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At least 1,531 records · Page 85

Unraveling the structural dependency of Weyl nodes in Co 2 MnGa

Conventionally, the modulation of the intrinsic Weyl nodes in Weyl semimetals is challenging, due to topological protection. Here we report the structural dependence of the Weyl nodes in a Co2⁢MnGa Heusler thin film via a temperature-dependent tetragonal distortion. The ability to manipulate these Weyl nodes allows for the control of the intrinsic electromagnetic properties. Temperature-dependent x-ray diffraction (XRD) measurements identify a compressive tetragonal distortion with decreasing temperature from 300 to 20 K. The calculated Weyl properties can be directly compared with experimental parameters through the temperature-dependent XRD measurements which show the intrinsic correlation between Weyl properties and important magnetic parameters. Further, the microscopic momentum space properties of Weyl nodes such as the distance (d W ), solid angle (Ω W ), tilt (φ W ), and nodal point energy (E W ) directly affect the macroscopic observable properties such as exchange stiffness (A), magnetization (M), and effective anisotropy field $H^{eff}_{K}$, as shown via structure-dependent density functional theory calculations. These predictions are experimentally observed as large variations in the bulk magnetization and effective anisotropy field as a function of temperature. These results highlight a unique degree of freedom in the control of macroscopic magnetic properties via the modulation of the intrinsic properties of Weyl nodes through structural distortions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Quantification of the Keto-Hydroperoxide (HOOCH 2 OCHO) and Other Elusive Intermediates during Low-Temperature Oxidation of Dimethyl Ether

This paper provides new temperature-dependent mole fractions of elusive intermediates relevant to the low-temperature oxidation of dimethyl ether (DME). It extends the previous study of Moshammer et al. [ J. Phys. Chem. A 2015, 119, 7361–7374] in which a combination of a jet-stirred reactor and molecular beam mass spectrometry with single-photon ionization via tunable synchrotron-generated vacuum-ultraviolet radiation was used to identify (but not quantify) several highly oxygenated species. Here, temperature-dependent concentration profiles of 17 components were determined in the range of 450–1000 K and compared to up-to-date kinetic modeling results. Special emphasis is paid toward the validation and application of a theoretical method for predicting photoionization cross sections that are hard to obtain experimentally but essential to turn mass spectral data into mole fraction profiles. The presented approach enabled the quantification of the hydroperoxymethyl formate (HOOCH 2 OCH 2 O), which is a key intermediate in the low-temperature oxidation of DME. Finally, the quantification of this keto-hydroperoxide together with the temperature-dependent concentration profiles of other intermediates including H 2 O 2 , HCOOH, CH 3 OCHO, and CH 3 OOH reveals new opportunities for the development of a next-generation DME combustion chemistry mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Kinetic isotope effect of the {sup 16}O + {sup 36}O{sub 2} and {sup 18}O + {sup 32}O{sub 2} isotope exchange reactions: Dominant role of reactive resonances revealed by an accurate time-dependent quantum wavepacket study

The O + O{sub 2} isotope exchange reactions play an important role in determining the oxygen isotopic composition of a number of trace gases in the atmosphere, and their temperature dependence and kinetic isotope effects (KIEs) provide important constraints on our understanding of the origin and mechanism of these and other unusual oxygen KIEs important in the atmosphere. This work reports a quantum dynamics study of the title reactions on the newly constructed Dawes-Lolur-Li-Jiang-Guo (DLLJG) potential energy surface (PES). The thermal reaction rate coefficients of both the {sup 18}O + {sup 32}O{sub 2} and {sup 16}O + {sup 36}O{sub 2} reactions obtained using the DLLJG PES exhibit a clear negative temperature dependence, in sharp contrast with the positive temperature dependence obtained using the earlier modified Siebert-Schinke-Bittererova (mSSB) PES. In addition, the calculated KIE shows an improved agreement with the experiment. These results strongly support the absence of the “reef” structure in the entrance/exit channels of the DLLJG PES, which is present in the mSSB PES. The quantum dynamics results on both PESs attribute the marked KIE to strong near-threshold reactive resonances, presumably stemming from the mass differences and/or zero point energy difference between the diatomic reactant and product. The accurate characterization of the reactivity for these near-thermoneutral reactions immediately above the reaction threshold is important for correct characterization of the thermal reaction rate coefficients.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Two new pyridine-2,3-dicarboxylate coordination polymers prepared from zerovalent metal precursor: Syntheses, luminescent and magnetic properties

Two new K{sup +}/Cu(II) and Zn(II) coordination polymers with pyridine-2,3-dicarboxylate (pydc), (K{sub 2}[Cu(μ-pydc){sub 2}]·3H{sub 2}O){sub n} (1) and ([Zn(µ-pydc)(H{sub 2}O)(4-mim)]·H{sub 2}O){sub n} (2) (4-mim=4-methylimidazole) have been synthesized from zerovalent metal and characterized by IR, EPR spectroscopy, thermal analysis and single crystal X-ray diffraction techniques. In the sandwiched 3D anionic framework of 1, pydc ligands exhibit hexadentate coordination; tridentate coordination bond with Cu(II) and tridentate ionic interaction with K{sup +} ions. (K{sub 2}[Cu(μ-pydc){sub 2}]·3H{sub 2}O){sub n} shows a rare topology consists of three dimensional (3,4,5)-connected network with the point symbol of (4{sup 2}.6){sub 2}(4{sup 2}.8{sup 4})(4{sup 3}.6.8{sup 6}){sub 2}. The distorted square pyramidal geometry of 2 is completed with an nitrogen atom from 4-mim and aqua ligand to form a 1D polynuclear structure. The hydrogen bonds link the 1D chains into 3D architecture. The temperature dependent magnetic property of complex 1 has been studied. Complex 2 exhibits unusual yellow luminescence in the solid state at room temperature. - Graphical abstract: Two new K{sup +}/Cu(II) and Zn(II) coordination polymers with pyridine-2,3-dicarboxylate (pydc), (K{sub 2}[Cu(μ-pydc){sub 2}]·3H{sub 2}O){sub n} (1) and ([Zn(µ-pydc)(H{sub 2}O)(4-mim)]·H{sub 2}O){sub n} (2) (4-mim=4-methylimidazole) have been synthesized from zerovalent metal and characterized by IR, EPR spectroscopy, thermal analysis and single crystal X-ray diffraction techniques. The water soluble (K{sub 2}[Cu(μ-pydc){sub 2}]·3H{sub 2}O){sub n} shows three dimensional a rare 3,4,5-connected network with the point symbol of (4{sup 2}.6){sub 2}(4{sup 2}.8{sup 4})(4{sup 3}.6.8{sup 6}){sub 2}. The temperature dependent magnetic property of complex 1 has been studied. Complex 2 exhibits unusual yellow luminescence in the solid state at room temperature. Display Omitted - Highlights: • Water-soluble (K{sub 2}[Cu(μ-pydc){sub 2}]·3H{sub 2}O){sub n} has synthesized. • Zerovalent metal precursors are utilized. • The temperature dependent magnetic properties have been studied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Analysis on Part Distortion and Residual Stress in Big Area Additive Manufacturing with Carbon Fiber-Reinforced Thermoplastic using Dehomogenization Technique

Part distortion and bottom surface warpage often occur in extrusion-based additive manufacturing. The undesirable deformations during the printing process are due to residual stresses caused by material shrinkage. Analysis on residual stress and deformation requires accurate thermo-mechanical material properties. Polymer composites reinforced with short fibers have intrinsic inhomogeneities with nonuniform fiber orientation. Therefore, homogenized macro properties may not accurately represent the progressive damage behavior or distortion. In this study, fiber orientations in Acrylonitrile Butadiene Styrene (ABS) reinforced with 20%wt carbon fiber are calculated using a de-homogenization technique. Thermal expansion coefficients in multiple directions are obtained from Thermo-Mechanical Analysis (TMA) tests. Temperature dependent stiffness is measured, and temperature dependent strength is estimated. Thermal conductivities in multiple directions and thermal capacity are measured. The calibrated thermo-mechanical properties of the composite with de-homogenized technique are used to analyze the residual stress and distortion of a 4 ft-wide wall printed in the Big Area Additive Manufacturing (BAAM) system. For experimental measurement on the wall printing, Infra-Red (IR) camera captures the temperature field, and Linear Variable Differential Transformer (LVDT) is installed to measure the warpage at the bottom surface. The experimental data are compared to the numerical analysis results. The temperature profile and the distortion profile from experiment are close to the simulation results. Damages due to residual stress and distortion are analyzed.

Kim, Pum↗

High temperature nuclear data measurements of SiC, ZrC, and MgO [Slides]

Performed temperature dependent measurements of SiC and ZrC at ARCS instrument at SNS. Performed temperature dependent measurements of SiC, ZrC, and MgO at VISION instrument at SNS. Performed initial atomistic modeling of these materials using various techniques, including machine learned potentials. Future work includes temperature dependent transmission measurements of these materials, as well as improving the machine learned potentials with more training data and different machine learned frameworks.

ARCS↗

Heavy fermion behavior explained by bosons

Conventional heavy fermion (HF) theories require existence of massive fermions. We show that heavy fermion phenomena can also be simply explained by existence of bosons with moderate mass but temperature dependent concentration below the formation temperature T(sub B), which in turn is close to room temperature. The bosons B(++) are proposed to be in chemical equilibrium with a system of holes h(+): B(++) = h(+) + h(+). This equilibrium is governed by a boson breaking function f(T), which determines the decreasing boson density and the increasing fermion density with increasing temperature. Since HF-compounds are hybridized from minimum two elements, we assume in addition existence of another fermion component h(sub s)(+) with temperature independent density. This spectator component is thought to be the main agent in binding the bosons in analogy with electronic or muonic molecules. Using a linear boson breaking function we can explain temperature dependence of the giant linear specific heat coefficient gamma(T) coming essentially from bosons. The maxima in resistivity, Hall coefficient, and susceptibility are explained by boson localization effects due to the Wigner crystallization. The antiferromagnetic transitions in turn are explained by similar localization of the pairing fermion system when their density n(sub h)(T(sub FL)) becomes lower than n(sub WC), the critical density of Wigner crystallization. The model applies irrespective whether a compound is superconducting or not. The same model explains the occurrence of low temperature antiferromagnetism also in high-T(sub c) superconductors. The double transition in UPt3 is proposed to be due to the transition of the pairing fermion liquid from spin polarized to unpolarized state.

Kallio, A.↗

Temperature Coefficient of Movement of the Resonance Level of Iron in Pb{sub 1 – x} {sub – y}Sn{sub x}Fe{sub y}Te Alloys

The phase and elemental composition and the temperature dependences of the resistivity and Hall coefficient (temperature range 4.2 K ≤ T ≤ 300 K, magnetic fields B ≤ 0.07 T) are studied in Pb{sub 1 – x– y}Sn{sub x}Fe{sub y}Te alloys with varying matrix composition and iron-impurity concentration along single-crystal ingots synthesized by the Bridgman–Stockbarger method. The distributions of tin and iron along ingots are obtained. Anomalous temperature dependences of the Hall coefficient related to the Fermi-level pinning by the resonance level of iron located in the valence band of the alloys are found. The experimental results are analyzed within the model of transformation of the electronic structure, involving iron level movement with respect to the top of the valence band with increasing tin concentration and temperature. The temperature coefficient of the iron level movement with respect to the midgap is determined. Possible diagrams of transformation of the electronic structure with increasing temperature in alloys with the normal spectrum (0.06 ≤ x ≤ 0.35) are proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

SiC JFET Transistor Circuit Model for Extreme Temperature Range

A technique for simulating extreme-temperature operation of integrated circuits that incorporate silicon carbide (SiC) junction field-effect transistors (JFETs) has been developed. The technique involves modification of NGSPICE, which is an open-source version of the popular Simulation Program with Integrated Circuit Emphasis (SPICE) general-purpose analog-integrated-circuit-simulating software. NGSPICE in its unmodified form is used for simulating and designing circuits made from silicon-based transistors that operate at or near room temperature. Two rapid modifications of NGSPICE source code enable SiC JFETs to be simulated to 500 C using the well-known Level 1 model for silicon metal oxide semiconductor field-effect transistors (MOSFETs). First, the default value of the MOSFET surface potential must be changed. In the unmodified source code, this parameter has a value of 0.6, which corresponds to slightly more than half the bandgap of silicon. In NGSPICE modified to simulate SiC JFETs, this parameter is changed to a value of 1.6, corresponding to slightly more than half the bandgap of SiC. The second modification consists of changing the temperature dependence of MOSFET transconductance and saturation parameters. The unmodified NGSPICE source code implements a T(sup -1.5) temperature dependence for these parameters. In order to mimic the temperature behavior of experimental SiC JFETs, a T(sup -1.3) temperature dependence must be implemented in the NGSPICE source code. Following these two simple modifications, the Level 1 MOSFET model of the NGSPICE circuit simulation program reasonably approximates the measured high-temperature behavior of experimental SiC JFETs properly operated with zero or reverse bias applied to the gate terminal. Modification of additional silicon parameters in the NGSPICE source code was not necessary to model experimental SiC JFET current-voltage performance across the entire temperature range from 25 to 500 C.

Neudeck, Philip G.↗

A Hybrid Line List for CH4 and Hot Methane Continuum

Molecular line lists (a catalogue of transition frequencies and line strengths) are important for modelling absorption and emission processes in atmospheres of different astronomical objects, such as cool stars and exoplanets. In order to be applicable for high temperatures, line lists for molecules like methane must contain billions of transitions, which makes their direct (line-by-line) application in radiative transfer calculations impracticable. Here we suggest a new, hybrid line list format to mitigate this problem, based on the idea of temperature-dependent absorption continuum. Methods. The line list is partitioned into a large set of relatively weak lines and a small set of important, stronger lines. The weaker lines are then used either to construct a temperature-dependent (but pressure-independent) set of intensity cross sections or are blended into a greatly reduced set of super-lines. The strong lines are kept in the form of temperature independent Einstein A coefficients. Results. A line list for methane is constructed as a combination of 17 million strong absorption lines relative to the reference absorption spectra and a background methane continuum in two temperature-dependent forms, of cross sections and super-lines. This approach eases the use of large high temperature line lists significantly as the computationally expensive calculation of pressure dependent profiles only need to be performed for a relatively small number of lines. Both the line list and cross sections were generated using a new 34 billion methane line list (34 to10), which extends the 10to10 line list to higher temperatures (up to 2000 K). The new hybrid scheme can be applied to any large line lists containing billions of transitions. We recommend to use super-lines generated on a high resolution grid based on resolving power R = 1,000,000 to model the molecular continuum as a more flexible alternative to the temperature dependent cross sections.

Line Profiles↗

Polarization-induced Zener tunnel diodes in GaN/InGaN/GaN heterojunctions

By the insertion of thin In{sub x}Ga{sub 1−x}N layers into Nitrogen-polar GaN p-n junctions, polarization-induced Zener tunnel junctions are studied. The reverse-bias interband Zener tunneling current is found to be weakly temperature dependent, as opposed to the strongly temperature-dependent forward bias current. This indicates tunneling as the primary reverse-bias current transport mechanism. The Indium composition in the InGaN layer is systematically varied to demonstrate the increase in the interband tunneling current. Comparing the experimentally measured tunneling currents to a model helps identify the specific challenges in potentially taking such junctions towards nitride-based polarization-induced tunneling field-effect transistors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Magnetic Properties and Mössbauer Investigations of La{sub 0.67}Sr{sub 0.33}Fe{sub x}Mn{sub 1−x}O{sub 3} (x = 0 and 0.5) Perovskites

We report magnetic phase separation in pure La{sub 0.67}Sr{sub 0.33}Fe{sub x}Mn{sub 1−x}O{sub 3} (x = 0 and 0.5) ceramic samples. Rhombohedral crystal structures obtained with R3C space group show no significant changes in the lattice structures due to the close values of ionic radii of Fe{sup 3+} and Mn{sup 3+} ions. However, significant changes occur in the magnetic properties due to competing ferromagnetic (FM) and antiferromagnetic (AFM) interactions because of the presence of Fe{sup 3+} substitution. The FM double exchange interactions (DE) (Mn{sup 3+}–O–Mn{sup 4+}) appears suppressed by AFM superexchange interactions (Fe{sup 3+}–O–Mn{sup 4+}, Fe{sup 3+}–O–Fe{sup 3+}, Mn{sup 4+}–O–Mn{sup 4+}). The saturation magnetization for x = 0 has the highest value of approximately 80 emu/g at 2 K, which dropped significantly to approximately 5 emu/g at 2 K for the x = 0.5 sample. The coercivity (H{sub c}) for x = 0.5 increased from 161 Oe at 300 K to 786 Oe at 2 K compared with that of x = 0 which varied from 110 to 150 Oe. A value of H{sub c}(0) = 1.5 ± 0.04 kOe was extrapolated from the model fit to the temperature dependence of H{sub c}. The temperature-dependent {sup 57}Fe Mössbauer spectroscopy measurements show the presence of Fe in two different environments that have an AFM Fe{sup 3+}–O–Mn{sup 4+} and Fe{sup 3+/2+}–O–Fe{sup 3+/2+} coordination. The unequal fraction population of Fe ions at both AFM environments seems to increase the exchange bias effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Mechanism of Charge Transport in Cobalt and Iron Phthalocyanine Thin Films Grown by Molecular Beam Epitaxy

Cobalt phthalocyanine (CoPc), iron phthalocyanine (FePc) and their composite (CoPc-FePc) films have been grown by molecular beam epitaxy (MBE). Grazing incidence X-ray diffraction (GIXRD) and scanning electron microscope (SEM) studies showed that composite films has better structural ordering compared to individual CoPc and FePc films. The temperature dependence of resistivity (in the temperature range 25 K- 100 K) showed that composite films are metallic, while individual CoPc and FePc films are in the critical regime of metal-to-insulator (M-I) transition The composite films show very high mobility of 110 cm{sup 2} V{sup -1} s{sup -1} at room temperature i.e. nearly two order of magnitude higher compared to pure CoPc and FePc films.

36 MATERIALS SCIENCE↗

Exploring electrical conductivity anomalies across the martensite transition in Fe{sub 7}Pd{sub 3} ferromagnetic shape memory alloys: Experiments and ab-initio calculations

Conductivity in Fe{sub 7}Pd{sub 3} is characterized by an anomalous increase when traversing the face–centered–cubic (fcc) austenite to face–centered–tetragonal (fct) martensite transition, contrary to most other conventional and ferromagnetic shape memory alloys. Experiments on molecular– beam–epitaxy–grown single crystals indicate a resistivity change of ≈20% during the transformation on top of a quadratic temperature dependence reaching up to room temperature. The physical foundations of residual resistivity changes along the full Bain path are addressed by a Kubo– Greenwood approach within the framework of density functional theory. To do so, a concept to reliably extract the DC conductivities is proposed that yields reproducible results consistent with experiments. Finding that conductivity peaks in the fct phase, we identify a large density of states paired with high velocities at the Fermi level in the majority spin sub–bands in presence of minimum s–d electron scattering as underlying physical origin.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Noise Dependence on Temperature and LAr Fill Level in the MicroBooNE Time Projection Chamber

MicroBooNE is a liquid argon time projection chamber (LArTPC) in the Fermilab Booster Neutrino Beamline. In Summer of 2015 the detector was filled with liquid argon and commissioned. In this note we present the temperature and fill-level dependence of the noise measured on the wire signals. We observe the expected decrease of noise for the CMOS ASIC and the increase in wire noise due to the change in dielectric when submerged in liquid argon.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Infrared Spectral Responses of the Ocean Color Instrument (OCI) Pre-assembly and Integration

Spectral characterizations were made of the Ocean Color Instrument (OCI) short-wave infrared (SWIR) Detection Subassembly (SDS) responses (940–2260 nm) prior to their integration. Using modulated output light from a Fourier transform spectrometer, the in-band relative spectral responses of the nine different configurations of SDSs were found along with out-of-band (OOB) sensitivity. From these spectral responses, the center wavelengths (λ0), full widths at half of the maximum, full widths at 1% of the maximum, and OOB rejection ratios were determined. All spectral parameters are within requirements. There are 2–8 repeats of each configuration, and the 1 σ spread among repeats is largest for the 1250 nm and 1615 nm high-gain configurations and is greater than 1 nm. The engineering requirement is for these values to be within ±4 nm and ±10 nm, respectively, of 19 the nominal λ0. There is also a λ0 temperature dependence, which is expected. This temperature dependence is nearly a linear function of wavelength with a 9.5 × 10−3 nm K−1 relationship on average.

PACE↗

On the theory of the two-photon linear photovoltaic effect in n-GaP

A quantitative theory of the diagonal (ballistic) and nondiagonal (shift) band index contributions to the two-photon current of the linear photovoltaic effect in a semiconductor with a complex band due to the asymmetry of events of electron scattering at phonons and photons is developed. It is shown that processes caused by the simultaneous absorption of two photons do not contribute to the ballistic photocurrent in n-GaP. This is due to the fact that, in this case, there is no asymmetric distribution of the momentum of electrons excited with photons; this distribution arises upon the sequential absorption of two photons with the involvement of LO phonons. It is demonstrated that the temperature dependence of the shift contribution to the two-photon photocurrent in n-GaP is determined by the temperature dependence of the light-absorption coefficient caused by direct optical transitions of electrons between subbands X{sub 1} and X{sub 3}. It is shown that the spectral dependence of the photocurrent has a feature in the light frequency range ω → Δ/2ℏ, which is related to the hump-like shape of subband X{sub 1} in n-GaP{sup 1} and the root-type singularity of the state density determined as k{sub ω}{sup -1}= (2ℏω–Δ){sup –1/2}, where Δ is the energy gap between subbands X{sub 1} and X{sub 3}. The spectral and temperature dependences of the coefficient of absorption of linearly polarized light in n-GaP are obtained with regard to the cone-shaped lower subband of the conduction band.

36 MATERIALS SCIENCE↗

Monitoring Temperatures of Tires Using Luminescent Materials

A method of noncontact, optical monitoring of the surface temperature of a tire has been devised to enable the use of local temperature rise as an indication of potential or impending failures. The method involves the use of temperature-sensitive paint (or filler): Temperature-sensitive luminescent dye molecules or other luminescent particles are incorporated into a thin, flexible material coating the tire surface of interest. (Alternatively, in principle, the luminescent material could be incorporated directly into the tire rubber, though this approach has not yet been tested.) The coated surface is illuminated with shorter-wavelength light to excite longer-wavelength luminescence, which is observed by use of a charge-coupled-device camera or a photodetector (see Figure 1). If temporally constant illumination is used, then the temperature can be deduced from the known temperature dependence of the intensity response of the luminescence. If pulsed illumination is used, then the temperature can be deduced from the known temperature dependence of the time or frequency response of the luminescence. If sinusoidally varying illumination is used, then the temperature can be deduced from the known temperature dependence of the phase response of the luminescence. Unlike a prior method of monitoring the temperature at a fixed spot on a tire by use of a thermocouple, this method is not restricted to one spot and can, therefore, yield information on the spatial distribution of temperature: in particular, it enables the discovery of newly forming hot spots where damage may be starting. Also unlike in the thermocouple method, the measurements in this method are not vulnerable to breakage of wires in repeated flexing of the tire. Moreover, unlike in another method in which infrared radiation is monitored as an indication of surface temperature, the luminescence measurements in this method are not significantly affected by changes in infrared emissivity. This method has been demonstrated in application to the outside surface of a tire (see Figure 2), using both constant and pulsed light sources for illumination and cooled, slow-scan, gated CCD cameras for detection. For observing the temperature of the inside surface of a tire (this has not yet been done), it would probably be necessary to use fiber optics and/or windows for coupling excitation light into, and coupling luminescence out of, the interior volume.

Bencic, Timothy J↗