A Low-density Wind-tunnel Study of Shock-wave Structure and Relaxation Phenomena in Gases
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Sherman, F S↗
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Molecular dynamics and quasidynamics simulations of the annealing of bulk and near-surface interstitials formed in molecular-beam epitaxial Si due to low-energy particle bombardment during deposition
The relaxation, diffusion, and annihilation of split and hexagonal interstitials resulting from 10 eV Si irradiation of (2x1)-terminated Si(100) are investigated. Molecular dynamics and quasidynamics simulations, utilizing the Tersoff many-body potential are used in the investigation. The interstitials are created in layers two through six, and stable atomic configurations and total potential energies are derived as a function of site symmetry and layer depth. The interstitial Si atoms are allowed to diffuse, and the total potential energy changes are calculated. Lattice configurations along each path, as well as the starting configurations, are relaxed, and minimum energy diffusion paths are derived. The results show that the minimum energy paths are toward the surface and generally involved tetrahedral sites. The calculated interstitial migration activation energies are always less than 1.4 eV and are much lower in the near-surface region than in the bulk.
Kitabatake, M.↗
Atomistic modeling of energy band alignment in CdSeTe surfaces
Atomistic modeling based on Desnity Functional Theory (DFT)- 1/2 method coupled with surface Green’s function has been employed to investigate the energy band alignment results in cadmium selenium telluride (CdSeTe) surfaces. The structural and electronic properties of the bulk ternary alloy were established before cleaving the CdSeTe low index surface facets. The dependency of atomic-scale electronic features on different plane orientations was explored by studying the energy band alignment diagrams in the unreconstructed and reconstructed surfaces. While the low index CdSeTe surface geometry reconstructions replicate the CdTe surface geometries, the energy band alignment features of the unreconstructed and reconstructed CdSeTe surfaces differ from those observed in CdTe low index surfaces. The structurally relaxed reconstructed CdSeTe surface results in purely flat bands as opposed to an internal cusp feature observed in CdTe surfaces. The presence of an internal energy cusp in CdTe(111) surfaces is expected to play a key role in enhancing the hole charge transport towards the back of CdTe-only solar cell device and the absence of such feature in CdSeTe surface may explain one of the reason for the lower performance of CdSeTe-only solar cell seen experimentally.
36 MATERIALS SCIENCE↗
Giant nonreciprocity of current-voltage characteristics of noncentrosymmetric superconductor–normal metal–superconductor junctions
Here we develop a theory of nonreciprocal current-voltage (I-U) characteristics in noncentrosymmetric superconductor-normal metal-superconductor junctions. We show that at small voltages the nonreciprocal features of the I-U characteristics can be expressed entirely in terms of the dependence of the nonreciprocal part of the quasiparticle density of states in the normal metal part of the junction on the order parameter phase difference chi across the junction. The amplitude of the nonreciprocity in this regime is proportional to the inelastic quasiparticle relaxation time $\tau_{in}$, and can be much larger than that in normal materials, where it is proportional to the elastic relaxation time $\tau_{el}$. At low bias the I-U characteristics possess additional symmetry not present in normal conductors; they remain invariant under simultaneous reversal of current, voltage, and the magnetic field.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
An overview of elevated temperature damage mechanisms and fatigue behavior of a unidirectional SCS-6/Ti-15-3 composite
The fatigue behavior of a unidirectionally reinforced titanium matrix composite (TMC), SiC/Ti-15-3, was thoroughly characterized to support life prediction modeling of advanced TMC disks designed for gas turbine engine applications. The results of this coupon-level experimental investigation are reviewed. On a stress basis, the isothermal fatigue behavior of the (0 deg) TMC revealed significant improvements over the unreinforced matrix. In contrast, the (90 deg) TMC exhibited degraded properties and lives for similar comparisons. This was attributed to the weak fiber/matrix interfacial bond. Encasing the (0 deg) TMC with a Ti-15-3 case did not affect isothermal fatigue lives at higher strain levels. However, at lower strain levels, rapid initiation and propagation of large fatigue cracks in the case degraded the fatigue lives. Thermomechanical fatigue (TMF) lives were significantly reduced for the (0 deg) TMC when compared to isothermal lives. At high strains, in-phase TMF produced extremely short lives. This degradation was attributed to fiber overload failures brought about by stress relaxation in the matrix. At low strains, out-of-phase TMF conditions became life limiting. Environment-assisted surface cracking was found to accelerate fatigue failure. This produced extensive matrix damage with minimal fiber damage. For the (90 deg) TMC, TMF conditions did not promote an additional degradation in cyclic life beyond that observed under isothermal conditions.
Castelli, Michael G.↗
Examination of Mars2020 Shock-Layer Conditions via Infrared Laser Absorption Spectroscopy of CO2 and CO
Amid-infrared laser absorption diagnostic was deployed to study a simulated Mars2020 shock layer in the Electric Arc Shock Tube (EAST) facility at NASA’s Ames Research Center. Rapid RF-diplexing techniques enabled quantitative temperature and number density measurements of CO2 and CO with μs-resolution over an incident shock velocity range of 1.39 – 3.75 km/s. Two interband cascade lasers were utilized at 4.17 and 4.19 μm to resolve eight CO2 asymmetric stretch fundamental band (𝜈3) transitions from two different vibrational levels: 0000 (ground state) and 0110 (first excited bending mode). The probed rotational levels span across J” = 58 to J” = 140. Results are compared to DPLR simulations of the shock layer using kinetic mechanisms of Johnston et al. and Cruden et al. At shock velocities below 3.1 km/s, the agreement between the measurements and the Johnston mechanism is typically within 5% for temperature and within 10% for number density. At shock velocities above 3.1 km/s, the CO2 measurement becomes sensitive to a thin boundary layer and corrections of this effect are presented. On test cases with enough energy to dissociate CO2, a quantum cascade laser scanned the P(2, 20), P(0, 31), and P(3, 14) transitions of the CO fundamental band at 4.98 μm. CO formation rate is measured to be close to the Johnston kinetic mechanism at low velocities, and then trending towards the Cruden kinetic mechanism at high velocities. On a few low velocity test cases, rovibrational relaxation of the Martian atmosphere is probed with μs resolution.
Laser Absorption↗
Effect of plasticity on the experimental characterization of the creep property of a cement paste: Spherical vs. conical microindentation
Microindentation is today a powerful tool for rapidly characterizing the elastic modulus and the logarithmic basic creep of a cement paste. However, a theoretical work proved that a microindentation test with a sharp indenter shape involves stress concentration and delayed plasticity which can cause an overestimation of the estimated creep property. This work aims at experimentally investigating the effect of the shape indenter on the identification of the visco-elastic property of a cement paste by microindentation. First, several microindentation grids were carried out on a cement paste with both a Berkovich indenter and a spherical indenter at different penetration depths or load levels for load control (creep) tests or displacement control (relaxation) tests, respectively. As for a visco-elastic material the duality principle between creep and relaxation holds, a numerical method was developed for predicting the relaxation response from the assumed logarithmic creep compliance. The present results show that only spherical microindentation satisfy the duality principle for which creep and relaxation response can be predicted by a unique logarithmic creep compliance function. Finally, spherical microindentation creep tests at low load as well as spherical microindentation relaxation tests provide a greater indentation modulus M and contact creep modulus C{sub v} as likely less affected by possible plasticity effects.
36 MATERIALS SCIENCE↗
Mesoscale Modeling of Hydrogels Under Frictional Shear Stress
Hydrogels are three-dimensional networks of hydrophilic polymers often used as a simplified model of hydrated biological materials, from cartilaginous joints to the ocular tear film. However, the lubrication mechanisms of hydrogels remain poorly understood, partly due to their complex polymeric structure, which creates blurred interfaces during sliding that are challenging to study experimentally. In this study, we employ dissipative particle dynamics (DPD) to investigate the frictional behavior of a polymeric hydrogel network sliding against a solid wall in an explicit viscous solvent. This computational approach enables us to model hydrodynamic interactions and mesoscale polymer dynamics, capturing key aspects of hydrogel friction. Our simulations reveal that hydrogel friction is governed by the interplay between polymer relaxation and viscous shear, characterized by the Weissenberg number (Wi). At low Wi, friction coefficient remain nearly constant, dominated by polymer relaxation. However, at higher Wi, friction is dominated by viscous drag within a near-wall solvent layer, leading to a linear increase in friction coefficient with Wi. Furthermore, our results demonstrate an inverse relationship between the friction coefficient and the applied normal load, consistent with experimental observations. This work provides new insights into the fundamental tribological properties of hydrogels, shedding light on the micromechanics of hydrogel friction. Improving our understanding of hydrogel structure and dynamics under friction advances our knowledge of the mechanisms regulating biological lubrication in health and disease.
36 MATERIALS SCIENCE↗
Relaxation of magnetotail plasmas
A quasi-thermodynamic model is presented for the relaxation of magnetotail plasmas during substorms, followed by quiet times. It is proposed that the plasma relaxes to a state of low-potential energy subject to a small number of global constraints. The constraints are exactly preserved by all ideal motions and, approximately, by a wide class of motions of the plasma undergoing magnetic reconnection. A variational principle which minimizes the free energy predicts the relaxed state. Exact, two-dimensional solutions of the relaxed state are obtained. A universal feature of the exact solutions is a chain of magnetic islands along the tail axis. Sufficient conditions for the stability of relaxed states are obtained from the second variation of the free-energy functional.
Bhattacharjee, A.↗
Network-Level Optimization for Unbalanced Power Distribution System: Approximation and Relaxation
The nonlinear programming (NLP) problem to solve distribution-level optimal power flow (D-OPF) poses convergence issues and does not scale well for unbalanced distribution systems. The existing scalable D-OPF algorithms either use approximations that are not valid for an unbalanced power distribution system, or apply relaxation techniques to the nonlinear power flow equations that do not guarantee a feasible power flow solution. In this paper, we propose scalable D-OPF algorithms that simultaneously achieve optimal and feasible solutions by solving multiple iterations of approximate, or relaxed, D-OPF subproblems of low complexity. The first algorithm is based on a successive linear approximation of the nonlinear power flow equations around the current operating point, where the D-OPF solution is obtained by solving multiple iterations of a linear programming (LP) problem. The second algorithm is based on the relaxation of the nonlinear power flow equations as conic constraints together with directional constraints, which achieves optimal and feasible solutions over multiple iterations of a second-order cone programming (SOCP) problem. Finally, it is demonstrated that the proposed algorithms are able to reach an optimal and feasible solution while significantly reducing the computation time as compared to an equivalent NLPD-OPF model for the same distribution system.
24 POWER TRANSMISSION AND DISTRIBUTION↗
An efficient computational framework for charge density estimation in twisted bilayer graphene
Electronic properties such as band structure and Fermi velocity in low-angle twisted bilayer graphene (TBG) are intrinsically dependent on the atomic structure. Rigid rotation between individual graphene layers provides an approximate description of the bilayer symmetry. Upon relaxation, in-plane displacement of the atoms in low angle TBG causes a change in the symmetry through the enlargement of the AB stacking regions and the reduction in size of AA and SP stacking regions. However, the effect of this in-plane relaxation on the charge density remains unexplored, because the necessary electronic structure calculations of such large supercells of low twist angle TBG are computationally infeasible. Therefore, we develop a computationally efficient framework that enables the exploration of the charge density symmetry of the low twist angle TBG. This framework is based on the Fourier representation of the charge density which presents high intensity Bragg peaks. Here we find that with the decrease of twist angle, low intensity satellite peaks also become apparent. Our framework incorporates these satellite peaks which reveals transformation of symmetry in the charge density distribution from high to low twist angle TBG. One striking outcome is the demonstration of the electron localization in the AA region of low twist angle TBG. Our framework helps to explain the effect of the atomistic relaxation on the charge density distribution and thus, it provides information about exotic electronic properties of low twist angle TBG at a low computational expense.
36 MATERIALS SCIENCE↗
Viscoelastic Characterization of Polymers for Deployable Composite Booms
Deployable space structures have been built from thin-walled fiber-reinforced polymer composite materials due to their high specific strength, high specific stiffness, and bistability. However, the inherent viscoelastic behavior of the resin matrix can cause dimensional instability when parts are stored under strain. The extended time of stowage between assembly and deployment in space can result in performance degradation and in the worst case, mission failure. In this study, the viscoelastic properties of candidate commercial polymers for deployable boom structures of solar sails were evaluated. Stress relaxation master curves of the candidate polymers were used to predict the relaxation that would occur in 1 year at room temperature under relatively low strains of ~0.1%. A bismaleimide (BMI) showed less stress relaxation (about 20%) than the baseline Novolac epoxy (about 50%). Carbon fiber composites fabricated with the BMI resin showed a 44% improvement in relaxation compared to the baseline epoxy composite. Other difunctional and tetrafunctional epoxies, thermoplastic, and thermosetting polyimides were also evaluated.
Kang, Jin Ho↗
Techniques to characterize dynamics in biomaterials microenvironments: XPCS and microrheology of alginate/PEO–PPO–PEO hydrogels
Many recent studies have highlighted the timescale for stress relaxation of biomaterials on the microscale as an important factor in regulating a number of cell-material interactions, including cell spreading, proliferation, and differentiation. Relevant timescales on the order of 0.1–100 s have been suggested by several studies. While such timescales are accessible through conventional mechanical rheology, several biomaterials have heterogeneous structures, and stress relaxation mechanisms of the bulk material may not correspond to that experienced in the cellular microenvironment. Here we employ X-ray photon correlation spectroscopy (XPCS) to explore the temperature-dependent dynamics, relaxation time, and microrheology of multicomponent hydrogels comprising of commercial poly(ethylene oxide)–poly(propylene oxide)–poly(ethylene oxide) (PEO–PPO–PEO) triblock copolymer F127 and alginate. Previous studies on this system have shown thermoreversible behavior in the bulk oscillatory shear rheology. At physiological temperatures, bulk rheology of these samples shows behavior characteristic of a soft solid, with G' > G" and no crossover between G' and G" over the measurable frequency range, indicating a relaxation time >125 s. By contrast, XPCS-based microrheology shows viscoelastic behavior at low frequencies, and XPCS-derived correlation functions show relaxation times ranging from 10–45 s on smaller length scales. Finally, we are able to use XPCS to effectively probe the viscoelasticity and relaxation behavior within the material microenvironments.
36 MATERIALS SCIENCE↗
Analysis of Niobium Electropolishing Using a Generalized Distribution of Relaxation Times Method
Using electrochemical impedance spectroscopy, we have devised a method of sensing the microscopic surface conditions on the surface of niobium as it is undergoing an electrochemical polishing (EP) treatment. The method uses electrochemical impedance spectroscopy (EIS) to gather information on the surface state of the electrode without disrupting the polishing reaction. The EIS data is analyzed using a so-called distribution of relaxation times (DRT) method. Using DRT, the EIS data can be deconvolved into discrete relaxation time peaks without any a priori knowledge of the electrode dynamics. By analyzing the relaxation time peaks, we are able to distinguish two distinct modes of the EP reaction. As the polishing voltage is increased, the electrode transitions from the low voltage EP mode, characterized by a single relaxation time peaks, to the high voltage EP mode, characterized by two relaxation time peaks. We theorize that this second peak is caused by the formation of an oxide layer on the electrode. We also find that this oxide induced peak transitions from to a negative relaxation time, which is indicative of a blocking electrode process. By analyzing EPed samples, we show that samples polished in the low voltage mode have significantly higher surface roughness due to grain etching and faceting. We find that the surface roughness of the samples only improves when the oxide film peak is present and in the negative relaxation time region. This shows that EIS combined with DRT analysis can be used to predict etching on EPed Nb. This method can also be performed before or during the EP, which could allow for adjustment of polishing parameters to guarantee a smooth cavity surface finish.
43 PARTICLE ACCELERATORS↗
Shifting Valencies and Magnetic Responses in La-Based High-Entropy Oxide Perovskite Thin Films with Variable Mn Presence
Chemical disorder in compositionally complex perovskite oxides generates a broad distribution of exchange pathways and spin states, but the microscopic origin and spatial homogeneity of the resulting magnetic phases remain debated. Here, we tune the Mn fraction (x = 0.2–0.6) in epitaxial La(Cr, Mn, Fe, Co, Ni)O3 thin films and resolve the coupled evolution of valence, spin state, and magnetism using element-specific x-ray absorption spectroscopy and x-ray magnetic circular dichroism (XMCD). Mn enrichment drives an internal redistribution of charge, in which Mn evolves toward a Mn3+-rich mixed valence, while Co converts from predominantly Co3+ to high-spin Co2+. This valence/spin-state coupling amplifies the Mn- and Co-derived ferromagnetic response by nearly an order of magnitude while increasing the magnetic onset temperature to at least 250 K, whereas Fe and Cr remain essentially trivalent with weak dichroism. Depth-resolved low-energy muon spin spectroscopy (LE-μSR) shows magnetic homogeneity through the film thickness, with a secondary relaxation maximum near 25 K indicating a low-temperature dynamical crossover consistent with frustrated magnetism in a strongly disordered spin lattice.
Miertschin, Duncan [Baylor University]↗
Convex relaxation for Fokker–Planck equation
We propose an approach to directly estimate the moments or marginals for a high-dimensional equilibrium distribution in statistical mechanics by solving the high-dimensional Fokker–Planck equation in terms of low-order cluster moments or marginals. With this approach, we bypass the exponential complexity of estimating the full high-dimensional distribution and directly solve the simplified partial differential equations for low-order moments/marginals. Moreover, the proposed moment/marginal relaxation is fully convex and can be solved via off-the-shelf solvers. We further propose a time-dependent version of the convex programs to study non-equilibrium dynamics. In a specific setting, we show the proposed method can recover a mean-field-type equilibrium density. Numerical results are provided to demonstrate the performance of the proposed algorithm for high-dimensional systems.
Chen, Yian↗
Long-term relaxation of orientational disorder and structural modifications in molecular nitrogen at high pressure
Up to 17 GPa, the crystalline phases of N 2 are characterized by pronounced orientational disorder, whereas the higher-pressure phases of molecular N 2 are ordered. This raises the question about long-term relaxation of orientational disorder within the low- to intermediate-pressure regime. Here, in this study, this question is addressed by comparing synthetic with natural, chemically pure, solid N 2 that resides as inclusions in diamonds at 300 K for about 10 8 years at pressures up to 11 GPa. It is shown that disorder prevails at 8.7 GPa, 300 K, where both synthetic and natural N 2 assume the same structure. However, at 10.8 GPa, natural solid N 2 exhibits monoclinic distortion and partial orientational ordering of the molecules, both of which are not observed in synthetic material. This difference is interpreted as the result of long-term structural relaxation. The ordering mechanism is examined and placed into the context of the δ- to ε-N 2 transition. We present explanations for the absence of complete ordering of δ-N 2 .
Tschauner, Oliver↗