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NASA NTRS2012

Extrasolar Planet Transits Observed at Kitt Peak National Observatory

We obtained J-, H-, and JH-band photometry of known extrasolar planet transiting systems at the 2.1 m Kitt Peak National Observatory Telescope using the FLAMINGOS infrared camera between 2008 October and 2011 October. From the derived light curves we have extracted the midtransit times, transit depths and transit durations for these events. The precise midtransit times obtained help improve the orbital periods and also constrain transit-time variations of the systems. For most cases the published system parameters successfully accounted for our observed light curves, but in some instances we derive improved planetary radii and orbital periods. We complemented our 2.1 m infrared observations using CCD z0-band and B-band photometry (plus two H(alpha) filter observations) obtained with the Kitt Peak Visitor Center Telescope, and with four H-band transits observed in 2007 October with the NSO's 1.6 m McMath-Pierce Solar Telescope. The principal highlights of our results are (1) Our ensemble of J-band planetary radii agree with optical radii, with the best-fit relation being RpRJ0:0017 0:979RpRvis. (2) We observe starspot crossings during the transit of WASP-11HAT-P-10. (3) We detect starspot crossings by HAT-P-11b (Kepler-3b), thus confirming that the magnetic evolution of the stellar active regions can be monitored even after the Kepler mission has ended. (4) We confirm a grazing transit for HAT-P-27WASP-40. In total, we present 57 individual transits of 32 known exoplanet systems.

Kitt Peak↗

NASA NTRS2018

Experimental Investigation of Roughness Effects on Transition on Blunt Spherical Capsule Shapes

The present contribution reviews recent experimental results of roughness effects on boundary layer transition on capsule geometries with spherical windward geometries. Experiments in three wind tunnel facilities are considered. The ACE Tunnel of Texas AM University, USA, provided Mach 6 experiments with distributed roughness at relatively low Reynolds numbers, 2.5 · 10(exp 5) < Re(sub d) < 5 · 10(exp 5), with d denoting the capsule diameter. The observed boundary layer transition compared well with correlations based on transient growth theory, even though the roughness heights were in the order of boundary layer thickness. Larger Reynolds numbers, 1 · 10(exp 6) < Re(sub d) < 3·10(exp 6), could be assessed in the hypersonic Ludwieg tube, HLB, of TU Braunschweig, Germany. Transition is observed at rather low, subcritical roughness values in the order of 20 μm for a roughness patch placed about the geometric center of the capsule model. These experiments varied fluctuation levels of the freestream. The authors assume that the observed transitions that occur downstream of the subcritical roughness patch are due to freestream disturbances in the tunnel, which interact with small roughness heights. Additional experiments in the HLB facility with patches of larger roughness height support the relevance of transient growth theory for low-to-medium roughness heights, relative to boundary layer thickness. The effects of Reynolds numbers and total flow enthalpy on transition with isolated roughness were investigated in the HIEST facility of JAXA, Japan. Here, a model insert with roughness elements of varying height for tripping transition to turbulence was employed. The results are compared to known trip effectiveness correlations for isolated roughness. Overall, the transient growth correlation seems to represent roughness-induced transition behavior on the ACE and HLB entry capsule shapes with roughness over the entire capsule surface. These experiment are however for perfect gases. Comparable experiments on roughness induced transition in a high-enthalpy facility are still needed to confirm the validity of transient-growth correlation for vehicle design.

Radespiel, Rolf↗

NASA NTRSDate not supplied

Primary Mission Threshold Crossing Events in the TESS SPOC Transit Search

We present an overview of the single- and multiple-sector results of the Science Processing Operations Center (SPOC) transit search in the primary Transiting Exoplanet Survey Satellite (TESS) mission. TESS was designed to survey bright stars in the greater Solar neighborhood in search of transiting exoplanets. Data were acquired at a 2-minute cadence for 16,000-20,000 pre-selected target stars in each 28-day observation sector and processed in the SPOC pipeline at NASA Ames Research Center. The photometry pipeline produced a systematic error corrected light curve for each target star. Light curves were searched for transiting planet signatures by sector for all target stars, and separately for target stars observed in multiple sectors. Potential transit signals for which the transiting planet detection threshold was exceeded and a series of transit consistency tests were passed are referred to as Threshold Crossing Events (TCEs). We highlight the full TCE population and the population of SPOC TCEs that were later identified as TESS Objects of Interest (TOIs). Characteristics of the TCE populations implied by limb-darkened transiting planet model fits are also presented. SPOC pipeline data products are delivered to the Mikulski Archive for Space Telescopes (MAST)(http://archive.stsci.edu/missions-and-data/tess) for access by the community. Funding for the TESS Mission has been provided by the NASA Science Mission Directorate.

TESS↗

NASA NTRSDate not supplied

Numerical Behaviour of a Smooth Local Correlation-based Transition Model in a Newton-Krylov Flow Solver

The numerical behaviour of transport-equation-based transition models, including both iterative and grid convergence, is influenced by the source terms. Transition models contain source terms that are large and highly nonlinear, and can be destabilizing in a strong implicit solver. Linearization strategies with varying levels of coupling are evaluated in conjunction with a source-term time step restriction to determine best-practices for solving the SA-sLM2015smooth local correlation-based transition model in an implicit Newton-Krylov flow solver. Achieving deep iterative convergence facilitates a detailed investigation of the grid convergence of these free-transition simulations, which are evaluated relative to fully-turbulent simulations performed using the Spalart-Allmaras turbulence model. Simulations of the NLF0416 general aviation airfoil, VA-2 supercritical airfoil, and NASA CRM-NLF wing-body geometry are performed over a range of grid levels. The results demonstrate that both a fully-coupled linearization strategy and a source-term time step restriction improve nonlinear convergence as the complexity of the free-transition simulations increases. In general, additional grid resolution is required for free-transition simulations relative to fully-turbulent simulations in order to achieve a similar level of accuracy, with the grid convergence of free-transition simulations sensitive to the streamwise grid spacings in the transition regions.

AATT↗

DOE OSTI2019

Solvent extraction of transition metals

The invention provides a continuous method for extracting transition metal, the method comprising: supplying a spent generator liquor comprising transition metal in highly alkaline solution; mixing the liquor with acid thereby generating a solution, wherein the transition metal resides within the solution; combining the solution with an organic liquid comprising tributyl phosphate or other neutral extractant to extract the transition metal within the organic liquid; washing the extracted transition metal in the organic liquid with acid so as to remove non-transition-metal salts from the organic liquid phase; and stripping the washed transition metal loadedorganic liquid phase with hydroxide, water or complexing agent to remove the transition metal from the organic phase.

Tkac, Peter↗

DOE OSTI2019

Glass Transition Phenomenon for Conjugated Polymers

Conjugated polymers are emerging as promising building blocks for a broad range of modern applications including skin-like electronics, wearable optoelectronics, and sensory technologies. In the past three decades, the optical and electronic properties of conjugated polymers have been extensively studied, while their thermomechanical properties, especially the glass transition phenomenon which fundamentally represents the polymer chain dynamics, have received much less attention. Currently, there is a lack of design rules that underpin the glass transition temperature of these semirigid conjugated polymers, putting a constraint on the rational polymer design for flexible stretchable devices and stable polymer glass that is needed for the devices' long-term morphology stability. In this review article, the glass transition phenomenon for polymers, glass transition theories, and characterization techniques are first discussed. Furthermore, previous studies on the glass transition phenomenon of conjugated polymers are reviewed and a few empirical design rules are proposed to fine-tune the glass transition temperature for conjugated polymers. The review paper is finished with perspectives on future directions on studying the glass transition phenomena of conjugated polymers. The goal of this perspective is to draw attention to challenges and opportunities of controlling, predicting, and designing polymeric semiconductors, specifically to accommodate their end use.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Tuning martensitic transitions in (MnNiSi) 0.65 (Fe 2 Ge) 0.35 through heat treatment and hydrostatic pressure

A first-order magneto-structural transition from a ferromagnetic orthorhombic TiNiSi-type martensite phase to a paramagnetic hexagonal Ni2In-type austenite phase was observed in (MnNiSi) 0.65 (Fe2Ge) 0.35 . In this work, we demonstrate that the first-order magneto-structural transition temperature for a given composition is tunable over a wide temperature range through heat treatment and hydrostatic pressure. The first-order transition temperature was reduced by over 100 K as the annealing temperature went from 600 to 900 °C, and this first-order transition was converted to second order when the sample was annealed at 1000 °C. The maximum magnetic-induced isothermal entropy change with μ0ΔH=7 T reaches -58 J/kg K for the sample annealed at 600 °C, and the relative cooling power reaches 558 J/kg for the sample annealed at 700 °C. Similar to the influence of annealing temperatures, the first-order martensitic transition temperatures were reduced as the application of hydrostatic pressure increased until they were converted to second order. Our results suggest that the (MnNiSi) 0.65 (Fe2Ge) 0.35 system is a promising platform for tuning magneto-structural transitions and the associated magnetocaloric effects. Furthermore, a similar heat treatment methodology or application of hydrostatic pressure can be applied to MnNiSi-based shape memory alloys to tailor their working transition temperatures.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2023

Evidence for Bootstrap Percolation Dynamics in a Photoinduced Phase Transition

Upon intense femtosecond photo-excitation, a many-body system can undergo a phase transition through a non-equilibrium route, but understanding these pathways remains an outstanding challenge. Here, we use time-resolved second harmonic generation to investigate a photo-induced phase transition in Ca 3 Ru 2 O 7 and show that mesoscale inhomogeneity profoundly influences the transition dynamics. We observe a marked slowing down of the characteristic time τ that quantifies the transition between two structures. τ evolves non-monotonically as a function of photo-excitation fluence, rising from below 200 fs to ~1.4 ps, then falling again to below 200 fs. To account for the observed behavior, we perform a bootstrap percolation simulation that demonstrates how local structural interactions govern the transition kinetics. Finally, our work highlights the importance of percolating mesoscale inhomogeneity in the dynamics of photo-induced phase transitions and provides a model that may be useful for understanding such transitions more broadly.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2021

Transition Analysis for the CRM-NLF Wind Tunnel Configuration

This paper presents the results of an ongoing study into the linear stability characteristics of the boundary layer flow over the common research model with natural laminar flow (CRMNLF) aircraft configuration. The flow conditions match selected test conditions from a recent wind tunnel experiment in the National Transonic Facility at the NASA Langley Research Center. Previous work involving parallel stability computations of a boundary layer flow based on the conical flow approximation has shown that the measured onset of laminar-turbulent transition during the experiments can be correlated with the linear amplification of Tollmien- Schlichting (TS) and stationary crossflow (CF) instabilities in the swept wing boundary layer. Here, we examine the effects of the simplifying approximations in both basic state computation and the stability analysis, with the goal of quantifying the resulting changes in the N-factor correlations. Specifically, the basic states are computed by using full Navier-Stokes equations and the stability analysis is performed by using a nonorthogonal coordinate system that allows a clear distinction between planar TS and CF instabilities. Furthermore, the effects of curvature and nonparallel mean flow have been included in the stability computations based on the parabolized stability equations (PSE). The fully turbulent Reynolds-Averaged-Navier-Stokes (RANS) mean flow solutions show good agreement with the measured wall pressure distribution. Viscous-inviscid interactive effects are observed to be important because the shock fronts along the suction surface are influenced by the imposed transition front. The stability results confirm the previous findings related to TS amplification within the inboard region of the wing and the dominance of stationary CF modes in the outboard region. However, given the close proximity of the measured transition front and the dual shock system within the outer part of the wing, the onset of transition may well be shock limited within the outboard region. In general, the transition criterion based on the dual N-factor method with N TS = N CF = 6 is reasonably successful at correlating with the measured transition fronts at Re MAC = 15 million and AoA = 1.5, 2 degrees; however, the low values of the correlating N-factors at Re MAC = 17.5 million support the hypothesis that the measured transition at the higher Reynolds number may have been strongly influenced by the merging of turbulent wedges that originate from surface imperfections near the leading edge.

Boundary layer transition↗

NASA NTRS2021

Hypersonic Boundary-Layer Transition on Blunted Cones at Angle of Attack

Experimental studies of cones at several high-speed facilities have demonstrated that, for small nosetip bluntness, transition onset over a circular cone moves upstream along the leeward side and downstream along the windward side, but this trend may be reversed at large bluntness values, where transition onset moves downstream along the leeward side and upstream along the windward side. A theoretical and numerical investigation is performed to characterize the effects of nose bluntness on disturbance amplification over the circular cone for several angles of attack, with the goal of understanding the potential physical mechanisms behind the experimental observations. The three-dimensional laminar basic states over a 1.5 m long, 7-degree half-angle cone with 9.525 mm nosetip radius are computed for selected angles of attack values and freestream conditions that are selected to match the Mach 10 experiments conducted within the Hypervelocity Wind Tunnel 9 at the Arnold Engineering Development Complex (AEDC). The solutions at a freestream unit Reynolds number of 17.1 million per meter are used to perform detailed instability analyses for angles of attack equal to 0, 1, 3, and 5 degrees. Results indicate that the linear amplification of stationary crossflow waves along inflection lines may begin to influence transition along the acreage of the cone for angles of attack equal to or larger than 5 degrees. The measured trend in transition front with respect to increasing angle of attack is found to be consistent with the predicted increase in the amplification factors for Mack mode disturbances along the streamline trajectories. The increase in Mack mode amplification along the windward ray for higher angles of attack is shown to be the result of a progressively earlier entropy-layer swallowing. Computations also indicate that the transition amplification factor along the windward ray is not constant and increases with the angle of attack and that the transition #-factors along the leeward ray are rather small. The nonmodal analysis for zero degrees angle of attack shows that entropy-layer disturbances with appreciably strong energy growth can coexist with Mack mode instabilities at the measured transition location.

Boundary Layer Transition↗

NASA NTRS2021

Coupling of the FUN3D Unstructured Flow Solver and the LASTRAC Stability Code to Model Transition

We develop an iterative automated method to predict transition locations in boundary-layer flows by using the FUN3D solver to perform flow simulations and the LASTRAC code for linear stability computations. The coupling of FUN3D and LASTRAC allows for a robust physics-based approach to model boundary-layer transition by analyzing the growth of different instability waves and then using that information to iteratively update the resulting transition location. There is no user involvement during the iterative computations. We apply this automated method to subsonic flow over a flat plate with a sharp leading edge. The final solution has regions of laminar and turbulent flow with a transition onset location that agrees with experiments and stability-based correlations. This iterative automated method is also applied to an NLF(1)-0416 airfoil for conditions with and without a separation bubble. Along with predicting transition locations, we compare the streamwise distributions of surface-pressure and skin-friction coefficients to a transport-equation-based model. We consider a 6:1 prolate spheroid at three angles of attack, namely, five, ten, and fifteen degrees, where mixed-mode transition occurs due to both Tollmien-Schlichting and crossflow instabilities. The skin-friction contours and transition fronts at every angle of attack from our iterative automated method show good agreement with past experimental and computational results in the literature for the 6:1 prolate spheroid.

Transition↗

DOE OSTI2025

Observable measurement-induced transitions

One of the main postulates of quantum mechanics is that measurements destroy quantum coherence (wave function collapse). Recently it was discovered that in a many-body system dilute local measurements still preserve some coherence across the entire system. As the measurement density is increased, a phase transition occurs that is characterized by the disentanglement of different parts of the system. Unfortunately, this transition is impossible to observe experimentally for macroscopic systems because it requires an exponentially costly full tomography of the many-body wave function or a comparison with the simulation on an oracle classical computer. In this work we report the discovery of another measurement-induced phase transition that can be observed experimentally if quantum dynamics can be reversed. On one side of this phase transition the quantum information encoded in some part of the Hilbert space is fully recovered after the time inversion. On the other side, all quantum information is corrupted. This transition also manifests itself as the change in the behavior of the probability to observe the same measurement outcome in the process that consists of identical blocks repeated many times. In each block the unitary evolution is followed by the measurement. On one side of the transition the probability decreases exponentially with the number of repetitions, on the other it tends to a constant as the number of repetitions is increased. We confirm the existence of the proposed phase transition through numerical simulations of realistic quantum circuits and analytical calculations using an effective random-matrix theory model.

Measurement-induced phase transitions↗

DOE OSTI2020

Effects of cluster expansion on the locations of phase transition boundary as a first step to quantify uncertainty in first principles statistical mechanics framework

Predicting phase diagrams from first principle calculations eliminates the need of tedious experimental trials and errors. Fully automating first principle phase diagram calculations without any sort of human intervention has been a long daunting task and troubling scientific communities for decades. This grand problem remains not fully resolved, largely due to the vastly high-dimensional parameter space associated with density functional theory, cluster expansion, lattice Monte Carlo, and the substantial uncertainty propagating through a set of complex simulations. As a first step to tackle this grand problem, we reported a first demonstration of how sensitive phase boundary locations can be to various cluster expansion fittings and input DFT training data. To the best knowledge of the authors, this study reported the first ever attempt to quantify uncertainty in first principles statistical mechanics framework. In addition, a semi-automated phase transition detection algorithm has been devised in this paper to deal with the associated statistical errors and uncertainties from Monte Carlo method and its predecessor DFT calculations and cluster expansions. This algorithm has been applied in a classical cluster expansion Mg-Cd binary alloy system to detect phase transitions at various locations of phase diagram using different cluster expansions to demonstrate its predictive power and quantify uncertainties. The results suggested that using Chebyshev basis function shifted the transition locations toward the dilute solid solution phase and expanded the phase stability of concentrated ordered phases to wider composition range. The addition of perturbed defect configurations into training data set lowered the order-disorder transition temperature to be away from true transition temperature, suggesting the transition nature is indeed configurational disorder dominated rather than defect assisted. Finally, we found that the weighting has negligible effect on the transition locations, except for the case of using Chebyshev basis function to fit all non-weighted configurations that can be susceptible to Monte Carlo sampling hysteresis.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Solid-state phase transitions of two quaternary metallic fuel alloys (U-2.5Mo-2.5Ti-5.0Zr and U-1.5Mo-1.5Ti-7.0Zr in wt. %)

This study focuses on the solid-state phase transitions of two quaternary fuel alloys for fast reactors: U-1.5Mo-1.5Ti-7.0Zr (U-MT7Z) and U-2.5Mo-2.5Ti-5.0Zr (U-MT5Z). Here, the phase transitions were determined by differential scanning calorimetry (DSC), X-ray powder diffraction (XRD), and scanning electron microscopy/energy dispersive X-ray spectroscopy (SEM/EDS). To identify the high temperature phases, the alloys were annealed at 873K, 948K, 1023K, and 1123K (all under 72 hours). Combining those characterizations, the phase transitions are determined. In U-MT7Z, there is one phase transition observed, and it is ascribed to α + U 2 Ti → γ transition. In U-MT5Z, two transitions are found. The first transition is α → γ, while the second is U 2 Ti → γ. The γ phase onset temperature of U-MT5Z is lower than that of U-MT7Z due to the higher Mo content.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2019

Reentrant glass transition leading to ultrastable metallic glass

Polyamorphs are often observed in amorphous matters, and a representative example is the reentrant glass transition in colloid systems. For metallic amorphous alloys, however, the cases reported so far are limited to metallic glasses (MGs) that undergo electronic transitions under gigapascal applied pressure, or the presence of two liquids at the same composition. In this paper, we report the first observation of a reentrant glass transition in MGs. This unusual reentrant glass transition transforms an MG from its as-quenched state (Glass I) to an ultrastable state (Glass II), mediated by the supercooled liquid of Glass I. Specifically, upon heating to above its glass transition temperature under ambient pressure, Glass I first transitions into its supercooled liquid, which then transforms into a new Glass II, accompanied by an exothermic peak in calorimetric scan, together with a precipitous drop in volume, electrical resistance and specific heat, as well as clear evidence of local structural ordering on the short-to-medium-range scale revealed via in-situ synchrotron X-ray scattering. Atomistic simulations indicate enhanced ordering of locally favored motifs to establish correlations in the medium range that resemble those in equilibrium crystalline compounds. The resulting lower-energy Glass II has its own glass transition temperature higher than that of Glass I by as much as 50 degrees. This route thus delivers a thermodynamically and kinetically ultrastable MG that can be easily retained to ambient conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Redesigning large-scale multimodal transit networks with shared autonomous mobility services

Here, this study addresses a large-scale multimodal transit network design problem, with Shared Autonomous Mobility Services (SAMS) as both transit feeders and an origin-to-destination mode. The framework captures spatial demand and modal characteristics, considers intermodal transfers and express services, determines transit infrastructure investment and path flows, and generates transit routes. A system-optimal multimodal transit network is designed with minimum total door-to-door generalized costs of users and operators, satisfying transit origin-destination demand within a pre-set infrastructure budget. Firstly, the geography, demand, and modes in each zone are characterized with continuous approximation. The decisions of network link investment and multimodal path flows in zonal connection optimization are formulated as a minimum-cost multi-commodity network flow (MCNF) problem and solved efficiently with a mixed-integer linear programming (MILP) solver. Subsequently, the route generation problem is solved by expanding the MCNF formulation to minimize intramodal transfers. The model is illustrated through a set of experiments with the Chicago network comprised of 50 zones and seven modes, under three scenarios. The computational results present savings in traveler journey time and operator cost demonstrating the potential benefits of collaboration between multimodal transit systems and SAMS.

Autonomous vehicles↗

DOE OSTI2018

Mechanisms of Semiconducting 2H to Metallic 1T Phase Transition in Two-dimensional MoS 2 Nanosheets

In the present work, phase transition mechanisms from semiconducting 2H phase to metallic 1T phase in MoS 2 nanosheets were studied using density functional theory (DFT) method. Various 2H→1T phase transition mechanisms that consist of nucleation and propagation steps, which simulated by collective rotational and rotational/translational movements, single atom translational movement, as well as the gliding movement of one row for sulfur (S) atoms, on both the basal plane and Mo- and S-edges with different S coverages were investigated. On the perfect basal plane, the 1T phase nucleation is unlikely due to the extremely high barrier of 2.25 eV/atom. Whereas the presence of defective S vacancies on the basal plane dramatically facilitate the 1T phase nucleation and propagation around the defective sites by the collective rotational movement of three S atoms. On the 2H phase basal plane with two S vacancies, the kinetic barriers for the 1T phase nucleation are as low as of 0.66~0.77 eV/atom. Like the promoting effect of S vacancies on the phase transition over the basal plane, DFT results suggest that the S coverage on the Mo- and S-edges will affect the 1T phase nucleation and propagation. The 1T phase nucleation starting with the translational movement of single S atom on the bare Mo-edge and the gliding movement of an entire row of S atoms on the S-edge with 50%S coverage are kinetically favorable. While the 1T phase formation at the Mo-edge with 50%S coverage and the S-edge with 100% S coverage are unlikely. The present work not only confirms the important role of S vacancies/coverages in the 2H-1T phase transition, but also provides new insight into how and where the 2H-1T phase transition occurs at the atomic level, which also sheds light on the general phase transition mechanism for two-dimensional transition metal dichalcogenide materials. The work was financially supported by the National Natural Science Foundation of China (No. 21476012, 21571012, and 91534201). Q. Jin appreciates the joint Ph.D. scholarship support from the China Scholarship Council. The computing time was granted by a scientific theme user proposal in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), which is a U.S. Department of Energy national scientific user facility located at PNNL in Richland, Washington. D. Mei is supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences.

Molybdenum disulfide, phase transition, sulfur vac↗

DOE OSTI2026

An Atom-Precise Approach to Damp First-Order Phase Transitions and Its Implications for Neuromorphic Signal Processing

Neuromorphic computing inspired by mammalian intelligence aims to emulate the nonlinear dynamics of biological neurons and synapses to achieve fast, low-energy, and highly efficient information processing. Brain-inspired computing relies on the design and discovery of materials exhibiting nonlinear current–voltage profiles, frequently underpinned by electronic state transitions, to achieve spiking neurons and dynamically tunable synapses. A signature challenge in the design of artificial neurons is controlling the steepness of first-order transitions in active elements, as abrupt transitions are at risk of driving unstable voltage and temperature oscillations, which result in catastrophic device failure. A critical knowledge gap is the lack of structure–function correlations mapping the composition and atomistic structure of crystalline solids to nonlinear dynamical response characteristics. Here, we address the key question of how modification of atomistic structure correlates with alteration of neuron-like functionality. Constructing oscillator circuits from millimeter-scale single crystals enables high-resolution atomic structure solutions, which we use to demonstrate that the selective positioning of Pb cations modifies charge ordering along a one-dimensional CuxV2O5 framework even at low insertion stoichiometries, thereby providing an atom-precise design parameter for damping first-order transitions. We use temperature-variant X-ray diffraction and X-ray spectroscopy to elucidate the suppression of Cu-ion shuttling based on the precise positioning of Pb ions in seven-coordinated tunnel interstitial sites as the mechanistic basis for transition broadening, thus bridging a critical gap between statistical mechanics and quantum chemical descriptions of phase transitions. Such mechanistic understanding thus paves the way to site-selective modification strategies for modulating the sharpness of first-order transitions, with an exemplary demonstration here in tuning neuronal signal processing.

Crystal structure↗