrality point, then it has a much larger mass and a higher degeneracy. At a nonzero density away from an integer filling the excitations interact. The system on the small mass side has a large bandwidth and forms a Fermi liquid. On the large mass side the bandwidth is narrow, the compressibility is negative and the Fermi liquid is likely unstable. This explains the observed sawtooth features in compressibility, the Landau fans pointing away from charge neutrality and their degeneracies. The framework sets the stage for superconductivity at lower temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Direct current in a stirred optical lattice

We study how the energy dispersion of bosonic atoms loaded into an optical lattice becomes modified due to periodic circular stirring of the lattice to the second order in the strength of stirring. If the lattice breaks mirror symmetry, the bosonic atoms may acquire a nonzero group velocity at the center of the Brillouin zone and produce a nonzero direct current. Furthermore, this effect is similar to the circular photogalvanic effect in solid-state physics. It can be used to transport neutral bosonic atoms in an optical lattice over a given distance in an arbitrary direction. However, when the drive frequency is detuned to avoid resonant transitions with energy absorption, we argue that the induced current is not persistent, but transient. An experimental study of the relaxation of the induced current can provide insight about equilibrization in driven systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Integrated simulation, machine learning, and experimental approach to characterizing fracture instability in indentation pillar-splitting of materials

Measuring fracture toughness of materials at small scales remains challenging due to limited experimental testing configurations. A recently developed indentation pillar-splitting method has shown promise of improved flexibility in fracture toughness measurements at the microscale, partly due to the occurrence of an unusual fracture instability, i.e., a transition from stable to unstable crack propagation. In spite of growing interest in this method, the underlying mechanism of this phenomenon is yet to be elucidated. Furthermore, we provide a comprehensive description of fracture instability in indentation pillar-splitting by combining in situ experiments with high-fidelity simulations based on cohesive zone and J-integral methods. In addition, a machine-learning-based solution for predicting the critical indentation load of fracture instability is established through Gaussian processes regression for broad use of this method by the community.

36 MATERIALS SCIENCE↗
NASA NTRS1985

The scaling of complex craters

The empirical relation between the transient crater diameter (Dg) and final crater diameter (Dr) of complex craters and basins is estimated using cumulative terrace widths, central uplift diameters, continuous ejecta radii, and transient crater reconstructions determined from lunar and terrestrial impact structures. The ratio Dg/Dr is a power law function of Dr, decreasing uniformly from unity at the diameter of the simple-complex crater morphology transition to about 0.5 for large multiring basins like Imbrium on the moon. The empirical constants in the Dg/Dr relation are interpreted physically to mean that the position of the final rim relative to the transient crater, and hence the extent of collapse, is controlled or greatly influenced by the properties of the zone of dissociated material produced by the impact shock. The continuity of the Dg/Dr relation over the entire spectrum of morphologic types from complex craters to multiring basins implies that the rims of all these structures form in the same tectonic environment despite morphologic differences.

Croft, S. K.↗
NASA NTRS1999

Internal Heterogeneous Processes in Aluminum Combustion

This paper discusses the aluminum particle combustion mechanism which has been expanded by inclusion of gas dissolution processes and ensuing internal phase transformations. This mechanism is proposed based on recent normal and microgravity experiments with particles formed and ignited in a pulsed micro-arc. Recent experimental findings on the three stages observed in Al particle combustion in air and shows the burning particle radiation, trajectory (streak), smoke cloud shapes, and quenched particle interiors are summarized. During stage I, the radiation trace is smooth and the particle flame is spherically symmetric. The temperature measured using a three-color pyrometer is close to 3000 K. Because it exceeds the aluminum boiling point (2730 K), this temperature most likely characterizes the vapor phase flame zone rather than the aluminum surface. The dissolved oxygen content within particles quenched during stage I was below the detection sensitivity (about 1 atomic %) for Wavelength Dispersive Spectroscopy (WDS). After an increase in the radiation intensity (and simultaneous decrease in the measured color temperature from about 3000 to 2800 K) indicative of the transition to stage II combustion, the internal compositions of the quenched particles change. Both oxygen-rich (approx. 10 atomic %) and oxygen-lean (< 1 %) regions are identified within the particles using back-scattered electron imaging and WDS. During stage II, oscillations are observed in particle radiation and the flame and smoke cloud are distorted from their original spherically-symmetric shape. In stage III, particle radiation continues to exhibit oscillations, but its radiation intensity drops and remains at a nearly constant level. The measured temperature decreases to about 2300 K. Also, larger changes in particle velocities are observed, and oxide caps are found on quenched particle surfaces. While these results showed the correlation between the aluminum particle combustion behavior and the evolution of its internal composition, the change from the spherically symmetric to asymmetric flame shape occurring upon the transition from stage I to stage II combustion could not be understood based only on the fact that dissolved oxygen is detected in the particles. The connection between the two phenomena appeared even less significant because in earlier aluminum combustion studies carried in O2/Ar mixtures, flame asymmetry was not observed as opposed to experiments in air or O2/CO mixtures. It has been proposed that the presence of other gases, i.e., hydrogen, or nitrogen causes the change in the combustion regime.

Dreizin, E. L.↗
NASA NTRS2023

In Situ Chemical Reduction Interim Measures Work Plan Hot Spot 3 Mobile Launcher Platform Rehabilitation Sites / Vehicle Assembly Building Area (SWMU 056) Kennedy Space Center, Florida

This document presents the design details of an In Situ Chemical Reduction (ISCR) Interim Measures Work Plan for Hot Spot 3 within Mobile Launcher Platform Rehabilitation Sites/Vehicle Assembly Building Area, Solid Waste Management Unit (SWMU) 056 (SWMU 056), located at the John F. Kennedy Space Center, Florida. The interim measures (IM) treatment zone encompasses an area identified as the High Concentration Plume (HCP), which is defined as the area with chlorinated volatile organic compound (CVOC) groundwater concentrations greater than their respective Natural Attenuation Default Concentration (NADC). The objective of the IM is to remove CVOC mass within the treatment area to levels that facilitate a transition to natural attenuation monitoring. The IM design consists of the selected ISCR amendment, Provect-IR, which is a mixture of solid reagents in a single product that promotes enhanced reductive dechlorination and ISCR. ProvectIR includes natural antimethanogenic compounds; multiple hydrophilic, nutrient-rich organic carbon sources; zero valent iron; chemical oxygen scavengers; and vitamin and mineral sources. The proposed treatment area for this IM encompasses less than 1 acre and includes three vertical treatment intervals to reach the NADC plumes that vary per CVOC and depth: 4 to 10 feet below land surface (bls), 10 to 18 feet bls, and 42 to 52 feet bls. The amendment will be distributed through 16 injection points (IP01 through IP16) using dosing rates ranging from 0.4% to 0.6% of soil mass within the treatment interval and a 15% or 20% slurry strength. Dosage rates and slurry strength are based on groundwater geochemistry, soil characteristics, and contaminant concentrations. To aid in the evaluation of the ISCR IM performance, six performance monitoring wells will be installed following injections and sampled semiannually. CVOC parameters will be sampled until concentrations reduce to below their NADC. Underground Injection Control parameters will be sampled until concentrations decrease to background levels or to levels that meet respective groundwater standards. Sampling frequency will be evaluated annually and modified as needed. The path forward for the ISCR IM implementation includes preparing the IM Implementation Work Plan, ISCR injections, monitoring well installation, performance monitoring, and reporting.

Randall K. Sillan↗
NASA NTRS2023

Components Refurbishment and Chemical Analysis Facility, Hot Spot 1 SWMU #041 Year 3 Annual Performance Monitoring Report Kennedy Space Center, Florida

This Year 3 Annual Performance Monitoring Report (PMR) presents the operations, maintenance, and monitoring activities for the Hydraulic Containment System (HCS) Interim Measure (IM) at the Components Refurbishment and Chemical Analysis (CRCA) facility located at John F. Kennedy Space Center (KSC), Florida. The primary objective of the HCS is to attain hydraulic control of the dissolved-phase chlorinated volatile organic compound (CVOC) plume, with the secondary objective to reduce concentrations of CVOCs in the high-concentration plume to support transition to monitored natural attenuation (MNA). CRCA has been designated Solid Waste Management Unit 041 under the KSC Resource Conservation and Recovery Act Corrective Action Program. The timeframe for activities documented in this Year 3 PMR extends from September 2021 through October 2022. Baseline sampling activities were completed in June 2019, and full-scale startup of the HCS IM was completed in July-August 2019. The operational runtime of the HCS for the Year 3 reporting period was approximately 91%, with the majority of downtime attributed to system maintenance and repair. This is generally consistent with Year 1 and Year 2 runtimes of 85% and 92%, respectively. To help reduce downtime, an anti-scaling amendment, Redux 390, has been used to reduce scaling and help maintain system design parameters. Over nine million gallons of groundwater were treated during Year 3 of HCS operations, and concentrations of the site’s contaminants of concern (trans-1,2-dichloroethene and vinyl chloride) have been reduced by over 97%. This PMR describes the activities that were performed during Year 3 to operate and monitor the HCS IM, which includes three extraction wells, seven injection wells, and conveyance piping to a modular structure containing the control panel and an air stripper. Influent and effluent sampling results from the air stripper show that the system is operating as designed and is reducing concentrations of contaminants of concern to below detection limits. In addition to HCS operation, this PMR also discusses performance monitoring that has been implemented to assess progress of the HCS IM and overall plume conditions through scheduled groundwater (quarterly and semi-annual) and sub-slab soil gas (quarterly) sampling and analysis. Two ambient air samples were also collected on a quarterly basis in the vicinity of the modular structure and the paved driveway east of the Solvent Reclamation Area during routine operation and maintenance (O&M) activities to ensure safe breathing zone air quality for on-site personnel. All sub-slab soil gas and ambient air sampling conducted during the Year 3 operational period showed results below applicable regulatory air screening limits. Predictions made during the Year 2 groundwater model updates were in close correlation to post Year 3 plume conditions. Therefore, it can be assumed that the projected path remains valid for transition to MNA in one to two years of continuous HCS operation. The contents of this Year 3 PMR were presented during the February 2023 KSC Remediation Team meeting, where Team consensus was reached on several items including continued O&M of the HCS, and continued monitoring of groundwater, ambient air, and sub-slab soil gas. Replacement of MW0019 and VMP04 was also recommended, as well as additional direct-push technology sampling to further delineate the downgradient plume and confirm overall site-wide low-concentration plume boundaries. Sampling for per- and polyfluoroalkyl substances at CRCA is ongoing and will be submitted under separate cover.

K. Alex Murphy↗
DOE OSTI2025

Theoretical Investigations of Anharmonic Effects and Phonon Transport in the Cubic Phase of Crystalline Perovskite CsPbCl 3

The role of anharmonic effects on lattice dynamics and thermal transport has been investigated in the cubic phase of the CsPbCl 3 perovskite. Limitations of the harmonic approximation, which lead to phonon instabilities in the Brillouin zone, were addressed based on self-consistent phonon theory in combination with first-principles calculations and by incorporation of frequency renormalization effects from bubble and loop diagrams. This theoretical approach demonstrates significant improvements compared to results obtained using a self-consistent phonon dynamic matrix. Both the cubic-to-tetragonal phase transition temperature as well as the predicted lattice thermal conductivity values show good agreement with selected sets of available experimental data. In conclusion, the accuracy of the predicted thermal conductivity data is also tested against systems significantly larger than those allowed by quantum calculations, by using molecular dynamic simulations with machine-learning force fields.

Lattices↗