Real-time structure and temperature measurement of gadolinium under dynamic compression
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Duwal, Sakun [Sandia National Laboratories (SNL-NM↗
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Results for “dynamic temperature”
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Dynamic Tensile Response of a Fe–49Co–2V Alloy at Various Strain Rates and Temperatures
Soft ferromagnetic alloys are often utilized in electromagnetic applications due to their desirable magnetic properties. In support of these applications, the ferromagnetic alloys are also required to bear mechanical load under various loading and environmental conditions. In this study, a Fe–49Co–2V alloy was dynamically characterized in tension with a Kolsky tension bar and a Drop–Hopkinson bar at various strain rates and temperatures. Dynamic tensile stress–strain curves of the Fe–49Co–2V alloy were obtained at strain rates ranging from 40 to 230 s -1 and temperatures from - 100 to 100 °C. All dynamic tensile stress–strain curves exhibited an initial linear elastic response to an upper yield followed by Lüders band response and then a nearly linear work-hardening behavior. The yield strength of this material was found to be sensitive to both strain rate and temperature, whereas the hardening rate was independent of strain rate or temperature. The Fe–49Co–2V alloy exhibited a feature of brittle fracture in tension under dynamic loading with no necking being observed.
36 MATERIALS SCIENCE↗
Inter-ELM pedestal turbulence dynamics dependence on q 95 and temperature gradient
A series of dedicated experiments from DIII-D tokamak provide spatially and temporally resolved measurements of electron density and temperature, and multiscale and multichannel fluctuations over a wide range of conditions. Measurements of long wavelength density fluctuations in the type-I ELMing H-mode pedestal routinely revealed a coexistence of multiple instabilities that exhibit dramatic different dynamic behaviors as q 95 and temperature gradient are varied, apparently responsible for limiting pedestal temperature profiles. Two distinct frequency bands of density fluctuations are modulated with ELM cycle with frequency above 200kHz propagating in the electron diamagnetic direction in the lab frame (electron mode) and below 200kHz propagating in the ion diamagnetic direction (ion mode). The electron mode amplitude peaks near the electron temperature gradient region and increases with q 95 which seems to be correlated with the increased χ e at higher q 95 , similar to the characteristics expected for Micro-tearing Mode (MTM). At higher q 95 , during the inter-ELM period, the ion mode decays at later phase of the ELM cycle. Consistently, the poloidal correlation length of the ion mode is also found to reduce which suggests the possible E×B flow shear suppression of ion mode at later phase of the ELM cycle as the Er well recovers. In contrast, the electron mode grows during the ELM cycle and reaches saturation at around 50-60% of ELM period. Linear gyrokinetic simulations find the MTMs as the most unstable mode in the pedestal electron temperature gradient region. The higher q 95 and lower magnetic shear destabilize MTMs. These observations provide key insights of the underlying physics of multifield properties and rich dataset of experimental 'fingerprints' that enable new tests of the theoretical pedestal models and lead to developing a predictive model for pedestal formation on ITER and future burning plasma experiments.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Temperature Dependent Early-Stage Oxidation Dynamics of Cu(100) Film with Faceted Holes
Fundamental understanding of surface oxidation dynamics is critical for rational corrosion protection and advanced manufacturing of nanostructured oxides. In situ environmental TEM (ETEM) provides high spatial (nano- to atomic- scale) and temporal (< 0.1 s) resolution to investigate the early-stage oxidation/corrosion dynamics of metals and alloys. Thin samples with facets are widely used to enable cross-sectional observation of the oxidation dynamics in ETEM. However, how different facet orientations oxidize under the same conditions, and how these facets change the oxidation process, has not been investigated before. Here, using in situ ETEM, we systematically compare the oxidation dynamics of Cu(001) thin films, with faceted holes exposing {100} and {110} facets at temperatures ranging from 250–600 °C under 0.03 Pa O 2 . Oxidation preference is observed to change, from Cu(110) facets at lower temperatures to Cu(100) facets at ~ 500 °C. Oxide growth mechanisms change from outward growth on Cu 2 O surfaces at low temperatures, to inward growth on Cu-Cu 2 O interfaces at high temperatures. At high temperatures (500–600 °C), a rod-like Cu 2 O morphology is observed, with side facets of ~ {024} and top facets of {100} on Cu(100). This differs from the square-shaped Cu 2 O exposing {110} facets formed on Cu(001) surfaces. Rod-like oxides exhibit directional growth along their lengths with linear growth rates, regardless of rod length and width. This suggests that O from Cu(001) surfaces, rather than Cu(100) facets, serves as an O source for oxide growth. These results show a direct comparison of oxidation at different orientations with temperature, underscoring the temperature dependence of oxidation preference. Our results also suggest future in situ ETEM experiments viewing oxidation corrosion cross-sectionally should be cautious when oxide size is comparable with sample thickness, as the oxidizing mechanism may change due to sample thickness.
36 MATERIALS SCIENCE↗
Spatially resolved phase transformation mapping in 410 stainless steel during additive manufacturing visualized via real-time infrared data
Here, in this study, we demonstrate that spatially resolved cooling curves derived from real-time infrared (IR) thermography during additive manufacturing (AM) can capture spatial variations in phase transformation temperatures through cooling curve analysis (CCA). Using this approach, we show that during laser hot-wire deposition of 410 stainless steel (410SS), the martensite start temperature (M s ) evolves dynamically throughout the build. The M s temperature is spatially nonuniform, ranging from 185 °C to 348 °C, with the lowest values toward the build center and higher values toward the upper region of the deposit. In the lower portion of the build, no M s inflection is detected via CCA, consistent with transformation occurring earlier during thermal cycling followed by tempering during subsequent thermal cycles. These trends in M s are corroborated by characterizing the microstructure by electron backscatter diffraction (EBSD). Traditionally, M s is assumed to be constant, and a single interpass temperature is applied during both deposition and residual stress modeling. Our results demonstrate that IR-derived cooling curves provide a route to spatially and temporally resolved transformation temperature tracking for dynamic interpass control and improved residual-stress modeling.
Additive manufacturing↗
Dynamic tunability of phase-change material transition temperatures using ions for thermal energy storage
Thermal energy storage (TES) based on phase-change materials (PCMs) has many current and potential applications, such as climate control in buildings, thermal management for batteries and electronics, thermal textiles, and transportation of pharmaceuticals. Despite its promise, the adoption of TES has been limited, in part due to limited tunability of the transition temperature, which hinders TES performance for varying use temperatures. Transition temperature tuning of a material using an external stimulus, such as pressure or an electric field, typically requires very large stimuli. To circumvent this problem, here, we report on the dynamic transition temperature tunability of a PCM using ions. We achieve a transition temperature tunability up to 6°C in polyethylene glycol (PEG) by using the salt lithium oxalatodifluoroborate at a low voltage of 2.5 V, which may enable simpler and safer devices/system designs. We also explain the thermal properties of the salt/PCM solution using the Flory-Huggins theory.
25 ENERGY STORAGE↗
Effect of static local distortions vs. dynamic motions on the stability and band gaps of cubic oxide and halide perovskites
Ternary ABX 3 perovskites made of corner-sharing BX 6 octahedra have long featured prominently in solid-state chemistry and condensed matter physics. Still, the joint understanding of their two main subgroups—halides and oxides—has not been fully developed. Indeed, unlike the case in simpler compounds having a single, robust repeated motif (“monomorphous”), certain cubic perovskites can manifest a non-thermal (= intrinsic) distribution of local motifs (“polymorphous networks”). Such static deformations can include positional degrees of freedom (e.g., atomic displacements and octahedral tilting) or magnetic moment degrees of freedom in paramagnets. Unlike thermal motion, such static distortions do not time-average to zero, being an expression of the intrinsic symmetry breaking preference of the chemical bonding. Here, the present study compares electronic structure features of oxide and halide perovskites starting from the static polymorphous distribution of motifs described by Density Functional Theory (DFT) minimization of the internal energy, continuing to finite temperature thermal disorder modeled via finite temperature DFT molecular dynamics. We find that (i) different oxide vs. halide ABX 3 compounds adopt different energy-lowering symmetry-breaking modes. The calculated pair distribution function (PDF) of SrTiO 3 from the first-principles agrees with recently measured PDF. (ii) In both oxides and halides, such static distortions lead to band gap blueshifts with respect to undistorted cubic Pm-3m structure. (iii) For oxide perovskites, high-temperature molecular dynamics simulations initiated from the statically distorted polymorphous structures reveal that the thermally-induced distortions can lead to a band gap redshift. (iv) In contrast, for cubic halide perovskite CsPbI 3 , both the intrinsic distortions and the thermal distortions contribute in tandem to band gap blueshift, the former, intrinsic effect being dominant. (v) In the oxide SrTiO 3 and CaTiO 3 (but not in halide) perovskites, octahedral tilting leads to the emergence of a distinct Γ–Γ direct band gap component as a secondary valley minimum to the well-known indirect R–Γ gap. Understanding such intrinsic vs. thermal effects on oxide vs. halide perovskites holds the potential for designing target electronic properties.
36 MATERIALS SCIENCE↗
A Forward Feedback Control Scheme for a Solar Thermochemical Moving Bed Counter-Current Flow Reactor
Abstract Pelletized thermochemical energy storage media has a potential for long-duration energy storage. Production of solid-state energy storage media can be done within a cavity chemical reactor that captures concentrated solar radiation from a solar thermal field. The temperature stability of a solar reactor is directly influenced by the solar flux intercepted. This paper presents a low-order physical model to simulate the dynamic response of temperature inside a tubular plug-flow reactor prototype. Solid granular particles are fed to the reactor from the top whereas a counter-current flowing gas enters the reactor from the bottom. An in-house code was developed to model transient heat transfer of the reactor wall, gas, and moving particles. The model was preliminarily validated with packed beds for different temperature ranges and two gas flowrates. Dynamic response of the reactor temperature is simulated for different input power and gas/particle flowrates. The results show that the system response can be controlled efficiently by utilizing input power (solar flux) as a control parameter. A conventional proportional integral (PI) controller is designed to control the temperature inside the reactor and to maintain it during the solar flux intermittency. The controller parameters are tuned using the Ziegler–Nichols method to ensure optimal system response. The results show that the feedback control model is successful in tracking different reference reactor temperatures within a reasonable settling time of 30 min and eliminated overshoot. This study can be extended to include a hybrid reactor with a multi-input, multi-output variable system.
Energy & Fuels↗
Interplay of molecular dynamics and radiative decay of a TADF emitter in a glass-forming liquid
Herein we investigate the role of molecular dynamics in the luminescent properties of a prototypical thermally activated delayed fluorescence (TADF) emitter, NAI-DMAC, in solution using a combination of temperature dependent time-resolved photoluminescence and absorption spectroscopies. We use a glass forming liquid, 2-methylfuran, to introduce an abrupt change in the temperature dependent diffusion dynamics of the solvent and examine the influence this has on the emission intensity of NAI-DMAC molecules. Comparison of experiment with first principles molecular dynamics simulations reveals that the emission intensity of NAI-DMAC molecules follows the temperature-dependent self-diffusion dynamics of the solvent. A marked reduction of emission intensity is observed as the temperature decreases toward the glass transition because the rate at which NAI-DMAC molecules can access emissive molecular conformations is greatly reduced. Below the glass transition, the diffusion dynamics of the solvent changes more slowly with temperature, which causes the emission intensity to decrease more slowly as well. The combination of experiment and computation suggests a pathway by which TADF emitters may transiently access a distribution of conformational states and avoid the need for an average conformation that strikes a balance between lower singlet–triplet energy splittings versus higher emission probabilities.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Temperature effects on the nanoscale thermoelastic response of a SiO2 membrane
We crossed two femtosecond extreme ultraviolet (EUV) pulses on a 100 nm thick amorphous membrane of SiO2, generating transient gratings (TGs) of light intensity with 84 nm spatial periodicity. The EUV TG excitation gave rise to the efficient generation of Lamb waves (LWs) and of a temperature grating, whose dynamics was studied at two different initial sample temperatures, 50 and 300 K. The short penetration depth of the EUV excitation pulses turned into a strong non-uniformity in the actual temperature as a function of the depth from the sample surface. At the lowest temperature, the LW frequencies presented a sizable shift in time due to the thermal equilibration along the membrane thickness. The analysis of the EUV TG waveforms allowed us to determine the decay time of the thermal grating and the sound attenuation coefficient, both found in reasonable agreement with the literature. The results show how EUV TG can provide information of non-equilibrium thermoelastic dynamics in thin membranes transparent to optical radiation.
Materials Science↗
High-Temperature Mobility of Tungsten Grain Boundaries
The objective of this study is to assess the effect of hydrogen isotopes on mechanical properties of tungsten relevant to first-wall applications in a tokamak. We report progress on calculation of the mobility of tungsten grain boundaries at high temperature, a key property in the process of recrystallization. In prior work we studied tungsten grain boundary properties such as the energies of boundaries with various orientations and misorientations, including energies of grain boundary phases that differ in structure from those at low temperature. We have calculated properties associated with the grain boundary mobility including the response of grain boundaries to applied shear stress. Here we report direct calculation of the motion of curved grain boundaries at high temperature using molecular dynamics. We compute how the mobility increases with temperature and how the mobility depends on the grain boundary misorientation. These calculations form baseline data to calculate the change when hydrogen or other defects are present.
36 MATERIALS SCIENCE↗
Machine learning molecular dynamics simulations toward exploration of high-temperature properties of nuclear fuel materials: case study of thorium dioxide
Predicting materials properties of nuclear fuel compounds is a challenging task in materials science. Their thermodynamical behaviors around and above the operational temperature are essential for the design of nuclear reactors. However, they are not easy to measure, because the target temperature range is too high to perform various standard experiments safely and accurately. Moreover, theoretical methods such as first-principles calculations also suffer from the computational limitations in calculating thermodynamical properties due to their high calculation-costs and complicated electronic structures stemming from f-orbital occupations of valence electrons in actinide elements. Here, we demonstrate, for the first time, machine-learning molecular-dynamics to theoretically explore high-temperature thermodynamical properties of a nuclear fuel material, thorium dioxide. The target compound satisfies first-principles calculation accuracy because f-electron occupation coincidentally diminishes and the scheme meets sampling sufficiency because it works at the computational cost of classical molecular-dynamics levels. We prepare a set of training data using first-principles molecular dynamics with small number of atoms, which cannot directly evaluate thermodynamical properties but captures essential atomistic dynamics at the high temperature range. Then, we construct a machine-learning molecular-dynamics potential and carry out large-scale molecular-dynamics calculations. Consequently, we successfully access two kinds of thermodynamic phase transitions, namely the melting and the anomalous λ transition induced by large diffusions of oxygen atoms. Furthermore, we quantitatively reproduce various experimental data in the best agreement manner by selecting a density functional scheme known as SCAN. Our results suggest that the present scale-up simulation-scheme using machine-learning techniques opens up a new pathway on theoretical studies of not only nuclear fuel compounds, but also a variety of similar materials that contain both heavy and light elements, like thorium dioxide.
74 ATOMIC AND MOLECULAR PHYSICS↗
Nonideal mixing effects in warm dense matter studied with first-principles computer simulations
Here, we study nonideal mixing effects in the regime of warm dense matter (WDM) by computing the shock Hugoniot curves of BN, MgO, and MgSiO 3 . First, we derive these curves from the equations of state (EOS) of the fully interacting systems, which were obtained using a combination of path integral Monte Carlo calculations at high temperature and density functional molecular dynamics simulations at lower temperatures. We then use the ideal mixing approximation at constant pressure and temperature to rederive these Hugoniot curves from the EOS tables of the individual elements. We find that the linear mixing approximation works remarkably well at temperatures above ~2 × 10 5 K, where the shock compression ratio exceeds ~3.2. The shape of the Hugoniot curve of each compound is well reproduced. Regions of increased shock compression, which emerge because of the ionization of L and K shell electrons, are well represented, and the maximum compression ratio of the Hugoniot curves is reproduced with high precision. Some deviations are seen near the onset of the L shell ionization regime, where ionization equilibrium in the fully interacting system cannot be well reproduced by the ideal mixing approximation. This approximation also breaks down at lower temperatures, where chemical bonds play an increasingly important role. However, the results imply that the equilibrium properties of binary and ternary mixtures in the regime of WDM can be derived from the EOS tables of the individual elements. This significantly simplifies the characterization of binary and ternary mixtures in the WDM and plasma phases, which otherwise requires large numbers of more computationally expensive first-principles computer simulations.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Impact of Thermal Stress on Attachment and Stability of High Temperature Strain Sensors
Static and dynamic strain sensing is required in high-temperature (HT), harsh-environments (HE) for industrial, aerospace, and energy sector applications to ensure equipment and process safety, reduce the cost of operation and maintenance, and increase process efficiency. Challenges that arise in HT HE sensing applications include device mounting, packaging, integrity, and stability to HT HE conditions. In previously reported work, static and dynamic strain surface acoustic wave resonator (SAWR) sensors were fabricated on langasite (LGS) and mounted on Inconel 625 strain beams for wireless testing up to 400°C. In this work, it has been identified that after subjecting the mounted SAWR strain sensor to thermal cycling between 100°C and 425°C, the measured sensitivity to dynamic strain decreased by 73% due to cracking at the adhesive/LGS interface, further deteriorating after additional thermal cycles. Strain modeling of the mounted LGS sensor chip up to 400°C revealed the existence of concentrated strain at the borders of the LGS chip. Microcracks caused by dicing make the chip boarders the most susceptible location for cracks to initiate when the sensor is subjected to thermal stress. In an attempt to mitigate the high strain at the LGS chip borders due to heating, adhesive shaping is proposed in this work. Simulations indicate a strain reduction of 50% at the border is achieved using both circular and triangular adhesive shapes, while also reducing the maximum strain over the entire adhesive/LGS interface by around 30%. Furthermore, the technique is thus promising for improving the integrity, reliability, and stability of static and dynamic strain sensors, particularly while operating under HT HE with several hundreddegree Celsius temperature excursions.
47 OTHER INSTRUMENTATION↗
Correlation between the temperature evolution of the interfacial region and the growing dynamic cooperativity length scale
Here, we study experimentally the temperature evolution of the thickness of the interfacial layer, L int (T), between bulk matrices and the surface of nanoparticles in nanocomposites through broadband dielectric spectroscopy. Analyses revealed a power-law dependence between the logarithm of structural relaxation time in the interfacial layer, τ int (T), and the L int (T): ln τ i n t ( T ) / τ 0 ∝ L i n t β ( T ) / T , with τ 0 ~ 10 –12 s, and β index ~0.67 at high temperatures and ~1.7 at temperatures close to the glass transition temperature. In addition, our analysis revealed that the L int (T) is comparable to the length scale of dynamic heterogeneity estimated from previous nonlinear dielectric measurements and the four-point NMR [ξ NMR (T)], with L int (T) ~ ξ NMR (T). These observations may suggest a direct correlation between the L int (T) and the size of the cooperatively rearranging regions and have strong implications for understanding the dynamic heterogeneity and cooperativity in supercool liquids and their role in interfacial dynamics.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Mapping protein dynamics at high spatial resolution with temperature-jump X-ray crystallography
Understanding and controlling protein motion at atomic resolution is a hallmark challenge for structural biologists and protein engineers because conformational dynamics are essential for complex functions such as enzyme catalysis and allosteric regulation. Time-resolved crystallography offers a window into protein motions, yet without a universal perturbation to initiate conformational changes the method has been limited in scope. Here we couple a solvent-based temperature jump with time-resolved crystallography to visualize structural motions in lysozyme, a dynamic enzyme. We observed widespread atomic vibrations on the nanosecond timescale, which evolve on the submillisecond timescale into localized structural fluctuations that are coupled to the active site. An orthogonal perturbation to the enzyme, inhibitor binding, altered these dynamics by blocking key motions that allow energy to dissipate from vibrations into functional movements linked to the catalytic cycle. Because temperature jump is a universal method for perturbing molecular motion, the method demonstrated here is broadly applicable for studying protein dynamics.
59 BASIC BIOLOGICAL SCIENCES↗
Investigation of the Effect of Temperature on the Structure of SARS-CoV-2 Spike Protein by Molecular Dynamics Simulations
Statistical and epidemiological data imply temperature sensitivity of the SARS-CoV2 coronavirus. However, the molecular level understanding of the virus structure at different temperature is still not clear. Spike protein is the outermost structural protein of the SARS-CoV-2 virus which interacts with the Angiotensin Converting Enzyme 2 (ACE2), a human receptor, and enters the respiratory system. In this study, we performed an all atom molecular dynamics simulation to study the effect of temperature on the structure of the Spike protein. After 200 ns of simulation at different temperatures, we came across some interesting phenomena exhibited by the protein. We found that the solvent exposed domain of Spike protein, namely S1, is more mobile than the transmembrane domain, S2. Structural studies implied the presence of several charged residues on the surface of N-terminal Domain of S1 which are optimally oriented at 10– 30°C. Bioinformatics analyses indicated that it is capable of binding to other human receptors and should not be disregarded. Additionally, we found that receptor binding motif (RBM), present on the receptor binding domain (RBD) of S1, begins to close around temperature of 40°C and attains a completely closed conformation at 50°C. We also found that the presence of glycan moieties did not influence the observed protein dynamics. Nevertheless, the closed conformation disables its ability to bind to ACE2, due to the burying of its receptor binding residues. Our results clearly show that there are active and inactive states of the protein at different temperatures. This would not only prove beneficial for understanding the fundamental nature of the virus, but would be also useful in the development of vaccines and therapeutics.
59 BASIC BIOLOGICAL SCIENCES↗
Computational Thermal Hydraulics of a High-Performance Low-Enriched-Uranium Annular Target for HFIR Irradiation
Molybdenum-99 has historically been generated via isolation from fissioned highly enriched uranium (HEU) targets. Here, this isotope is in high demand due to its daily use across the world in radiopharmaceutical medical procedures. The primary objective of this work was to design and analyze an experimental target assembly containing one low-enriched-uranium (LEU) annular target for irradiation at the High Flux Isotope Reactor (HFIR). Efforts included incorporating spatially dependent energy sources from neutron and gamma interactions, quantifying thermal contact conductance at material interfaces, performing grid-independent studies, comparing turbulence models, and simulating various steady-state and transient scenarios relevant for irradiation qualification and eventual insertion. These models provide velocity, pressure, and temperature distributions in both space and time. Such results enable the selection of an appropriate irradiation location, fission rate density, and flow-limiting orifice size and demonstrate compliance with HFIR safety requirements such that insertion into the reactor can be approved. This analysis shows that across all scenarios, wetted surface temperatures remain below the coolant saturation temperature with no net vapor formation in the coolant. In every scenario, all components stay below 30% of the aluminum 6061 melting temperature. Computational fluid dynamics and system-level models predict peak target temperatures that agree within 4%, though the predicted axial location of the peak differs by about 10% of the heated length due to differences in flow development length. These results de-risk the irradiation of LEU (annular targets) and strengthen a domestic, HEU-independent 99 Mo supply by providing important fuel performance data to form the foundation for a robust licensing basis.
Molybdenum-99↗