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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Unique methionine-aromatic interactions govern the calmodulin redox sensor

Highlights: • Calmodulin’s open and closed states are stabilized by unique, redox sensitive methionine-aromatic interactions. • Methionine-aromatic interactions govern key conformational transitions in calmodulin through coupling with EF hand motion. • Methionine oxidation likely tunes target specificity by altering the strength of key methionine-aromatic interactions. Calmodulin contains multiple redox sensitive methionines whose oxidation alters the regulation of numerous targets. Molecular dynamics simulations were used to define the molecular principles that govern how calmodulin is structurally poised to detect and respond to methionine oxidation. We found that calmodulin's open and closed states were preferentially stabilized by unique, redox sensitive, methionine-aromatic interactions. Key methionine-aromatic interactions were coupled to reorientation of EF hand helices. Methionine to glutamine substitutions designed to mimic methionine oxidation strongly altered conformational transitions by modulating the strength of methionine-aromatic interactions. Together, these results suggest a broadly applicable redox sensing mechanism though which methionine oxidation by cellular oxidants alters the strength of methionine-aromatic interactions critical for functional protein dynamics.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

The influence of mechanical constraints introduced by β annealed microstructures on the yield strength and ductility of Ti-6Al-4V

Discussed is a computational study of the influence of the microstructure’s geometric morphology on the yield strength and ductility of Ti-6Al-4V. Uniaxial tension tests were conducted on physical specimens to determine the macroscopic yield strength and ductility of two microstructural variations (mill annealed and β annealed) to establish comparisons of macroscopic properties. A multi-experimental approach was utilized to gather two dimensional and three dimensional data, which were used to inform the construction of representative β annealed polycrystals. A highly parallelized crystal plasticity finite element framework was employed to model the deformation response of the generated polycrystals subjected to uniaxial tension. To gauge the macroscopic response’s sensitivity to the morphology of the geometry, the key geometrical features - namely the number of high temperature β phase grains, α phase colonies, and size of remnant secondary β phase lamellae - were altered systematically in a suite of simulations. Both single phase and dual phase aggregates were studied. Presented are the calculated yield strengths and ductilities, and the resulting trends as functions of geometric parameters are examined in light of the heterogeneity in deformation at the crystal scale.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Highly efficient and selective adsorption of In{sup 3+} on pristine Zn/Al layered double hydroxide (Zn/Al-LDH) from aqueous solutions

A pristine Zn/Al-layered double hydroxide (Zn/Al-LDH) showed excellent adsorption ability and selectivity towards In{sup 3+} ions from aqueous solutions. The adsorption behaviour as a function of the contact time, solution pH, ionic strength, and amount of adsorbent under ambient conditions revealed a strong dependency on the pH and ionic strength over In{sup 3+} intake. The structure and properties of Zn/Al-LDH and In{sup 3+} adsorbed Zn/Al-LDH (In–Zn/Al-LDH) were examined carefully by X-ray diffraction, Fourier transform infrared spectroscopy, N{sub 2}-sorption/desorption, UV–vis spectroscopy, and X-ray photoelectron spectroscopy. The adsorbent had a sufficient number of active sites that were responsible for the In{sup 3+} adsorption and quite stable even after the adsorption process. The selective adsorption of In{sup 3+} on Zn/Al-LDH was also observed even from a mixture containing competing ions, such as Mn{sup 2+}, Co{sup 2+}, Ni{sup 2+}, Cd{sup 2+}, Pb{sup 2+}, and Cu{sup 2+}. The adsorption experiments showed that Zn/Al-LDH is a promising material for the pre-concentration and selective removal of In{sup 3+} from large volumes of aqueous solutions. - Highlights: • A pristine Zn/Al-layered double hydroxide showed good selectivity for In{sup 3+} ions. • The material exhibited a maximum In{sup 3+} intake of 205 mg g{sup −1} at pH 6. • The materials showed good affinity of In{sup 3+} over Cu{sup 2+} and Pb{sup 2+} from ion mixtures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Growth, structural, optical, thermal and mechanical properties of cytosinium hydrogen selenite: A novel nonlinear optical single crystal

Highlights: • Growth of bulk single crystals of cytosinium hydrogen selenite (CHS) is reported. • Dielectric constant of CHS is measured as a function of Frequency and temperature. • Lower cut off value of UV–vis-NIR spectrum of CHS crystal is observed at 210 nm. • Meyer’s index value of CHS crystal calculated identifies it as a soft material. • Powder SHG efficiency of CHS is about 1.5 times that of KDP crystal. - Abstract: A novel nonlinear optical single crystal of cytosinium hydrogen selenite was grown from aqueous solution of cytosinium hydrogen selenite by slow solvent evaporation method at room temperature. The structural properties of grown crystal have been studied by single crystal and powder X-ray diffraction analysis. Presence of various functional groups was identified from Fourier transform infrared spectroscopy. The optical transmittance and absorbance spectra were recorded by UV–vis-NIR spectrometer and the grown crystal possesses good transparency in the entire visible region. The dielectric constant and dielectric loss of the crystal were calculated as a function of frequency at different temperatures. The mechanical strength of the cytosinium hydrogen selenite crystal was estimated using Vicker’s microhardness tester. Etch patterns of the cytosinium hydrogen selenite crystal were obtained using distilled water as etchant for different etching time. Second harmonic generation efficiency tested using Nd:YAG laser is about 1.5 times that of KDP.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Generation and characterization of magnetized electron beam from a DC high voltage photogun for electron beam cooling application

One of the most challenging requirements for the proposed Electron-Ion Collider is the strong cooling of the proton beam, which is key to achieving the collider’s desired luminosity of order 10 33 -10 34 cm -2 s -1 . Magnetized bunched-beam electron cooling could be a means to achieve the required high luminosity, where strong cooling is accomplished inside a cooling solenoid where the ions co-propagate with an electron beam generated from a source immersed in a magnetic field. To increase the cooling efficiency, a bunched electron beam with high bunch charge and high repetition rate is required. This work describes the production and characterization of magnetized electron beam using a compact 300 kV DC high voltage photogun and bi-alkali antimonide photocathode. Beam magnetization was studied using a diagnostic beamline that includes viewer screens for measuring the shearing angle of the electron beamlet passing through a narrow upstream slit. Simulations and corresponding measurements of beam magnetization are presented as a function of laser spot size and magnetic field strength. Correlated beam emittance with magnetic field (0–0.15 T) at the photocathode was measured for various laser spot sizes. Measurements of photocathode lifetime were carried out at different magnetized electron beam currents up to 28 mA, and bunch charge up to 0.7 nC (not simultaneously).

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Vortex nucleation in a dissipative variant of the nonlinear Schrödinger equation under rotation

In this work, we motivate and explore the dynamics of a dissipative variant of the nonlinear Schrödinger equation under the impact of external rotation. As in the well established Hamiltonian case, the rotation gives rise to the formation of vortices. We show, however, that the most unstable mode leading to this instability scales with an appropriate power of the chemical potential μ of the system, increasing proportionally to μ 2/3 . The precise form of the relevant formula, obtained through our asymptotic analysis, provides the most unstable mode as a function of the atomic density and the trap strength. We show how these unstable modes typically nucleate a large number of vortices in the periphery of the atomic cloud. However, through a pattern selection mechanism, prompted by symmetry-breaking, only few isolated vortices are pulled in sequentially from the periphery towards the bulk of the cloud resulting in highly symmetric stable vortex configurations with far fewer vortices than the original unstable mode. We conclude that these results may be of relevance to the experimentally tractable realm of finite temperature atomic condensates.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Interfacial Charge Transfer and Substrate-Dependent Oxidation States Drive SMSI Enhancements in Cobalt Oxide Films

Here, we investigated the mechanisms underlying strong metal-support interactions in CO oxidation using model systems where noble metal crystals support reducible, monolayer-thick CoO x films. The effect of the Co oxidation state, film thickness, and substrate identity were studied in varying reaction conditions using ambient pressure X-ray photoelectron spectroscopy. At low O 2 pressures, the same oxide phase forms on both Pt(111) and Au(111) surfaces. But when heated at higher O 2 pressures, the oxide phase depends on the substrate. We found that CoO x /Pt is more active for the CO oxidation reaction than CoO x /Au, even when both surfaces stabilize the same oxide phase. DFT calculations on these and related noble-metal-supported CoO x films reveal an SMSI-induced reactivity enhancement that strongly depends on the oxide film thickness and which is mediated by charge transfer between the metal and oxide. Charge transfer is also found to correlate with the reaction energy and activation barrier for CO oxidation. This effect was found to be greatest for oxide films on Pt, decreasing on other noble metal supports in the order Pt > Pd > Au > Ag, in agreement with the experiments. The role of charge transfer in the activation barriers and reaction energies provides insight into the nature of SMSI-induced catalytic activity, and suggests that the noble metal work function can serve as an indicator for the strength of SMSI effects.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Quantitative Evaluation of Optical Free Carrier Generation in Semiconducting Single-Walled Carbon Nanotubes

Gauging free carrier generation (FCG) in optically excited, charge-neutral single-walled carbon nanotubes (SWNTs) has important implications for SWNT-based optoelectronics that rely upon conversion of photons to electrical current. Earlier investigations have largely provided only qualitative insights into optically triggered SWNT FCG, due to the heterogeneous nature of commonly interrogated SWNT samples and the lack of direct, unambiguous spectroscopic signatures that could be used to quantify charges. Here, employing ultrafast pump–probe spectroscopy in conjunction with chirality-enriched, length-sorted, ionic-polymer-wrapped SWNTs, we develop a straightforward approach for quantitatively evaluating the extent of optically driven FCG in SWNTs. Owing to the previously identified trion transient absorptive hallmark (Tr + 11 → Tr + nm ) and the rapid nature of trion formation dynamics (<1 ps) relative to established free-carrier decay time scales (>ns), we correlate FCG with trion formation dynamics. Experimental determination of the trion absorptive cross section further enables evaluation of the quantum yields for optically driven FCG [Φ(E nn → h + + e – )] as a function of optical excitation energy and medium dielectric strength. We show that (i) E 33 excitons give rise to dramatically enhanced Φ(E nn → h + + e – ) relative to those derived from E 22 and E 11 excitons and (ii) Φ(E 33 → h + + e – ) monotonically increases from ~5% to 18% as the solvent dielectric constant increases from ~32 to 80. Furthermore, this work highlights the extent to which the nature of the medium and excitation conditions control FCG quantum yields in SWNTs: such studies have the potential to provide new design insights for SWNT-based compositions for optoelectronic applications that include photodetectors and photovoltaics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Electronic modulation of metal-support interactions improves polypropylene hydrogenolysis over ruthenium catalysts

Abstract Ruthenium (Ru) is the one of the most promising catalysts for polyolefin hydrogenolysis. Its performance varies widely with the support, but the reasons remain unknown. Here, we introduce a simple synthetic strategy (using ammonia as a modulator) to tune metal-support interactions and apply it to Ru deposited on titania (TiO 2 ). We demonstrate that combining deuterium nuclear magnetic resonance spectroscopy with temperature variation and density functional theory can reveal the complex nature, binding strength, and H amount. H 2 activation occurs heterolytically, leading to a hydride on Ru, an H + on the nearest oxygen, and a partially positively charged Ru. This leads to partial reduction of TiO 2 and high coverages of H for spillover, showcasing a threefold increase in hydrogenolysis rates. This result points to the key role of the surface hydrogen coverage in improving hydrogenolysis catalyst performance.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Structural measurement of electron-phonon coupling and electronic thermal transport across a metal-semiconductor interface

Scattering of energetic charge carriers and their coupling to lattice vibrations (phonons) in dielectric materials and semiconductors are crucial processes that determine the functional limits of optoelectronics, photovoltaics, and photocatalysts. The strength of these energy exchanges is often described by the electron-phonon coupling coefficient, which is difficult to measure due to the microscopic time- and length-scales involved. In the present study, we propose an alternate means to quantify the coupling parameter along with thermal boundary resistance and electron conductivity by performing a high angular-resolution time-resolved X-ray diffraction measurement of propagating lattice deformation following laser excitation of a nanoscale, polycrystalline metal film on a semiconductor substrate. Our data present direct experimental evidence for identifying the ballistic and diffusive transport components occurring at the interface, where only the latter participates in thermal diffusion. This approach provides a robust measurement that can be applied to investigate microscopic energy transport in various solid-state materials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Mobility of singly-charged lanthanide cations in rare gases: Theoretical assessment of the state specificity

High quality, ab initio calculations are reported for the potential energy curves governing the interactions of four singly-charged lanthanide ions (Yb{sup +}, Eu{sup +}, Lu{sup +}, and Gd{sup +}) with the rare gases (RG = He–Xe). Scalar-relativistic coupled cluster calculations are used for the first three S-state ions, but for Gd{sup +}({sup 10}D°) it is necessary to take the interaction anisotropy into account with the help of the multi-reference technique. The potential energy curves are used to determine the ion mobility and other transport properties describing the motion of the ions through the dilute RG, both as functions of the temperature, T, in the low-field limit, and at fixed T as functions of the ratio of the electrostatic field strength to the gas number density, E/N. The calculated mobilities are in good agreement with the very limited experimental data that have become available recently. The calculations show a pronounced dependence of the transport properties on the electronic configuration of the ion, as well as a significant effect of the spin-orbit coupling on the transport properties of the Gd{sup +} ion, and predict that state-specific mobilities could be detectable in Gd{sup +}–RG experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Excitonic couplings between molecular crystal pairs by a multistate approximation

In this paper, we present a diabatization scheme to compute the excitonic couplings between an arbitrary number of states in molecular pairs. The method is based on an algebraic procedure to find the diabatic states with a desired property as close as possible to that of some reference states. In common with other diabatization schemes, this method captures the physics of the important short-range contributions (exchange, overlap, and charge-transfer mediated terms) but it becomes particularly suitable in presence of more than two states of interest. The method is formulated to be usable with any level of electronic structure calculations and to diabatize different types of states by selecting different molecular properties. These features make the diabatization scheme presented here especially appropriate in the context of organic crystals, where several excitons localized on the same molecular pair may be found close in energy. In this paper, the method is validated on the tetracene crystal dimer, a well characterized case where the charge transfer (CT) states are closer in energy to the Frenkel excitons (FE). The test system was studied as a function of an external electric field (to explore the effect of changing the relative energy of the CT excited state) and as a function of different intermolecular distances (to probe the strength of the coupling between FE and CT states). Additionally, we illustrate how the approximation can be used to include the environment polarization effect.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Monte Carlo simulation of cylinders with short-range attractions

Cylindrical or rod-like particles are promising materials for the applications of fillers in nanocomposite materials and additives to control rheological properties of colloidal suspensions. Recent advances in particle synthesis allows for cylinders to be manufactured with short-ranged attractions to study the gelation as a function of packing fraction, aspect ratio and attraction strength. In order to aid in the analysis of small-angle scattering experiments of rod-like particles, computer simulation methods were used to model these particles with specialized Monte Carlo algorithms and tabular superquadric potentials. The attractive interaction between neighboring rods increases with the amount of locally-accessible surface area, thus leading to patchy-like interactions. We characterize the clustering and percolation of cylinders as the attractive interaction increases from the homogenous fluid at relatively low attraction strength, for a variety of aspect ratios and packing fractions. Comparisons with the experimental scattering results are also presented, which are in agreement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

SPECTROSCOPIC METALLICITY DETERMINATIONS FOR W UMa-TYPE BINARY STARS

This study is the first attempt to determine the metallicities of W UMa-type binary stars using spectroscopy. We analyzed about 4500 spectra collected at the David Dunlap Observatory. To circumvent problems caused by the extreme spectral line broadening and blending and by the relatively low quality of the data, all spectra were subject to the same broadening function (BF) processing to determine the combined line strength in the spectral window centered on the Mg I triplet between 5080 A and 5285 A. All individual integrated BFs were subsequently orbital-phase averaged to derive a single line-strength indicator for each star. The star sample was limited to 90 W UMa-type (EW) binaries with the strict phase-constancy of colors and without spectral contamination by spectroscopic companions. The best defined results were obtained for an F-type sub-sample (0.32 < (B - V){sub 0} < 0.62) of 52 binaries for which integrated BF strengths could be interpolated in the model atmosphere predictions. The logarithmic relative metallicities, [M/H], for the F-type sub-sample indicate metal abundances roughly similar to the solar metallicity, but with a large scatter which is partly due to combined random and systematic errors. Because of the occurrence of a systematic color trend resulting from inherent limitations in our approach, we were forced to set the absolute scale of metallicities to correspond to that derived from the m{sub 1} index of the Stroemgren uvby photometry for 24 binaries of the F-type sub-sample. The trend-adjusted metallicities [M/H]{sub 1} are distributed within -0.65 < [M/H]{sub 1} < +0.50, with the spread reflecting genuine metallicity differences between stars. One half of the F-sub-sample binaries have [M/H]{sub 1} within -0.37 < [M/H]{sub 1} < +0.10, a median of -0.04 and a mean of -0.10, with a tail toward low metallicities, and a possible bias against very high metallicities. A parallel study of kinematic data, utilizing the most reliable and recently obtained proper motion and radial velocity data for 78 binaries of the full sample, shows that the F-type sub-sample binaries (44 stars with both velocities and metallicity determinations) have similar kinematic properties to solar-neighborhood, thin-disk dwarfs with space velocity component dispersions: {sigma}U = 33 km s{sup -1}, {sigma}V = 23 km s{sup -1} and {sigma}W = 14 km s{sup -1}. FU Dra with a large spatial velocity, V{sub tot} = 197 km s{sup -1} and [M/H]{sub 1} = -0.6 {+-} 0.2, appears to be the only thick-disk object in the F-type sub-sample. The kinematic data indicate that the F-type EW binaries are typical, thin-disk population stars with ages about 3-5.5 Gyr. The F-type binaries that appear to be older than the rest tend to have systematically smaller mass ratios than most of the EW binaries of the same period.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

HANLE EFFECT FOR STELLAR DIPOLES AND QUADRUPOLES

We derive exact expressions for the degree of lineal polarization over a resolved or integrated stellar disc due to resonance scattering and the Hanle effect from a dipolar or quadrupolar distribution of magnetic fields. We apply the theory of scattering polarization within the formalism of the spherical tensors representation for the density matrix and radiation field. The distribution of linear polarization over the stellar disk for different configurations of the magnetic field is studied and its topology discussed. For an unresolved dipole, the resulting polarization can be expressed in terms of just three functions (of the inclination angle and effective dipole strength) that are calculated numerically and their behavior discussed. Dipolar and (aligned) quadrupoles are considered in some detail, but the techniques here-in particular, the extensive use of the spherical tensor formalism for polarization-can easily be applied to more general field configurations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

GRAVITATIONAL WAVES FROM MASSIVE MAGNETARS FORMED IN BINARY NEUTRON STAR MERGERS

Binary neutron star (NS) mergers are among the most promising sources of gravitational waves (GWs), as well as candidate progenitors for short gamma-ray bursts (SGRBs). Depending on the total initial mass of the system and the NS equation of state (EOS), the post-merger phase can be characterized by a prompt collapse to a black hole or by the formation of a supramassive NS, or even a stable NS. In the latter cases of post-merger NS (PMNS) formation, magnetic field amplification during the merger will produce a magnetar and induce a mass quadrupole moment in the newly formed NS. If the timescale for orthogonalization of the magnetic symmetry axis with the spin axis is smaller than the spindown time, the NS will radiate its spin down energy primarily via GWs. Here we study this scenario for the various outcomes of NS formation: we generalize the set of equilibrium states for a twisted torus magnetic configuration to include solutions that, for the same external dipolar field, carry a larger magnetic energy reservoir; we hence compute the magnetic ellipticity for such configurations, and the corresponding strength of the expected GW signal as a function of the relative magnitude of the dipolar and toroidal field components. The relative number of GW detections from PMNSs and from binary NSs is a very strong function of the NS EOS, being higher (∼1%) for the stiffest EOSs and negligibly small for the softest ones. For intermediate-stiffness EOSs, such as the n = 4/7 polytrope recently used by Giacomazzo and Perna or the GM1 used by Lasky et al., the relative fraction is ∼0.3%; correspondingly, we estimate a GW detection rate from stable PMNSs of ∼0.1-1 yr{sup –1} with advanced detectors, and of ∼100-1000 yr{sup –1} with detectors of third generation such as the Einstein Telescope. Measurement of such GW signals would provide constraints on the NS EOS and, in connection with an SGRB, on the nature of the binary progenitors giving rise to these events.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

CONSTRAINING VERY HIGH MASS POPULATION III STARS THROUGH He II EMISSION IN GALAXY BDF-521 AT z = 7.01

Numerous theoretical models have long proposed that a strong He II λ1640 emission line is the most prominent and unique feature of massive Population III (Pop III) stars in high-redshift galaxies. The He II λ1640 line strength can constrain the mass and initial mass function (IMF) of Pop III stars. We use F132N narrowband filter on the Hubble Space Telescope's (HST) Wide Field Camera 3 to look for strong He II λ1640 emission in the galaxy BDF-521 at z = 7.01, one of the most distant spectroscopically confirmed galaxies to date. Using deep F132N narrowband imaging, together with our broadband imaging with F125W and F160W filters, we do not detect He II emission from this galaxy, but place a 2σ upper limit on the flux of 5.3×10{sup −19} erg s{sup −1} cm{sup −2}. This measurement corresponds to a 2σ upper limit on the Pop III star formation rate (SFR{sub PopIII}) of ∼0.2 M {sub ☉} yr{sup –1}, assuming a Salpeter IMF with 50 ≲ M/M {sub ☉} ≲ 1000. From the high signal-to-noise broadband measurements in F125W and F160W, we fit the UV continuum for BDF-521. The spectral flux density is ∼3.6×10{sup −11}×λ{sup −2.32} erg s{sup −1} cm{sup −2} Å{sup –1}, which corresponds to an overall unobscured SFR of ∼5 M {sub ☉} yr{sup –1}. Our upper limit on SFR{sub PopIII} suggests that massive Pop III stars represent ≲ 4% of the total star formation. Further, the HST high-resolution imaging suggests that BDF-521 is an extremely compact galaxy, with a half-light radius of 0.6 kpc.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Kohn anomalies and phonon anharmonicity in iridium

Elemental iridium presents surprising challenges for both inelastic neutron scattering (INS) and theoretical thermal transport calculations due to its high neutron absorption cross-section and strong electron-phonon interactions, respectively. Here, in this study, we overcome these challenges to measure temperature-dependent phonon dispersion curves, compare these with calculations based on density functional theory (DFT), and ultimately examine the electron-phonon limited transport behaviors of this material. Our DFT calculations demonstrate Kohn anomalies, near the 𝐾 point of the iridium Brillouin zone, indicating coupling between electrons and phonons. Strong electron-phonon coupling can compete with anharmonic effects to determine electrical and thermal transport behaviors and make the Kohn anomalies challenging to observe. Nonetheless, our INS measurements map these anomalies and other dispersion features over the Brillouin zone from 100 to 700 K. These measurements also uncover unexpectedly large mode specific Grüneisen parameters obtained from the temperature-dependent phonon energies, highlighting strong anharmonicity in iridium. DFT-based Boltzmann transport calculations demonstrate how anharmonicity and electron-phonon couplings determine electronic and lattice transport behaviors. Furthermore, we correlate the Kohn anomalies with calculated electron-phonon nesting functions, Fermi surfaces, and DFT-derived coupling strengths. This study provides detailed insights into the temperature-dependent mode-resolved lattice dynamics and anharmonicity, transport behavior, and electron-phonon interactions.

DFT↗