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1,608 records · Page 90

Anomalous elastic softening in ferroelectric hafnia under pressure

his study employs first-principles density-functional theory (DFT) calculations to explore the elastic and mechanical properties of ferroelectric hafnia (HfO 2 ) in its polar orthorhombic 𝑃⁢𝑐⁢𝑎⁢2 1 phase under varying hydrostatic pressure conditions up to 30 GPa. Utilizing a plane-wave basis set and Perdew-Burke-Ernzerhof generalized-gradient approximation for solids in our DFT calculations, we investigate both pure and yttrium-substituted HfO 2 . Our findings reveal an anomalous reduction in the 𝐶 33 component of the elastic tensor with increasing pressure, which becomes significant above 15 GPa and signals a potential pressure-driven structural phase transition at higher pressure. The analysis of atomic displacements under pressure sheds light on the unusual mechanical behavior and phase stability of this material. Additionally, we observe a transition from an indirect band gap to a direct band gap with increasing pressure, which could have significant implications for optical applications. Here, the effects of yttrium substitution on the mechanical and electronic properties are further examined, revealing that yttrium substitution softens the elastic response of this material and reduces the electronic band gap. These results enhance our understanding of elastic and mechanical responses of ferroelectric hafnia and its potential for applications in microelectronics, piezoelectric devices, and nonvolatile ferroelectric random-access memories. Further experimental validation is recommended to confirm our predictions and explore the practical implications of the observed phase transitions and electronic behavior of the ferroelectric hafnia under high-pressure conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Para-particle oscillator simulations on a trapped-ion quantum computer

Deformed oscillators allow for a generalization of the standard fermions and bosons, namely, for the description of para-particles. Such particles remain hypothetical and unobserved in nature; yet, they can model physical phenomena, such as topological phases of matter. Here, we report the digital quantum simulation of para-particle oscillators by mapping para-particle states to the state of a qubit register, which allows us to identify the para-particle oscillator Hamiltonian as an XY model and further digitize the system onto a universal set of gates. In both instances, the gate depth grows polynomially with the number of qubits used. To establish the validity of our results, we experimentally simulate the dynamics of para-fermions and para-bosons, demonstrating full control of para-particle oscillators on a quantum computer. Furthermore, we compare the overall performance of the digital simulation of dynamics of the driven para-Fermi oscillator to a recent analog quantum simulation result.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Strain-Modulated Exciton Localization and Enhanced Emission in Multilayer GaSe

Strain engineering is one of the most effective routes for tuning the electrical and optical properties of two-dimensional layered materials. Besides reproducing the results of other groups on the tunability and photoluminescence (PL) enhancement of free and bound excitons under mechanical deformation or thermal effects, we systematically studied the mechanical strain (wrinkle) and local thermal strain (laser heating) effects on the PL lifetime and polarization in GaSe multilayers and their interplay, revealing their coupled impact on excitonic dynamics. Here, the PL intensity of localized excitons in the wrinkle region of GaSe increases superlinearly with the excitation laser power. The polarization effect has been observed for the bound exciton in GaSe under mechanical strain, but not in GaSe under thermal strain. Fluorescence lifetime imaging (FLIM) measurements reveal strain-tunable lifetimes for both free and bound excitons, and the lifetime of the bound exciton is longer than the free exciton in the mechanical strain region, correlating with the enhanced emission of the bound exciton. These results highlight previously uncharacterized optoelectronic tunability in GaSe and broaden the design space for strain (or thermally)-controlled 2D layered devices.

, GaSe, Exciton localization↗

Alternate paddle configuration for improved wear resistance in the saltstone mixer

The Saltstone Production Facility has a 10-inch Readco-Kurimoto continuous mixer that mixes the premix dry feeds and low-level waste salt solution to make fresh (uncured) saltstone. Inspection of the mixer in January 2013 showed significant wear on the third, fourth and fifth paddle pairs after the conveying augers. A 2-inch Readco-Kurimoto continuous mixer was used to test alternate paddle configurations for use in the 10-inch mixer to decrease the wear rate on the paddles. Two wear tests were conducted to investigate a method of reducing wear on the mixer paddles. The first test (wear test 2a) had a paddle configuration similar to the currently installed 10-inch mixer in the SPF. This test established baseline wear. The second test (wear test 2b) had a reconfigured paddle arrangement that replaced the flat paddles with helical paddles for paddle pairs 2 - 6 and aligned paddle pair 1 with the augers. The intent of the reconfiguration was to more effectively convey the partially wetted dry feeds through the transition region and into the liquid feed where paddle wear is reduced due to dry feeds and salt solution being mixed at the intended water to premix ratio. The design of the helical paddles provides conveyance through the transition region to the liquid feed inlet. The alignment with the auger is aimed to provide a smoother transition (minimizing the discontinuity between the auger and paddle pair 1) into the downstream paddles. A soft metal with low wear resistance (6000 series aluminum) was used for the wear testing paddles to determine wear patterns while minimizing run time and maximizing wear rate. For the two paddle configurations tested using the scaled 2-inch Readco-Kurimoto continuous mixer, with the first six paddles after the augers replaced by the wear paddles and the remaining paddles were stainless steel. Since the 10-inch SPF mixer is designed with the liquid inlet centered over paddle pairs 5 and 6, the scaled 2-inch mixer was configured the same way. The wear rate from wear test 2a was approximately double the wear rate from wear test 2b for paddle pairs 4 and 5. For both configurations, there was little or no wear on paddle pairs 1, 2, 3 and 6 based on mass change, indicating that the un-wetted and fully wetted premix materials cause less wear than the partially wetted premix. Additionally, inspection of the wear surface of the paddles showed more deformation on the flat paddles than the helical paddles which was consistent with the wear rates. Aligning of the auger discharge flight with paddle pair 1 resulted in a lower wear rate paddle pair 1 rather than having them misaligned with the feed augers. During the paddle wear tests, polishing wear was observed on the inside barrel of the mixer. The polishing wear is evident on the upper housing clamshell and the lower housing clamshell primarily at paddle pairs 4 and 5, which is the transition region of the mixer. Wear on the mixer barrel increases the space between the paddles and the barrel, resulting in increased grout build up on the barrel. Since the mixer barrel cannot be reconfigured or replaced in the SPF, the method for mitigating wear on the barrel is to move the more viscous grout through the transition region as quickly as possible. In addition, the location of the liquid inlet does not allow for sufficient cleaning of the mixer since residual grout remains on paddle pairs 1 - 4. As the paddles continue to wear and the self-cleaning capability of the paddles is lost, the lack of sufficient flushing would aid in grout build up between the barrel and the paddles which could eventually lead to decreased throughput capacity of the dry feeds. Changing the paddle configuration from flat to helical resulted in no change to the rheological properties of the grout mixture. Both tests produced a grout that is within the processing range of the SPF. Based on the results of this testing, it is recommended for the currently installed SPF mixer that paddle pairs 1 through 6 be helical rather than flat, with the paddle pair 1 aligned with the feed augers in order to minimize the wear occurring in the SPF mixer. Based on the results of this testing, it is recommended that the mixer be inspected and critical measurements be taken whenever the SPF processing schedule allows in order to establish a wear rate of the 10-inch mixer paddles.5 Based on these measurements, the lifetime of paddles in the transition region can be established in order to set up a maintenance schedule for the mixer. Since replacing the entire mixer is very expensive and time intensive, replacing the worn paddles after a specific time period would allow for planned shutdowns as well as process optimization such that the mixer throughput is not compromised. In addition, further testing should be performed to determine an alternate liquid inlet location to better flush the mixer of residual grout at the end of processing. Sufficiently cleaning the mixer will help eliminate another potential source of wear. Another potential method for reducing the wear rate in the mixer is to reduce the mixer speed without affecting the throughput capacity. Since wear rate is a function of impact velocity of the grout and mixing paddles, testing could be done using the 2-inch mixer determine the optimum mixer speed to reduce wear but not adversely impact facility operations (e.g. throughput capacity and grout properties).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

High Temperature Erosion Modeling in Particle Based CSP Systems

1. Introduction. Wear and erosion damage of materials from solid particle and surface interactions is a major issue in various industries. Although more common in mining and oil and gas production, erosion is becoming a critical issue in renewable technologies as well such as particle based concentrated solar thermal power (CSP) systems. In particle based CSP systems, solid particles are used to absorb solar energy and as thermal storage. However, these particles may cause significant amount of wear to system components while through the system at high temperatures. This damage can be costly, and therefore, requires a greater understanding of solid particle erosion in CSP systems. Throughout the years, models and tools have been developed to predict and control erosion in industries such as oil and gas production. However, these erosion models and erosion prediction tools have been mainly developed based on erosion data for much higher velocities and lower temperatures, i.e. the operating conditions for which the existing models have been built are not pertinent to those expected in CSP system. It is known that erosion depends on many factors such as material properties, erodent particle properties, and particle impact speed and angle. However, the effect of temperature on erosion is not vastly investigated. In this work, a temperature-based correlation is introduced that will be used to modify the existing erosion models to predict erosion rates at velocities and temperatures relevant to Gen3 CSP systems. The existing models are first validated against erosion experiments run at low temperatures and low velocities. Subsequently, a temperature correction term is developed that can extend the existing models to high temperatures, based on the available experimental data showing the effect of temperature on impact erosion. 2. Erosion Models. Continuing sequence of impacts from solid particles on surfaces would result in loss of material due to mechanical interaction between solid surface and particles. Erosion equations have been developed to predict erosion under different conditions and erosion mechanism, including cutting and deformation erosion. These models are mainly either mechanistic, empirical, and semi-mechanistic models, when the latter combine the theory of the erosion mechanism and particle motion with the available experimental data. One of the first empirical correlation was introduced by American Petroleum Institute (API) Recommended Practice (RP) 14E [1]. This correlation was very conservative, and several improved empirical and semi-mechanistic equations were developed in the years following. More recently, the models introduced by Erosion/Corrosion Research Center (E/CRC) at the University of Tulsa and Arabnejad. et al. [2] are frequently used in the literature and industry, as they account for many parameters affecting erosion including particle impact speed and angle, material density and hardness, and particle size and shape. However, both these models were developed based on data at relatively high velocities and also do not take into account any mechanical changes in material associated with thermal cycling at high temperatures. 3. Erosion Prediction at High Temperatures. In this work, the accuracy of Arabnejad et al. model and E/CRC model is investigated to predict impact erosion at conditions relevant to Gen3 CSP systems. Two significant deviations expected in Gen3 systems compared to operating conditions used to build these models are particle impact velocities and system temperature. As a first step, the performance of these models was validated at low velocities and temperatures. Impact erosion experiments were conducted on SS316 coupons using HSP 40/70 ceramic particles. Assuming particle rate of 1 kg/s/m, 0.0254 m of particle curtain thickness, and particle velocity of 1.5 m/s in the system, an overall erosion of 0.59 mm/year was calculated. The experimental results were subsequently compared to those from computational simulations and erosion of 0.47 mm/year was obtained using the Arabnejad et al. model. The results indicated that the models work well at low velocities and low temperature conditions. To account for temperature effect, a mathematical correlation was developed using data published by DUCOM [3] for Inconel 600 eroded by alumina particles at high velocities. The correlation was applied to both Arabnejad et. al model and the E/CRC model. The prediction results from these modified models were within 20% of this experimental data. Predictions of of erosion by the modified E/CRC model at three different temperatures are made. Similar to the calculation at low temperature, a typical CSP system with 1 kg/s/m of particle flow rate per unit length of the particle curtain and a curtain thickness of 0.0254 m is assumed. The annual thickness loss calculations were run for different particle impact velocities, assuming a uniform particle impact area equal to the cross-sectional area of the curtain (particle-particle interactions and dispersion of particles are not considered in obtaining the results). It is observed that erosion increases exponentially as temperature increases. Furthermore, it is also noted that, erosion changes non-linearly with impact velocity. Currently, experiments are also being conducted to measure erosion of SS316 at 800 ºC with HSP 40/70 particles at low impact velocities. We expect to use the results from high temperature testing to further improve the temperature correlation function. Similar models are also being developed for abrasion erosion resulting from particle sliding along the surfaces as well as attrition from particle to particle and particle to surface interactions. References. [1] Institute, A. P. (1991). API Recommended Practice for Design and Installation of Offshore Production Platform Piping System, API RP 14E. [2] Arabnejad, H., Mansouri, A., Shirazi, S. A., and McLaury, B. S. (2015a). Development of mechanistic erosion equation for solid particles. Wear, 332–333, 1044–1050. http://doi.org/10.1016/j.wear.2015.01.031. [3] https://ducom.com/high-temperature-erosion-evaluating-sample-wear/

14 SOLAR ENERGY↗

Impact of the neutron star crust on the tidal polarizability

The first direct detection of a binary neutron star merger by the LIGO Scientific Collaboration and the Virgo Collaboration (LIGO-Virgo) has opened the brand new era of multimessenger astronomy. Here, this historic detection has been instrumental in providing initial constraints on the tidal polarizability (or deformability) of neutron stars. In turn, the tidal polarizability—an observable highly sensitive to stellar compactness—has been used to impose limits on stellar radii and ultimately on the underlying equation of state (EOS). Besides its strong dependence on the stellar compactness, the tidal polarizability is also sensitive to the second tidal Love number k 2 . It is the main purpose of this paper to perform a detailed study of k 2 which, for a given compactness parameter, encodes the entire sensitivity of the tidal polarizability to the underlying equation of state. In particular, we examine the important role that the crustal component of the EOS plays in the determination of k 2 . A set of realistic models of the equation of state that yield an accurate description of the properties of finite nuclei support neutron stars of two solar masses and provide a Lorentz covariant extrapolation to dense matter are used to solve both the Tolman-Oppenheimer-Volkoff and the differential equations for the induced quadrupole gravitational field from which k 2 is extracted. Given that the tidal polarizability scales as the fifth power of the compactness parameter, a universal relation exists among the tidal polarizability and the compactness parameter that is highly insensitive to the underlying equation of state. Thus, besides an extraction of the tidal polarizabilities, a measurement of the individual stellar masses is also required to impact the mass-radius relation. However, we observe a strong sensitivity of the second Love number to the underlying equation of state—particularly to the contribution from the inner crust. Although by itself the tidal polarizability cannot contribute to the determination of the mass-radius relation, future detections of binary neutron star mergers by the LIGO-Virgo Collaborations during the third observing run and beyond are poised to provide significant constraints on both the tidal polarizabilities and the masses of the individual stars, and thus ultimately on the mass-radius relation. Yet, subleading corrections to the tidal polarizability are encoded in the second Love number k 2 , which displays a large sensitivity to the entire—crust-plus-core—equation of state.

79 ASTRONOMY AND ASTROPHYSICS↗