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DOE OSTI2025

Interaction of magnetic fields with spinons in a fractionalized state

The 4d-electron trimer lattice Ba₄Nb₁₋ₓRu₃₊ₓO₁₂ exhibits either a quantum spin liquid (QSL) or a heavy-fermion strange metal (HFSM) phase, depending on Nb content. In the QSL state, itinerant spinons act as effective heat carriers, enhancing thermal conductivity. Strikingly, applying a magnetic field up to 14 T causes an abrupt, up-to-5000% increase in heat capacity below 150 mK, disrupting the linear temperature dependence typical of both phases. Meanwhile, AC susceptibility and electrical resistivity remain nearly unchanged, while thermal conductivity drops by up to 40% below 4 K. These results suggest spinons, despite being charge-neutral, are highly sensitive to magnetic fields at low temperatures. We propose that the magnetic field could induce Anderson localization of spinons, creating emergent non-magnetic two-level systems responsible for the Schottky-like anomaly in heat capacity. These findings point to a previously unexplored regime of spinon dynamics, potentially governed by field-induced localization and distinct from conventional magnetic or transport signatures.

Condensed-matter physics↗

DOE OSTI2022

A detailed analysis of the dynamics of fast neutrino flavor conversions with scattering effects

We calculate the dynamics of fast neutrino flavor conversions with Boltzmann collisions of neutrino scatterings in a homogeneous system. We find the enhancement or suppression of the flavor conversions in various setups of the collision terms. We analyze the mechanism of fast flavor conversions based on the motion of polarization vectors in the cylindrical coordinate analogous to a pendulum motion. The phases of the all the polarization vectors synchronize in the linear evolution phase, and the phase deviation from the Hamiltonian governs the neutrino flavor conversions. In a non-linear regime of flavor conversions, the collision terms induce a spiral motion of the polarization vector and gradually make the phase space smaller. The collision terms align all of the polarization vectors, and the flavor conversions eventually settle into equilibrium when the distributions of neutrinos become isotropic. Though our current analysis does not fully clarify the non-linear phenomena of fast flavor conversions, the framework of the pendulum motion gives a new insight into this complicated phenomenon that will be helpful in further studies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

SIF and Vegetation Indices in the US Midwestern Agroecosystems, 2016-2021, Carbon Monitoring System (CMS)

This dataset contains half-hourly ground solar-induced chlorophyll fluorescence (SIF) and vegetation indices including NDVI, EVI, Red edge chlorophyll index, green chlorophyll index, and photochemical reflectance index at seven crop sites in Nebraska and Illinois for the period 2016-2021. Four sites were located at Eddy Covariance (EC) tower sites (sites US-Ne2, US-Ne3, US-UiB, and US-UiC), and three sites were located on private farms (sites Reifsteck, Rund, and Reinhart). The sites were either miscanthus, corn-soybean rotation or corn-corn-soybean rotation. The spectral data for SIF retrieval and hyperspectral reflectance for vegetation index calculation were collected by the FluoSpec2 system, installed near planting, and uninstalled after harvest to collect whole growing-season data. Raw nadir SIF at 760 nm from different algorithms (sFLD, 3FLD, iFLD, SFM) are included. SFM_nonlinear and SFM_linear represent the Spectral fitting method (SFM) with the assumption that fluorescence and reflectance change with wavelength non-linearly and linearly, respectively. Additional data include two SIF correction factors including calibration coefficient adjustment factor (f_cal_corr_QEPRO) and upscaling nadir SIF to eddy covariance footprint factor (ratio_EC footprint, SIF pixel), and measured FPAR from quantum sensors and Rededge NDVI calculated FPAR. The data are provided in comma-separated values (CSV) format.

Ameriflux↗

DOE OSTI2026

Discovering novel therapeutic V H Hs for emerging viruses: perspectives from VEEV selection strategies

Introduction: Evolution or emergence of a new viral variant is a significant public health concern. Alphaviruses, such as Venezuelan equine encephalitis virus (VEEV), are mosquito-borne viruses which are becoming more prevalent due to expansion of vector habitats. Despite this, there are currently no antiviral therapies or FDA-approved vaccines available to treat or prevent VEEV infection. The increased prevalence of such viruses provides opportunities for novel variants to evolve. Key therapeutic molecules that could be developed against viral pathogens are recombinant antibodies or antibody fragments, such as the variable heavy domain of heavy chain antibodies (V H Hs). Methods: In vitro selections offer a promising pathway for identification of therapeutic antibodies, here we explored isolation of V H Hs using phage and yeast display methodology with three antigen formats 1) recombinant E2, 2) linear peptides of E2, selected based on molecular dynamics analysis, and 3) UV inactivated virus. Results: Here we report four novel “human” V H Hs which bind to the VEEV E2 protein selected using different strategies that include both computational and biochemical design of suitable antigens and whole virus selections. These V H Hs have distinct complementarity-determining regions (CDRs). Multiple VHHs bind to the VEEV viral particles in ELISAs, and we report the peptide epitope recognized by these V H Hs. Discussion: Though non-neutralizing, these V H Hs bind to and sequester VEEV viral particles preventing infection, demonstrating the potential of these V H Hs to perform viral “sponging” which represents a novel therapeutic approach. The selection strategies we report may have applications to further antibody developments against other viruses.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

RELAP-7 Application and Enhancement for FLEX Strategies and ATF Behavior under Extended Loss of AC Power Conditions

This report summarizes the results of a three-year research project sponsored by the U.S. Department of Energy (DOE) Nuclear Energy University Program (NEUP) to enhance and apply the RELAP-7 code by adding and improving several important components (e.g., a mechanistic Reactor Core Isolation Cooling (RCIC) system model) for thermal hydraulic studies of LWRs under ELAP conditions and evaluating the time available for transition to portable FLEX equipment. The project team included University of Massachusetts–Lowell, The Ohio State University, Texas A&M University, Idaho National Laboratory and Oak Ridge National Laboratory. In the Fukushima accident, it was found that the RCIC system played a crucial role in delaying core meltdown by almost three days in Fukushima Daiichi Unit 2, because of self-regulated operation of the steam driven RCIC turbine-pump injection system. Steam flow in the convergent-divergent nozzles of the RCIC Terry turbine is two-phase non-equilibrium transonic flow with homogenous nucleation condensation. To more accurately predict the dynamic process and behavior of the transonic compressible steam flow, a one-dimensional transient two-phase analytical model is presented. A simplified four-fluid model was employed in the present work with the consideration of four separate fluid fields: vapor, liquid film, entrained droplets and condensed droplets. The mass, momentum and energy interactions between the fluids were considered and modeled. An extended seven-equation non-equilibrium critical flow model was developed to obtain the critical pressure and velocities of each phase at the nozzle throat. To predict the wetness in the divergent section, a mechanistic nucleation condensation model was integrated in the nozzle analysis model, considering the generation and consequent growth of droplets. The governing differential equations on a staggered grid were discretized using the second-order Lax-Wendroff scheme with a flux limiter, and the Semi-Implicit Method for Pressure-Linked Equation (SIMPLE) algorithm was employed to solve the discrete linear system. To demonstrate the predictability and reliability of the physical models and the numerical method proposed in the present work, three representative nozzles were modeled and simulated. The results show good agreement with the available experimental data, even for condensation shock. Then, the 1D nozzle model was employed to obtain nozzle flow tables of the Terry turbine nozzle for different working pressures which can cover the operation pressure range of the RCIC system. A mechanistic RCIC turbine-pump system model was developed and implemented in the system code TRACE to simulate dynamic responses of the RCIC system under Beyond Design Basis Accident (BDBA) conditions. The turbine-pump governing equations are based on the control volume approach of the angular momentum balance. The physics based mechanistic RCIC model was developed using the TRACE control system components (i.e., signal variables, control blocks, and tables), and incorporated into a TRACE boiling water reactor (BWR) model. The TRACE model in this report has a detailed nodalization of the reactor pressure vessel (RPV), and all of the major flow paths and system components, including the safety relief valves (SRVs) and the containment suppression pool and drywell. Based on the nozzle flow tables generated from the 1D nozzle model developed, the turbine drive torque can be calculated from table lookup. Since the detailed specifications of the RCIC pump are unavailable, the homologous curves for a Bingham pump were used in the current pump component. A station black-out (SBO) accident test problem was selected to demonstrate the TRACE RCIC model. The short-term SBO simulations were performed for two cladding materials: Zircaloy and FeCrAl, to demonstrate the effect of the accident tolerant fuel cladding on fuel heat-up under BDBA accident conditions. The wetwell plays a vital safety role in SBO and other BWR accident scenarios in that it can reduce containment pressure and supply additional core make-up water. The suppression pool temperature distribution has a very large impact on both RPV and containment pressure. Thus, another novel contribution of the project comes mainly from an improved, systems-level wetwell model which can capture buoyancy-induced thermal stratification effects due to steam injection and condensation. A two-zone stratified wetwell model has been implemented in RELAP-7 and some results from that model are presented. This wetwell model is capable of simulating thermal stratification due to a low steam mass injection rate. With a low mass flow rate, the model assumes that all the steam condenses within the pipe and the resulting plume can be approximated with a purely buoyant, heat-source driven model. The wetwell model developed with these assumptions is adequate to simulate slow transients such as extended SBO transients.

42 ENGINEERING↗

NASA NTRSDate not supplied

A New Approach for a Wider Class of Entropy Split Methods for Compressible Gas Dynamics and MHD

The high order entropy split methods of Sjögreen & Yee [1, 2] by entropy splitting of the compressible Euler (inviscid) flux derivatives for a thermally-perfect gas are based on Harten’s entropy function [3, 4, 5]. Their derivation takes advantage of the homogeneity property of Euler flux, symmetrizable Euler flux derivatives and energy-norm stability in conjunction with high order classical spatial central, DRP (dispersion relation-preserving) [6, 7, 8] or Padé (compact) spatial discretizations [9] with summation-by-parts (SBP) operators [10]. Our entropy split methods have been proven entropy conserving and stable [1, 11, 12]. Our proofs do not rely on a two-point numerical flux, but rather only a linear difference operator is required to derive these methods. To extend the entropy split method for the MHD, we used the Godunov symmetrizable non-conservative MHD form [12, 13, 14]. These high order entropy split methods not only preserve certain physical properties of the chosen governing equations but are also known to either improve numerical stability, and/or minimize aliasing errors in long time integration of turbulent flow computations without the aid of added numerical dissipation. In our previous published work, extensive error norm comparison with grid refinement was performed to show the high accuracy performance of these methods. These studies also showed how well the entropy split methods conserve the entropy, momentum and mass, and preserve the kinetic energy for long time integration of the various flows [1, 2, 12, 13, 14]. The objective of the present work is to use a new approach to obtain a wider class of entropy split methods consisting of a two-point numerical flux portion and a non-conservative portion in such a way that the homogeneity property of the compressible Euler flux is not required. For high order classical spatial central, DRP (dispersion relation-preserving) or Padé (compact) spatial discretizations, this new approach can be proven to be entropy conservative with conservative spatial dsicretizations while at the same time allowing a wider class of symmetrizable inviscid flux derivatives. We also use this generalization to derive an entropy split scheme that is entropy conserving for the equations of MHD without the homogeneity property using the Godunov symmetrizable ideal MHD formulation [15].

High Order Physical Preserving Methods↗

DOE OSTI2021

Characteristics of thermospheric infrasound predicted using ray tracing and weakly non-linear waveform analyses

Infrasonic signals refracted by thermal gradients in the rarefied upper atmosphere are modeled using a combination of ray tracing and weak shock theory to develop an understanding of thermospheric infrasound signals produced by energetic, transient sources. Canonical arrival structures in the form of u-wave signatures are identified for returns refracted at lower altitudes within the thermosphere, and possible multi-pathing produced by effective sound speed inflections are investigated to elucidate more complex arrival structures, which are found to be spatially localized. Furthermore, variability in the source characteristics is investigated and it is found that whereas some waveform phase information is lost due to finite amplitude effects, arrival characteristics are strongly dependent on the peak overpressure near the source. Variability in the propagation path is considered using archived atmospheric specifications and implies that despite uncertainties related to the dynamic and sparsely sampled nature of the atmosphere, thermospheric signatures might be useful in estimating the yield for explosive sources. Last, thermospheric arrivals from a failed rocket launch, as well as those from several large chemical explosions, are analyzed and it is found that qualitative trends match those predicted, and analyses here provide additional insight into such signatures.

42 ENGINEERING↗

DOE OSTI2024

Impact of magnetic and electric fields on the free energy to form a calcium carbonate ion-pair

Electromagnetic fields are used in water treatment and desalination to regulate scale formation and extend the lifetime of membranes. External electric and magnetic fields can promote or suppress mineral nucleation and growth. However, the molecular-scale mechanisms of such processes remain unknown. Computing the free energies needed to form ion pairs under external fields provides important insights into understanding the elemental steps during the initial formation of mineral scales. In this paper, we used molecular dynamics combined with metadynamics simulations to investigate the free energies of forming the [Ca–CO 3 ] 0 ion pair, a fundamental building block of carbonate scales, under a range of magnetic (up to 10 T) and electric (up to 10 V m −1 ) fields in water. The presence of constant magnetic or electric fields favored the ion pairing reaction and lowered the free energies by up to 3% to 6%. The internal energy and entropic components of the free energy showed significant changes and exhibited non-linear behavior with increasing field strength. The [Ca–CO 3 ] 0 ion pairing is an entropy-driven process in the absence of an external field, but the mechanism shifts to an internal energy-driven process under selected external fields, suggesting possible changes in the nucleation pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Flashback Studies of High-Hydrogen Flames using High-Speed OH Planar Laser-Induced Fluorescence

Flame flashback is a crucial challenge during the application of high-hydrogen fuels for the development of next-generation lean premixed combustors. The fundamentals of stable flame configuration, flashback phenomena, and spatiotemporal information of flame dynamics in a premixed, swirl-stabilized burner are investigated experimentally at atmospheric pressure conditions using high-repetition-rate nanosecond (ns)-duration hydroxyl radical planar laser-induced fluorescence (OH-PLIF) measurements. The inlet conditions are varied systematically with respect to equivalence ratio (ϕ), hydrogen percentage in a hydrogen-methane mixture (50%–90%) and pre-mixer velocities and the experiments are performed on the burner modified to provide optical access to the premixing section. Signal interferences such as saturation effects, background chemiluminescence, and laser non-uniformity issues were minimized or corrected during data acquisition and subsequent data processing steps. A stable flame characterization was performed at 20 kHz-repetition-rate for varied pre-mixer velocities, hydrogen content and ϕ in the reactant mixture and lift-off length (L) investigation showed dependence on each of these parameters. Flame dynamics such as flame flashback events, local ignition, local extinction, flame curvature as well as the main reaction zone of the combustion mechanism are well characterized. Flashback ϕ showed an expected linearly increasing trend with increasing pre-mixer velocity and decreasing hydrogen content and the conclusions drawn aligned well with detailed L investigation. Such spatially and temporally resolved kHz-rate OH-PLIF is a promising technique to observe rapidly occurring flashback dynamics and can further validate turbulence-chemistry interaction models of swirling flames.

Parajuli, Pradeep↗

DOE OSTI2026

A Space-Time Fluid (Unabridged)

Purpose: This essay is a retelling of general relativity in a language in which space-time geometry is expressed as a fluid. This trivial and useful reformulation gives 1) a non-perturbative covariant description of cosmological inhomogeneities and 2) a simple formula describing how cosmic inhomogeneities are generated on super-horizon scales. Methods: Equating the Ricci curvature with the associated matter stress-energy gives a description of space-time geometry in terms of fluid properties. These locally measurable (covariant) non-perturbative quantities are in some ways superior to commonly used "gauge invariant" quantities. The dynamics of a quantity (kurvature) which describes cosmological inhomogeneities is described in detail. A detailed comparison is made of space-time fluid dynamics with that of a classical (Newtonian physics) fluid. Results: The fluid lexicon permits an unambiguous definition of the velocity of space-time. The evolution of the space-time fluid is in many ways identical with that of the classical fluid when expressed in Lagrangian coordinates. Kurvature is a measure of the specific binding energy of the fluid and is a most useful covariant measure of cosmological inhomogeneities. For plausible matter models kurvature will increase, even on super-horizon scales, due to non-linear hydrodynamic effects rather than gravity. This phenomena is also exhibited by classical fluids. Conclusion: The space-time fluid representation of geometrodynamics gives a simple and useful description of the evolution of cosmological inhomogeneities.

Stebbins, Albert [Fermilab] (ORCID:000000023807725↗

NASA NTRS2005

Cycle-averaged dynamics of a periodically driven, closed-loop circulation model

Time-varying elastance models have been used extensively in the past to simulate the pulsatile nature of cardiovascular waveforms. Frequently, however, one is interested in dynamics that occur over longer time scales, in which case a detailed simulation of each cardiac contraction becomes computationally burdensome. In this paper, we apply circuit-averaging techniques to a periodically driven, closed-loop, three-compartment recirculation model. The resultant cycle-averaged model is linear and time invariant, and greatly reduces the computational burden. It is also amenable to systematic order reduction methods that lead to further efficiencies. Despite its simplicity, the averaged model captures the dynamics relevant to the representation of a range of cardiovascular reflex mechanisms. c2004 Elsevier Ltd. All rights reserved.

Non-NASA Center↗

DOE OSTI2020

Extended x-ray emission times of clusters in intense x-ray pulses

Novel experimental spectroscopic and imaging techniques have been developed to exploit x-ray free-electron laser (XFEL) for studying structure and dynamic of non-periodic entities at atomic spatial resolution and femtosecond timescales.Recently, intensity correlation of x-ray fluorescence, based on the principle introduced by Hanbury Brown and Twiss [R. Hanbury Brown and R. Q. Twiss, Nature (London) 177, 27 (1956)], has been proposed for high-resolution imaging of a three-dimensional arrangement of atoms. To explore the applicability of this fluorescence approach, we theoretically investigate fluorescence dynamics of nonperiodic systems subject to x-ray free electron laser (XFEL) pulses over a range of fluences from the linear to nonlinear x-ray absorption regimes as a function of system size, from a single atom to a cluster of 149 171 atoms. Fluorescence dynamics in the nonlinear x-ray regime differs from that in the weak x-ray field in that intense x-ray pulses interrupt the fluorescence dynamics by multiphoton absorption creating a dense electron environment within the sample on a femtosecond timescale. In large systems, the presence of both recombination and photoionization pathways gives rise to an enhanced Kα and Kα h emission yield and an extended emission time beyond the lifetime of the core-excited states. Our analysis suggests that, in an intense x-ray pulse, the Kα h emission line can be a good candidate for fluorescence imaging as it has a higher yield and an emission time that is short relative to the x-ray-induced lattice distortion time.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRSDate not supplied

Parametric Mechanism Design Through Numerical Optimization and Physics Simulation

Design-Build-Test approaches for developing spaceflight hardware are prohibitively time and cost intensive and often lead to suboptimal mechanism designs. Approaches that couple machine learning and high-fidelity physics simulation could eliminate the need for hardware prototyping and dramatically accelerate the engineering design cycle, ultimately reducing cost. This work presents a modular NASA-developed toolchain to optimize hardware mechanisms in a virtual environment using numerical optimization and multi-body physics simulation. The toolchain enables multi-objective optimization, generates parametric CAD files that can be further post-processed by an end user, and can be expanded to optimize full systems and non-mechanical parameters such as feedback control variables. We demonstrate the toolchain through an independently verifiable design problem that optimizes wheel radius to achieve a desired linear velocity in a rigid-body physics environment when the wheel rotates at a constant angular speed, and then post-process the parametric CAD file of the optimal design generated by the tool before ultimately manufacturing it via 3D printing. We end with a discussion of how the toolchain can incorporate other analysis tools, including finite element analysis, computational fluid dynamics, and granular media simulations.

Optimization↗

NASA NTRSDate not supplied

An Optimization-Based Toolchain for Parametric Mechanism Design

Optimization↗

NASA NTRS1993

Research on Earth's rotation and the effect of atmospheric pressure on vertical deformation and sea level variability

The work done under NASA grant NAG5-485 included modelling the deformation of the earth caused by variations in atmospheric pressure. The amount of deformation near coasts is sensitive to the nature of the oceanic response to the pressure. The PSMSL (Permanent Service for Mean Sea Level) data suggest the response is inverted barometer at periods greater than a couple months. Green's functions were constructed to describe the perturbation of the geoid caused by atmospheric and oceanic loading and by the accompanying load-induced deformation. It was found that perturbation of up to 2 cm are possible. Ice mass balance data was used for continental glaciers to look at the glacial contributions to time-dependent changes in polar motion, the lod, the earth's gravitational field, the position of the earth's center-of-mass, and global sea level. It was found that there can be lateral, non-hydrostatic structure inside the fluid core caused by gravitational forcing from the mantle, from the inner core, or from topography at the core/mantle or inner core/outer core boundaries. The nutational and tidal response of a non-hydrostatic earth with a solid inner core was modeled. Monthly, global tide gauge data from PSMSL was used to look at the 18.6-year ocean tide, the 14-month pole tide, the oceanic response to pressure, the linear trend and inter-annual variability in the earth's gravity field, the global sea level rise, and the effects of post glacial rebound. The effects of mantle anelasticity on nutations, earth tides, and tidal variation in the lod was modeled. Results of this model can be used with Crustal Dynamics observations to look at the anelastic dissipation and dispersion at tidal periods. The effects of surface topography on various components of crustal deformation was also modeled, and numerical models were developed of post glacial rebound.

Wahr, John↗

NASA NTRS2016

Improving Fidelity of Launch Vehicle Liftoff Acoustic Simulations

Launch vehicles experience high acoustic loads during ignition and liftoff affected by the interaction of rocket plume generated acoustic waves with launch pad structures. Application of highly parallelized Computational Fluid Dynamics (CFD) analysis tools optimized for application on the NAS computer systems such as the Loci/CHEM program now enable simulation of time-accurate, turbulent, multi-species plume formation and interaction with launch pad geometry and capture the generation of acoustic noise at the source regions in the plume shear layers and impingement regions. These CFD solvers are robust in capturing the acoustic fluctuations, but they are too dissipative to accurately resolve the propagation of the acoustic waves throughout the launch environment domain along the vehicle. A hybrid Computational Fluid Dynamics and Computational Aero-Acoustics (CFD/CAA) modeling framework has been developed to improve such liftoff acoustic environment predictions. The framework combines the existing highly-scalable NASA production CFD code, Loci/CHEM, with a high-order accurate discontinuous Galerkin (DG) solver, Loci/THRUST, developed in the same computational framework. Loci/THRUST employs a low dissipation, high-order, unstructured DG method to accurately propagate acoustic waves away from the source regions across large distances. The DG solver is currently capable of solving up to 4th order solutions for non-linear, conservative acoustic field propagation. Higher order boundary conditions are implemented to accurately model the reflection and refraction of acoustic waves on launch pad components. The DG solver accepts generalized unstructured meshes, enabling efficient application of common mesh generation tools for CHEM and THRUST simulations. The DG solution is coupled with the CFD solution at interface boundaries placed near the CFD acoustic source regions. Both simulations are executed simultaneously with coordinated boundary condition data exchange.

Liever, Peter↗

DOE OSTI2021

The completed SDSS-IV extended Baryon Oscillation Spectroscopic Survey: N-body mock challenge for the eBOSS emission line galaxy sample

ABSTRACT Cosmological growth can be measured in the redshift space clustering of galaxies targeted by spectroscopic surveys. Accurate prediction of clustering of galaxies will require understanding galaxy physics, which is a very hard and highly non-linear problem. Approximate models of redshift space distortion (RSD) take a perturbative approach to solve the evolution of dark matter and galaxies in the universe. In this paper, we focus on extended Baryon Oscillation Spectroscopic (eBOSS) emission line galaxies (ELGs) that live in intermediate mass haloes. We create a series of mock catalogues using haloes from the Multidark and outer rim dark matter only N-body simulations. Our mock catalogues include various effects inspired by baryonic physics such as assembly bias and the characteristics of satellite galaxies kinematics, dynamics, and statistics deviating from dark matter particles. We analyse these mocks using the TNS RSD model in Fourier space and the convolution Lagrangian perturbation theory (CLPT) in configuration space. We conclude that these two RSD models provide an unbiased measurement of RSD within the statistical error of our mocks. We obtain the conservative theoretical systematic uncertainty of $3.3{{\ \rm per\ cent}}$, $1.8{{\ \rm per\ cent}}$, and $1.5{{\ \rm per\ cent}}$ in fσ8, α∥, and α⊥, respectively, for the TNS and CLPT models. We note that the estimated theoretical systematic error is an order of magnitude smaller than the statistical error of the eBOSS ELG sample and hence are negligible for the purpose of the current eBOSS ELG analysis.

Alam, Shadab↗

DOE OSTI2021

Kinetics of solid–liquid interface motion in molecular dynamics and phase-field models: crystallization of chromium and silicon

The results of molecular dynamics (MD) simulations of the crystallization process in one-component materials and solid solution alloys reveal a complex temperature dependence of the velocity of the crystal–liquid interface featuring an increase up to a maximum at 10–30% undercooling below the equilibrium melting temperature followed by a gradual decrease of the velocity at deeper levels of undercooling. At the qualitative level, such non-monotonous behaviour of the crystallization front velocity is consistent with the diffusion-controlled crystallization process described by the Wilson–Frenkel model, where the almost linear increase of the interface velocity in the vicinity of melting temperature is defined by the growth of the thermodynamic driving force for the phase transformation, while the decrease in atomic mobility with further increase of the undercooling drives the velocity through the maximum and into a gradual decrease at lower temperatures. At the quantitative level, however, the diffusional model fails to describe the results of MD simulations in the whole range of temperatures with a single set of parameters for some of the model materials. The limited ability of the existing theoretical models to adequately describe the MD results is illustrated in the present work for two materials, chromium and silicon. It is also demonstrated that the MD results can be well described by the solution following from the hodograph equation, previously found from the kinetic phase-field model (kinetic PFM) in the sharp interface limit. The ability of the hodograph equation to describe the predictions of MD simulation in the whole range of temperatures is related to the introduction of slow (phase field) and fast (gradient flow) variables into the original kinetic PFM from which the hodograph equation is obtained. The slow phase-field variable is responsible for the description of data at small undercoolings and the fast gradient flow variable accounts for local non-equilibrium effects at high undercoolings. The introduction of these two types of variables makes the solution of the hodograph equation sufficiently flexible for a reliable description of all nonlinearities of the kinetic curves predicted in MD simulations of Cr and Si. This article is part of the theme issue ‘Transport phenomena in complex systems (part 1)’.

Science & Technology - Other Topics↗