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At least 631 records · Page 35

A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy

Ferritic-martensitic steels, such as T91, are candidate materials for high-temperature applications, including superheaters, heat exchangers, and advanced nuclear reactors. Considering these alloys’ wide applications, an atomistic understanding of the underlying mechanisms responsible for their excellent mechano-chemical properties is crucial. Here, we developed a modified embedded-atom method (MEAM) potential for the Fe-Cr-Si-Mo quaternary alloy system—i.e., four major elements of T91—using a multi-objective optimization approach to fit thermomechanical properties reported using density functional theory (DFT) calculations and experimental measurements. Elastic constants calculated using the proposed potential for binary interactions agreed well with ab initio calculations. Furthermore, the computed thermal expansion and self-diffusion coefficients employing this potential are in good agreement with other studies. This potential will offer insightful atomistic knowledge to design alloys for use in harsh environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dynamical Scaling Reveals Topological Defects and Anomalous Evolution of a Photoinduced Phase Transition

Nonequilibrium states of quantum materials can exhibit exotic properties and enable unprecedented functionality and applications. These transient states are inherently inhomogeneous, characterized by the formation of topologically protected structures, requiring nanometer spatial resolution on femtosecond timescales to resolve their evolution. Using ultrafast total x-ray scattering at a free electron laser and a sophisticated scaling analysis, we gain unique access to the dynamics on the relevant mesoscopic lengthscales. Our results provide direct evidence that ultrafast excitation of LaTe$_3$ leads to formation of topological vortex strings of the charge density wave. These dislocations of the charge density wave exhibit anomalous, subdiffusive dynamics, slowing the equilibration process, providing rare insight into the nonequilibrium mesoscopic response in a quantum material. Our findings establish a general framework to investigate properties of topological defects, which are expected to be ubiquitous in nonequilibrium phase transitions and may arrest equilibration and enhance competing orders.

FOS: Physical sciences↗

ISS Payload Operations Training During the COVID-19 Pandemic: Impacts and Solutions

Introduction: The onset and the protracted duration of the COVID-19 pandemic brought a dramatic and rapid transformation to almost every aspect of humanity in 2020. The world’s space agencies and their missions were not immune to the unpredictable and wide-sweeping changes. One discipline principally affected was mission operations and the various groups supporting that critical function. Mission support teams, especially for complex and crewed missions like the International Space Station (ISS) were forced to rapidly rethink how and where control center staff performed their vital work. Operations training – an essential element to mission ops, had unique hurdles to overcome. Operations training is responsible for preparing astronaut crews for their scientific missions, providing recurring proficiency and currency material to flight controllers, as well as ensuring new team members are ready to join their colleagues on console. Every element of training was impacted by COVID restrictions. From orientation and introductory classes for new controllers, training for scientists and payload developers, to simulations and advanced lessons, critical On the Job Training (OJT) and final evaluations; all aspects faced new challenges. Operations trainers at NASA’s Marshall Space Flight Center (MSFC) in Huntsville, Alabama, were forced to rethink, retool, and become more efficient with trainees and training resources in order to continue supporting payload operations on the ISS. Impacts and Barriers to Operations Training: The pandemic started in the United States in early March 2020. Immediately, NASA mandated that the support for ISS real-time operations was critical. As a result, physical access to the ISS Payload Operations Center was restricted to only those people supporting console operations. Thus, use of on-site NASA facilities and any trainer to trainee face-to-face interaction was not authorized. Trainers and trainees had to quickly shift to 100% remote learning. In the short term, this was not a problem since NASA had already prepared Information Technology (IT) resources that facilitated remote access to mission resources like classes, documents and teleconferences. However, instructors quickly discovered the classes that they were accustomed to delivering in a large classroom environment did not translate well to remote teaching. The lack of non-verbal communication with the class became a major barrier to instruction. Another significant hurdle to operations training was the mandate that all simulations could only be held remotely. The logistics of planning and executing even small simulations proved to be challenging, almost impossible, due to IT technology and public internet limitations. With simulations essentially stopped, as well as the restrictions on most OJT training, trainees were essentially stopped in their advancement towards certification. An additional barrier that had to be overcome was the formal documentation of the curriculum objectives. Even though NASA had been deliberately transitioning to electronic documents for years, some organizations were still relying on “pen and ink” documents to formalize training completion. The logistics of implementing secure and controlled e-signature documents in a standardized, NASA approved format had to be addressed. Lesson Learned and Efficiencies: Once the various limitations were identified, ISS trainers at MSFC discussed, proposed, and prioritized new options and techniques. Transitioning to all electronic learning materials and certifications was a relevantly easy fix. Teaching courses to large and diverse groups took additional shifts in the NASA training paradigm. Likewise, methods and procedures for preparing astronauts for their missions were forced to be revised. Simulation supervisors and their teams were also forced to find more efficient techniques to provide realistic training experience. Communication and approvals from management was essential. In every case, the ISS payload operations instructors found novel and efficient solutions to all functions listed above. This paper will discuss the factors and solutions payloads operations trainers found to keep scientific research on the ISS flying forward to mission success.

ISS Operations↗

Hybrid magnon-phonon localization enhances function near ferroic glassy states

Ferroic materials on the verge of forming ferroic glasses exhibit heightened functionality that is often attributed to competing long- and short-range correlations. However, the physics underlying these enhancements is not well understood. The Ni 45 Co 5 Mn 36.6 In 13.4 Heusler alloy is on the edge of forming both spin and strain glasses and exhibits magnetic field–induced shape memory and large magnetocaloric effects, making it a candidate for multicaloric cooling applications. We show using neutron scattering that localized magnon-phonon hybrid modes, which are inherently spread across reciprocal space, act as a bridge between phonons and magnons and result in substantial magnetic field–induced shifts in the phonons, triple the caloric response, and alter phase stability. We attribute these modes to the localization of phonons and magnons by antiphase boundaries coupled to magnetic domains. Because the interplay between short- and long-range correlations is common near ferroic glassy states, our work provides general insights on how glassiness enhances function.

36 MATERIALS SCIENCE↗

Electronic states dressed by an out-of-plane supermodulation in the quasi-two-dimensional kagome superconductor CsV 3 Sb 5

CsV 3 Sb 5 has attracted much recent attention as the first quasi-two-dimensional (2D) kagome superconductor. While the kagome layers are 2D in nature, increasing evidence has pointed to the importance of out-of-plane correlation in this material. However, it remains unclear whether such correlation can change the fundamental electronic structure of the quasi-2D system. Here, we reveal this missing piece of information, using angle-resolved photoemission spectroscopy, complemented by scanning tunneling microscope measurements. The three-dimensional electronic structures in the high-temperature state are revealed, which agree well with density-functional theory calculations. Electron energy bands are observed in the low-temperature state that exhibit additional periodicities along the out-of-plane momentum. Furthermore, these results reveal a direct response to the out-of-plane electronic supermodulation in the single-particle spectral function of CsV 3 Sb 5 , thus establishing an electronic platform to examine emergent phenomena beyond 2D limit in kagome superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Dynamical Scaling Reveals Topological Defects and Anomalous Evolution of a Photoinduced Phase Transition

Nonequilibrium states of quantum materials can exhibit exotic properties and enable unprecedented functionality and applications. These transient states are inherently inhomogeneous, characterized by the formation of topologically protected structures, requiring nanometer spatial resolution on femtosecond timescales to resolve their evolution. Using ultrafast total x-ray scattering at a free electron laser and a sophisticated scaling analysis, we gain unique access to the dynamics on the relevant mesoscopic length scales. Our results provide direct evidence that ultrafast excitation of LaTe 3 leads to formation of topological vortex strings of the charge density wave. These dislocations of the charge density wave exhibit anomalous, subdiffusive dynamics, slowing the equilibration process, providing rare insight into the nonequilibrium mesoscopic response in a quantum material. Our findings establish a general framework to investigate properties of topological defects, which are expected to be ubiquitous in nonequilibrium phase transitions and may arrest equilibration and enhance competing orders.

Orenstein, Gal [SLAC National Accelerator Laborato↗

Electrical Energy Storage by Poly(ionic Liquids)

Abstract Manipulating van der Waals (vdW) and ionic interactions in polymers enable energy storage and formations of active or passive components of electrical circuits. The energy storage is achieved by electrically activating ion pairs containing polymers, which create ergotropically favorable non‐equilibrium gradient states. Molecular‐level events responsible for this behavior involve concurrent ion pairs' polarization‐depolarization gradients and conformational changes of aliphatic tails that collectively contribute to lowering local disorder states. Manipulating ionic and vdW interactions stabilizes polarized anion‐cation pairs, thus maintaining electrical energy storage for extended periods. These transparent and easily moldable materials require no multilayered assemblies, and their functional features depend upon polarization conditions and ionic‐vdW interactions, making them applicable in energy storage and other devices transcending classical time intricacy limits.

Liu, Jiahui [Department of Materials Science and E↗

Electrical Energy Storage by Poly(ionic Liquids)

Abstract Manipulating van der Waals (vdW) and ionic interactions in polymers enable energy storage and formations of active or passive components of electrical circuits. The energy storage is achieved by electrically activating ion pairs containing polymers, which create ergotropically favorable non‐equilibrium gradient states. Molecular‐level events responsible for this behavior involve concurrent ion pairs' polarization‐depolarization gradients and conformational changes of aliphatic tails that collectively contribute to lowering local disorder states. Manipulating ionic and vdW interactions stabilizes polarized anion‐cation pairs, thus maintaining electrical energy storage for extended periods. These transparent and easily moldable materials require no multilayered assemblies, and their functional features depend upon polarization conditions and ionic‐vdW interactions, making them applicable in energy storage and other devices transcending classical time intricacy limits.

Liu, Jiahui [Department of Materials Science and E↗

Spin dynamics of the centrosymmetric skyrmion material GdRu 2 Si 2

Magnetic skyrmion crystals are traditionally associated with non-centrosymmetric crystal structures; however, it has been demonstrated that skyrmion crystals can be stabilized by competing interactions in centrosymmetric crystals. To understand and optimize the physical responses associated with topologically nontrivial skyrmion textures, it is important to quantify their magnetic interactions by comparing theoretical predictions with spectroscopy data. Here, we present neutron diffraction and spectroscopy data on the centrosymmetric skyrmion material GdRu 2 Si 2 and show that the key spectroscopic features can be explained by magnetic interactions calculated using density functional theory. We further show that the recently proposed 2-q “topological spin stripe” structure yields better agreement with our data than a 1-q helical structure and identify how the magnetic structure evolves with temperature.

36 MATERIALS SCIENCE↗

An extended moments model of quantum efficiency for metals and semiconductors

The complexity of photocathode designs and detector materials, and the need to model their performance for short pulse durations, response to high frequency photons, presence of coatings and/or thinness of the absorptive layer, necessitates modifications to three-step and moments models of photoemission that are used in simulation codes. Here, methods to include input from computationally intensive approaches, such as density functional theory to model optical properties and transfer matrix approaches to treat emission from the surface or transport past coatings, by means of parametric models are demonstrated. First, a technique to accurately represent optical behavior so as to model reflectivity and penetration depth is given. Second, modifications to bulk models arising from the usage of thin film architectures, and a means to rapidly calculate them, is provided. Third, a parameterization to model the impact of wells associated with coatings and surface layers on the transmission probably is given. In all cases, the methods are computationally efficient and designed to allow for including input from numerically intensive approaches that would otherwise be unavailable for simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Pair breaking in superconductors with strong spin-orbit coupling

Here we study the influence of symmetry-breaking perturbations on superconductivity in multiorbital materials, with a particular focus on an external magnetic field. We introduce the field-fitness function which characterizes the pair-breaking effects of the perturbation on a given superconducting state. For even-parity superconductors we find that this field-fitness function for an external magnetic field is one, implying that the paramagnetic response is controlled only by a generalized effective g factor. For odd-parity superconductors, the interplay of the effective g factor and the field-fitness function can lead to counterintuitive results. We demonstrate this for p-wave pairing in the effective j = $\frac{3}{2}$ electronic states of the Luttinger-Kohn model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Functional soft materials from blue phase liquid crystals

Blue phase (BP) liquid crystals are chiral fluids wherein millions of molecules self-assemble into cubic lattices that are on the order of hundred nanometers. As the unit cell sizes of BPs are comparable to the wavelength of light, they exhibit selective Bragg reflections in the visible. The exploitation of the photonic properties of BPs for technological applications is made possible through photopolymerization, a process that renders mechanical robustness and thermal stability. We review here the preparation and characterization of stimuli-responsive, polymeric photonic crystals based on BPs. We highlight recent studies that demonstrate the promise that polymerized BP photonic crystals hold for colorimetric sensing and dynamic light control. We review using Landau–de Gennes simulations for predicting the self-assembly of BPs and the potential for using theory to guide experimental design. Finally, opportunities for using BPs to synthesize new soft materials, such as highly structured polymer meshes, are discussed.

36 MATERIALS SCIENCE↗

Real Space and Time Imaging of Collective Headgroup Dipole Motions in Zwitterionic Lipid Bilayers

Lipid bilayers are supramolecular structures responsible for a range of processes, such as transmembrane transport of ions and solutes, and sorting and replication of genetic materials, to name just a few. Some of these processes are transient and currently, cannot be visualized in real space and time. Here, we developed an approach using 1D, 2D, and 3D Van Hove correlation functions to image collective headgroup dipole motions in zwitterionic phospholipid bilayers. We show that both 2D and 3D spatiotemporal images of headgroup dipoles are consistent with commonly understood dynamic features of fluids. However, analysis of the 1D Van Hove function reveals lateral transient and re-emergent collective dynamics of the headgroup dipoles—occurring at picosecond time scales—that transmit and dissipate heat at longer times, due to relaxation processes. At the same time, the headgroup dipoles also generate membrane surface undulations due a collective tilting of the headgroup dipoles. A continuous intensity band of headgroup dipole spatiotemporal correlations—at nanometer length and nanosecond time scales—indicates that dipoles undergo stretching and squeezing elastic deformations. Importantly, the above mentioned intrinsic headgroup dipole motions can be externally stimulated at GHz-frequency scale, enhancing their flexoelectric and piezoelectric capabilities (i.e., increased conversion efficiency of mechanical energy into electric energy). In conclusion, we discuss how lipid membranes can provide molecular-level insights about biological learning and memory, and as platforms for the development of the next generation of neuromorphic computers.

59 BASIC BIOLOGICAL SCIENCES↗

Characterization of unnotched SCS-6/Ti-15-3 metal matrix composites at 650 C

Ti-15-3 reinforced with SCS-6 silicon carbide fibers, in five different layups, was tested at 650 C to determine monotonic and fatigue strengths, basic mechanical properties, and damage initiation and progression. The elevated temperature results were compared to those obtained at room temperature. Analytical predictions were made of the monotonic stress-strain response as well as cyclic stress-strain hysteresis. The fiber reinforcement was found to significantly increase the static and fatigue strengths of the laminates over that of the matrix material at elevated temperature while the increase was insignificant at room temperature. Initial damage, in either the fibers or the matrix, was partitioned as a function of the life and applied strain range in the constituents. High strains and short lives resulted in multiple fiber failure with no signs of matrix fatigue cracking. Low strains and long lives resulted in extensive matrix cracking and no fiber breaks away from the fracture surface. At 650 C the matrix was too weak to cause fiber-matrix interface failure prior to matrix yielding. Laminate fatigue lives were hypothesized to be a function of the 0 deg fiber stress. More scatter was found in the 0 deg fiber stress vs. high temperature fatigue life data than for the room temperature data. An initial unloading modulus that was greater than the initial loading modulus was observed in the elevated temperature fatigue tests.

Pollock, W. D.↗

Characterization of unnotched SCS-6/Ti-15-3 metal matrix composites at 650 C

Ti-15-3 reinforced with SCS-6 silicon carbide fibers, in five different layups, was tested at 650 C to determine monotonic and fatigue strengths, basic mechanical properties, and damage initiation and progression. The elevated temperature results were compared to those obtained at room temperature. Analytical predictions were made of the monotonic stress-strain response as well as cyclic stress-strain hysteresis. The fiber reinforcement was found to significantly increase the static and fatigue strengths of the laminates over that of the matrix material at elevated temperature while the increase was insignificant at room temperature. Initial damage, in either the fibers or the matrix, was partitioned as a function of the life and applied strain range in the constituents. High strains and short lives resulted in multiple fiber failure with no signs of matrix fatigue cracking. Low strains and long lives resulted in extensive matrix cracking and no fiber breaks away from the fracture surface. At 650 C the matrix was too weak to cause fiber-matrix interface failure prior to matrix yielding. Laminate fatigue lives were hypothesized to be a function of the 0 deg fiber stress. More scatter was found in the 0 deg fiber stress vs. high temperature fatigue life data than for the room temperature data. An initial unloading modulus that was greater than the initial loading modulus was observed in the elevated temperature fatigue tests.

Pollock, William D.↗

Finite Element and Plate Theory Modeling of Acoustic Emission Waveforms

A comparison was made between two approaches to predict acoustic emission waveforms in thin plates. A normal mode solution method for Mindlin plate theory was used to predict the response of the flexural plate mode to a point source, step-function load, applied on the plate surface. The second approach used a dynamic finite element method to model the problem using equations of motion based on exact linear elasticity. Calculations were made using properties for both isotropic (aluminum) and anisotropic (unidirectional graphite/epoxy composite) materials. For simulations of anisotropic plates, propagation along multiple directions was evaluated. In general, agreement between the two theoretical approaches was good. Discrepancies in the waveforms at longer times were caused by differences in reflections from the lateral plate boundaries. These differences resulted from the fact that the two methods used different boundary conditions. At shorter times in the signals, before reflections, the slight discrepancies in the waveforms were attributed to limitations of Mindlin plate theory, which is an approximate plate theory. The advantages of the finite element method are that it used the exact linear elasticity solutions, and that it can be used to model real source conditions and complicated, finite specimen geometries as well as thick plates. These advantages come at a cost of increased computational difficulty, requiring lengthy calculations on workstations or supercomputers. The Mindlin plate theory solutions, meanwhile, can be quickly generated on personal computers. Specimens with finite geometry can also be modeled. However, only limited simple geometries such as circular or rectangular plates can easily be accommodated with the normal mode solution technique. Likewise, very limited source configurations can be modeled and plate theory is applicable only to thin plates.

Prosser, W. H.↗

Carbon Nanotube/Polymer Nanocomposites Flexible Stress and Strain Sensors

Conformable stress and strain sensors are required for monitoring the integrity of airframe structures as well as for sensing the mechanical stimuli in prosthetic arms. For this purpose, we have developed a series of piezoresistive single-wall carbon nanotube (SWCNT)/polymer nanocomposites. The electromechanical coupling of pressure with resistance changes in these nanocomposites is exceptionally greater than that of metallic piezoresistive materials. In fact, the piezoresistive stress coefficient (pi) of a SWCNT/polymer nanocomposite is approximately two orders of magnitude higher than that of a typical metallic piezoresistive. The piezoresistive stress coefficient is a function of the nanotube concentration wherein the maximum value occurs at a concentration just above the percolation threshold concentration (phi approx. 0.05 %). This response appears to originate from a change in intrinsic resistivity under compression/tension. A systematic study of the effect of the modulus of the polymer matrix on piezoresistivity allowed us to make flexible and conformable sensors for biomedical applications. The prototype haptic sensors using these nanocomposites are demonstrated. The piezocapacitive properties of SWCNT/polymer are also characterized by monitoring the capacitance change under pressure.

Kang, Jin Ho↗

Development and Characterization of a Rate-Dependent Three-Dimensional Macroscopic Plasticity Model Suitable for Use in Composite Impact Problems

Several key capabilities have been identified by the aerospace community as lacking in the material/models for composite materials currently available within commercial transient dynamic finite element codes such as LS-DYNA. Some of the specific desired features that have been identified include the incorporation of both plasticity and damage within the material model, the capability of using the material model to analyze the response of both three-dimensional solid elements and two dimensional shell elements, and the ability to simulate the response of composites composed with a variety of composite architectures, including laminates, weaves and braids. In addition, a need has been expressed to have a material model that utilizes tabulated experimentally based input to define the evolution of plasticity and damage as opposed to utilizing discrete input parameters (such as modulus and strength) and analytical functions based on curve fitting. To begin to address these needs, an orthotropic macroscopic plasticity based model suitable for implementation within LS-DYNA has been developed. Specifically, the Tsai-Wu composite failure model has been generalized and extended to a strain-hardening based orthotropic plasticity model with a non-associative flow rule. The coefficients in the yield function are determined based on tabulated stress-strain curves in the various normal and shear directions, along with selected off-axis curves. Incorporating rate dependence into the yield function is achieved by using a series of tabluated input curves, each at a different constant strain rate. The non-associative flow-rule is used to compute the evolution of the effective plastic strain. Systematic procedures have been developed to determine the values of the various coefficients in the yield function and the flow rule based on the tabulated input data. An algorithm based on the radial return method has been developed to facilitate the numerical implementation of the material model. The presented paper will present in detail the development of the orthotropic plasticity model and the procedures used to obtain the required material parameters. Methods in which a combination of actual testing and selective numerical testing can be combined to yield the appropriate input data for the model will be described. A specific laminated polymer matrix composite will be examined to demonstrate the application of the model.

Impact↗