Phonon Properties of Bulk Violet Phosphorus Single Crystals: Temperature and Pressure Evolution
Explore the source record for details and available documents.
Zhang, Lihui↗
SEARCH · Search NASA
Results for “Temperature evolution”
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.
Unconventional spectral signature of $T_c$ in a pure d -wave superconductor
We report in conventional superconductors, the phase transition into a zero-resistance and perfectly diamagnetic state is accompanied by a jump in the specific heat and the opening of a spectral gap. In the high-transition-temperature (high-T c ) cuprates, although the transport, magnetic and thermodynamic signatures of T c have been known since the 1980s, the spectroscopic singularity associated with the transition remains unknown. Here we resolve this long-standing puzzle with a high-precision angle-resolved photoemission spectroscopy (ARPES) study on overdoped (Bi,Pb) 2 Sr 2 CaCu 2 O 8+δ (Bi2212). We first probe the momentum-resolved electronic specific heat via spectroscopy and reproduce the specific heat peak at T c , completing the missing link for a holistic description of superconductivity. Then, by studying the full momentum, energy and temperature evolution of the spectra, we reveal that this thermodynamic anomaly arises from the singular growth of in-gap spectral intensity across T c . Furthermore, we observe that the temperature evolution of in-gap intensity is highly anisotropic in the momentum space, and the gap itself obeys both the d-wave functional form and particle–hole symmetry. These findings support the scenario that the superconducting transition is driven by phase fluctuations. They also serve as an anchor point for understanding the Fermi arc and pseudogap phenomena in underdoped cuprates.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Magnetic structures and excitations in sawtooth olivine chalcogenides Mn 2 SiX 4 (X = S, Se)
The Mn lattice in olivine chalcogenide Mn 2 SiX 4 (X = S, Se) compounds forms a sawtooth, which is of special interest in magnetism owing to the possibility of realizing flat bands in magnon spectra, a key component in magnonics. In this work, we investigate the Mn 2 SiX 4 olivines using magnetic susceptibility, and X-ray and neutron diffraction. We have determined the average and local crystal structures of Mn 2 SiS 4 and Mn 2 SiSe 4 using synchrotron X-ray, neutron diffraction, and X-ray total scattering data followed by Rietveld and pair distribution function analyses. It is found from the pair distribution function analysis that the Mn triangle that constitutes the sawtooth is isosceles in Mn 2 SiS 4 and Mn 2 SiSe 4 . The temperature evolution of magnetic susceptibility of Mn 2 SiS 4 and Mn 2 SiSe 4 shows anomalies below 83 K and 70 K, respectively, associated with magnetic ordering. From the neutron powder diffraction measurements the magnetic space groups of Mn 2 SiS 4 and Mn 2 SiSe 4 are found to be Pnma and Pnm'a', respectively. Here, we find that the Mn spins adopt a ferromagnetic alignment on the sawtooth in both Mn 2 SiS 4 and Mn 2 SiSe 4 but along different crystallographic directions for the S and the Se compounds. From the temperature evolution of Mn magnetic moments obtained from refining neutron diffraction data, the transition temperatures are accurately determined as T N (S) = 83(2) K and T N (Se) = 70.0(5) K. Broad diffuse magnetic peaks are observed in both the compounds, and are prominently seen close to T N , suggesting the presence of a short-range magnetic order. The magnetic excitations studied using inelastic neutron scattering reveal a magnon excitation with an energy corresponding to approximately 4.5 meV in both S and Se compounds. Spin correlations are observed to persist up to 125 K much above the ordering temperature and we suggest the possibility of short-range spin correlations responsible for this.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Persistent exchange splitting in the chiral helimagnet $\mathrm{Cr}_{1/3}\mathrm{NbS}_2$
Here, using high-resolution angle-resolved photoemission spectroscopy and ab initio calculation, we systematically investigate the electronic structure of the chiral helimagnet Cr 1/3 NbS 2 and its temperature evolution. The comparison with NbS 2 suggests that the electronic structure of Cr 1/3 NbS 2 is strongly modified by the intercalation of Cr atoms. Our ab initio calculation, consistent with experimental results, suggests strong hybridization between Nb- and Cr-derived states near the Fermi level. In the chiral helimagnetic state (below the Curie temperature, T c ), we observe exchange splitting of the energy bands crossing the Fermi level, which follows the temperature evolution of the magnetic moment, suggesting a strong interaction between the conduction electrons and Cr spin moments. Interestingly, the exchange splitting persists far above T c with weak temperature dependence, in drastic contrast to the itinerant ferromagnetism described by the Stoner model, indicating the existence of short-range magnetic order. Our results provide important insights into the interplay between the electronic structure and magnetism in Cr 1/3 NbS 2 , which is helpful for understanding the microscopic mechanism of chiral helimagnetic ordering.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Combining synchrotron X-ray diffraction, mechanistic modeling and machine learning for in situ subsurface temperature quantification during laser melting
Laser melting, such as that encountered during additive manufacturing, produces extreme gradients of temperature in both space and time, which in turn influence microstructural development in the material. Qualification and model validation of the process itself and the resulting material necessitate the ability to characterize these temperature fields. However, well established means to directly probe the material temperature below the surface of an alloy while it is being processed are limited. To address this gap in characterization capabilities, a novel means is presented to extract subsurface temperature-distribution metrics, with uncertainty, from in situ synchrotron X-ray diffraction measurements to provide quantitative temperature evolution data during laser melting. Temperature-distribution metrics are determined using Gaussian process regression supervised machine-learning surrogate models trained with a combination of mechanistic modeling (heat transfer and fluid flow) and X-ray diffraction simulation. The trained surrogate model uncertainties are found to range from 5 to 15% depending on the metric and current temperature. The surrogate models are then applied to experimental data to extract temperature metrics from an Inconel 625 nickel superalloy wall specimen during laser melting. The maximum temperatures of the solid phase in the diffraction volume through melting and cooling are found to reach the solidus temperature as expected, with the mean and minimum temperatures found to be several hundred degrees less. The extracted temperature metrics near melting are determined to be more accurate because of the lower relative levels of mechanical elastic strains. However, uncertainties for temperature metrics during cooling are increased due to the effects of thermomechanical stress.
36 MATERIALS SCIENCE↗
Measurement of interfacial thermal resistance in high-energy-density matter
Heat transport across interfaces is a ubiquitous phenomenon with many unresolved aspects. In particular, it is unknown if an interfacial thermal resistance (ITR) occurs in matter with high-energy-density where free electrons dominate the heat conduction. Here, we report on the first experimental evidence that a significant heat barrier is present between two different regions of high-energy-density matter: a strongly heated tungsten wire and a surrounding plastic layer that stays relatively cold. We use diffraction-enhanced imaging to track the time evolution of density discontinuities and reconstruct the temperature evolution in the quasi-stationary stage. The clear signatures of a temperature jump demonstrate the importance of the ITR for strongly heated systems with far-reaching implications for interpreting experiments and applications like inertial confinement fusion.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Melt pool temperature measurement and monitoring during laser powder bed fusion based additive manufacturing via single-camera two-wavelength imaging pyrometry (STWIP)
Melt pool (MP) temperature is one of the determining factors and a key signature for evaluating the properties of printed components in metal additive manufacturing (AM). The state-of-the-art measurement systems are hindered, primarily by the large-scale data acquisition and processing demands. In this work, we introduce a novel coaxial, high-speed, single-camera two-wavelength imaging pyrometer (STWIP) system as opposed to the typical utilization of multiple cameras for measuring MP temperature profiles in laser powder bed fusion (LPBF) processes. Developed on a commercial LPBF machine (EOS M290), the STWIP system demonstrated its ability to quantitatively monitor the MP temperature and its variation for 50 layers at high framerates (>30,000 fps) for a real-world application (standard fatigue specimens) print. High performance computing is employed to analyze the acquired big data (MP images), for determining each MP's average temperature and 2D temperature profile. The MP temperature evolution in the gage section of a fatigue specimen is also examined at a temporal resolution of 1 ms, by evaluating the MP temperatures in the samples' first, middle, and last layers. This report is the first of its kind on monitoring MP temperature distribution and evolution at such a large, detailed scale for longer durations in practical applications.
42 ENGINEERING↗
Spectral dynamics and gas-phase oxidation of laser-produced plutonium plasmas
Pu gas-phase oxidation and Pu oxide bands identified with Pu I spectral modeling and time-resolved excitation temperature of Pu plasma.
Harilal, S. S.↗
Resonant ultrasound spectroscopy probe for in-situ neutron scattering measurements
Resonant ultrasound spectroscopy (RUS) is an efficient, nondestructive technique to study the elastic properties of solids. A low-temperature (2-300 K) probe has been assembled and tested at the NOMAD beamline at the Spallation Neutron Source at Oak Ridge National Laboratory to assess the probe's neutronic properties, data acquisition system, and compatibility with existing sample environment. A case study on a bulk metallic glass, La 65 Cu 20 Al 10 Co 5, served to benchmark both hardware and software developments. The elastic constants of the metallic glass were determined as a function of temperature between 4 and 300 K and were used to guide neutron diffraction measurements at NOMAD. Tracking of a specific RUS peak center frequency and width enabled live monitoring of the sample temperature evolution that lagged thermometry by upwards of 40 K near room temperature. Assembly of a high-temperature (300-875 K) probe is underway and both probes are scheduled to be available to users by late-2021. Our aim is to provide users with live monitoring of an intrinsic variable at the neutron scattering beamlines, in addition to existing controls, to monitor the state of their samples and its elastic moduli and make informed decisions in real time.
Torres, James↗
Multiphysics Analyses of the Protected and Unprotected Loss of Forced Cooling Accidents in the HTR-PM
Here, we present the multiphysics simulation results for the protected pressurized and depressurized loss of forced cooling (PLOFC and DLOFC) events in the High-Temperature gas-cooled Reactor--Pebble-bed Module (HTR-PM) equilibrium core using the Griffin-Pronghorn coupled code system. Additionally, this paper discusses the strategy for estimating the spontaneous fission neutron source needed for unprotected events and re-criticality calculations. The solutions of the protected PLOFC and DLOFC events were verified against similar solutions obtained for temperature evolutions from the open literature. Both the average and maximum pebble surface temperatures behaved as expected during the DLOFC and remained below 1800 K. The PLOFC results are highly dependent on the ability to resolve the natural circulation in the core, which is impacted by the mesh resolution in Pronghorn. Furthermore, we present the results of the unprotected DLOFC transient to predict the timing of the re-criticality event, which occurred 47 hours after the onset of the transient, and the new steady-state power of 1.3 MW.
42 - ENGINEERING↗
Footprints of Kitaev spin liquid in the Fano lineshape of Raman-active optical phonons
We develop a theoretical description of the Raman spectroscopy in the spin-phonon-coupled Kitaev system and show that it can provide observable signatures of fractionalized excitations characteristic of the underlying spin-liquid phase. In particular, we obtain the explicit form of the phonon modes and construct the coupling Hamiltonian based on the D 3d symmetry. We then systematically compute the Raman intensity and show that the spin-phonon coupling renormalizes phonon propagators and generates the salient Fano lineshape. We find that the temperature evolution of the Fano lineshape displays two crossovers, and the low-temperature crossover shows pronounced magnetic-field dependence. We thus identify the observable effect of the Majorana fermions and the Z2 gauge fluxes encoded in the Fano lineshape. Our results are consistent with the phonon Raman scattering experiments in the candidate material α-RuCl 3 .
36 MATERIALS SCIENCE↗
Temperature-induced structural evolution in liquid Ag-Ga alloys
Temperature-dependent atomic structural evolutions of liquid Ag 60 Ga 40 and Ag 70 Ga 30 alloys have been studied by in situ high-energy x-ray-diffraction (HEXRD) experiments combined with ab initio molecular-dynamics simulations. The experimental data show a reversible structural crossover at about 1050 ~ 1100 (± 50) K in both liquid Ag 60 Ga 40 and Ag 70 Ga 30 alloys. Obvious changes of the electrical resistivity, absolute thermoelectric power, and atomic diffusivity around the similar temperature range for both Ag-Ga liquids strongly support the HEXRD results. The origin of the liquid-to-liquid crossover in both Ag-Ga liquids was suggested to link with the rearrangements of Ag and Ga atoms, i.e., Ag and Ga atoms prefer to associate with themselves in the higher temperature range above 1100 K, consistent with the accelerated increase of the strong covalently bonded Ga–Ga dimers in both Ag-Ga liquids. In addition, more studies from the energy aspect are still desirable to understand the rearrangements of Ag and Ga atoms in the higher temperature range in both Ag-Ga liquids.
36 MATERIALS SCIENCE↗
Dynamic pulse propagation modelling for predictive femtosecond-laser-microbonding of transparent materials
A dynamic pulse propagation modeling for femtosecond laser bonding of Borofloat glass is presented. The temperature evolution and internal modifications are predicted by incorporating the nonlinear electron dynamics along with temperature dependent thermal properties. The modelling predicts the spatial and temporal distribution of absorption coefficient and plasma density that gives quantitative estimations of the heat affected zone and weld geometry. The impact of focusing condition on heat affected zone and weld geometry is investigated, which for the first time to our knowledge allows to numerically determine the desired relative position between the geometrical focus of a femtosecond-laser-pulse and the interface of the two substrates to be welded. The prediction of the modelling on the offset distance is applied to weld Borofloat glass plates having optical contact and can be applied to other dielectric solids.
Sahoo, Pankaj K. (ORCID:0000000209437319)↗
Modeling laser interactions with aluminum and tantalum targets using a hybrid atomistic-continuum model
A hybrid atomistic-continuum method can model the microstructure evolution of metals subjected to laser irradiation. This method combines classical molecular dynamics (MD) simulations with the two-temperature model (TTM) to account for the laser energy absorption and heat diffusion behavior. Accurate prediction of the temperature evolution in the combined MD-TTM method requires reliable accuracy in electron heat capacity, electron thermal conductivity, and electron–phonon coupling factor across the temperatures generated. This study uses the electronic density of states (DOS) obtained from first-principle calculations. The calculated electron temperature-dependent parameters are used in MD-TTM simulations to study the laser metal interactions in FCC and BCC metals and the phenomenon of laser shock loading and melting. This study uses FCC Al and BCC Ta as model systems to demonstrate this capability. When subjected to short pulsed laser shocks, the dynamic failure behavior predicted using temperature-dependent parameters is compared with the experimentally reported single-crystal and nanocrystalline Al and Ta systems. The MD-TTM simulations also investigate laser ablation and melting behavior of Ta to compare with the ablation threshold reported experimentally. In conclusion, this manuscript demonstrates that integrating the temperature-dependent parameters into MD-TTM simulations leads to the accurate modeling of the laser–metal interaction and allows the prediction of the kinetics of the solid–liquid interface.
36 MATERIALS SCIENCE↗
Threshold behaviors of direct and Hall currents in topological spin-Hall effect
Here we study spin-dependent direct and Hall conductivities in the threshold region of Fermi energy, ε F = 2J, where J is the exchange integral between the conduction electron spins and the skyrmion spin texture. For ε F at the threshold value and above the spin-down electrons are allowed to exist. We find the two in the direct and four narrow peaks in the Hall conductivities for Fermi energies slightly below the threshold value. The found effects are dramatic because the electric current changes by approximately eight times in the narrow range of gate voltages (~4 meV). The values of the peaks strongly depend on skyrmion size. For small and very large skyrmion sizes the peak amplitudes are small compared to the conductivity absolute values. At the skyrmion radius a = 6 nm and very light conduction electrons, m* ~ 10 -2 m e , the extrema are the most pronounced. The temperature evolution reveals the strong smearing effect where the peak-wise behavior completely disappears at room temperatures. Spin transistor could be considered for possible applications where in the narrow region of gate voltage the sharp conductivity change occurs.
36 MATERIALS SCIENCE↗
Evidence for superionic H 2 O and diffusive He–H 2 O at high temperature and high pressure
In this work, we present the evidence of superionic phase formed in H 2 O and, for the first time, diffusive H 2 O–He phase, based on time-resolved x-ray diffraction experiments performed on ramp-laser-heated samples in diamond anvil cells. The diffraction results signify a similar bcc-like structure of superionic H 2 O and diffusive He–H 2 O, while following different transition dynamics. Based on time and temperature evolution of the lattice parameter, the superionic H 2 O phase forms gradually in pure H 2 O over the temperature range of 1350–1400 K at 23 GPa, but the diffusive He–H 2 O phase forms abruptly at 1300 K at 26 GPa. We suggest that the faster dynamics and lower transition temperature in He–H 2 O are due to a larger diffusion coefficient of interstitial-filled He than that of more strongly bound H atoms. This conjecture is then consistent with He disordered diffusive phase predicted at lower temperatures, rather than H-disordered superionic phase in He–H 2 O.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Ultrafast dynamics in the high-symmetry and in the charge density wave phase of 2 H –NbSe 2
Here we investigate carrier and collective mode dynamics in 2H-NbSe 2 using time-resolved optical pump-probe spectroscopy and compare the results with first-principles calculations. Broadband ultrafast reflectivity studies of 2H-NbSe 2 in a wide temperature interval covering the normal, charge density wave (CDW) and superconducting phase were performed. Spectral features observed in the transient reflectivity experiment were associated with specific optical transitions obtained from band structure calculations. Displacive excitation of coherent phonons showed CDW-associated coherent oscillations of the soft phonon mode across the whole spectral range. Temperature evolution of this coherent phonon mode in the low-excitation linear regime shows softening of the mode down to the CDW transition temperature T CDW with subsequent hardening below T CDW . The global fit of the broadband probe data reveals four different relaxation times associated with characteristic electron-electron, electron-phonon, and phonon-phonon relaxation processes. From first-principles calculations of electron-phonon coupling we associate the few picosecond electron-phonon relaxation time $\tau_2$ with a specific group of phonons with frequencies around 20 meV. On the other hand, the anomalously long relaxation time of $\tau_3 \sim$ to 100 ps is associated with anharmonicity-driven phonon-phonon scattering. All relaxation processes result from anomalies near the second order CDW phase transition that are reflected in the temperature dependencies of the characteristic relaxation times and amplitudes of coherent oscillations. At the highest fluences we observe electronic melting of the CDW and disappearance of the mode hardening below T CDW .
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Spin–Phonon Coupling and Magnetic Transition in an Organic Molecule Intercalated Cr 2 Ge 2 Te 6
The manipulation of spin–phonon coupling in both formations and explorations of magnetism in two-dimensional van der Waals ferromagnetic semiconductors facilitates unprecedented prospects for spintronic devices. The interlayer engineering with spin–phonon coupling promises controllable magnetism via organic cation intercalation. Here, in this study, spectroscopic evidence reveals the intercalation effect on the intrinsic magnetic and electronic transitions in quasi-two-dimensional Cr 2 Ge 2 Te 6 using tetrabutyl ammonium (TBA + ) as the intercalant. The temperature evolution of Raman modes, E g 3 and A g 1 , along with the magnetization measurements, unambiguously captures the enhancement of the ferromagnetic Curie temperature in the intercalated heterostructure. Moreover, the E g 4 mode highlights the increased effect of spin–phonon interaction in magnetic-order-induced lattice distortion. Combined with the first-principle calculations, we observed a substantial number of electrons transferred from TBA + to Cr through the interface. The interplay between spin–phonon coupling and magnetic ordering in van der Waals magnets appeals for further understanding of the manipulation of magnetism in layered heterostructures.
2D magnet↗