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At least 343 records · Page 19

Multi-fidelity Uncertainty Quantification for Homogenization Problems in Structure-Property Relationships from Crystal Plasticity Finite Elements

Crystal plasticity finite element method (CPFEM) has been an integrated computational materials engineering (ICME) workhorse to study materials behaviors and structure-property relationships for the last few decades. These relations are mappings from the microstructure space to the materials properties space. Due to the stochastic and random nature of microstructures, there is always some uncertainty associated with materials properties, for example, in homogenized stress-strain curves. For critical applications with strong reliability needs, it is often desirable to quantify the microstructure-induced uncertainty in the context of structure-property relationships. However, this uncertainty quantification (UQ) problem often incurs a large computational cost because many statistically equivalent representative volume elements (SERVEs) are needed. In this article, we apply a multi-level Monte Carlo (MLMC) method to CPFEM to study the uncertainty in stress-strain curves, given an ensemble of SERVEs at multiple mesh resolutions. By using the information at coarse meshes, we show that it is possible to approximate the response at fine meshes with a much reduced computational cost. We focus on problems where the model output is multi-dimensional, which requires us to track multiple quantities of interest (QoIs) at the same time. In conclusion, our numerical results show that MLMC can accelerate UQ tasks around 2.23x, compared to the classical Monte Carlo (MC) method, which is widely known as ensemble average in the CPFEM literature.

36 MATERIALS SCIENCE↗

Modeling the diffusion of heat energy within composites of homogeneous materials using the uncertainty principle

The goal of this paper is to develop a highly accurate and efficient numerical method for the solution of a time-dependent partial differential equation with a piecewise constant coefficient, on a finite interval with periodic boundary conditions. The resulting algorithm can be used, for example, to model the diffusion of heat energy in one space dimension, in the case where the spatial domain represents a medium consisting of two homogeneous materials. The resulting model has, to our knowledge, not yet been solved in closed form through analytical methods, and is difficult to solve using existing numerical methods, thus suggesting an alternative approach. The approach presented in this paper is to represent the solution as a linear combination of wave functions that change frequencies at the interfaces between different materials. It is demonstrated through numerical experiments that using the Uncertainty Principle to construct a basis of such functions, in conjunction with a spectral method, a mathematical model for heat diffusion through different materials can be solved much more efficiently than with conventional time-stepping methods.

97 MATHEMATICS AND COMPUTING↗

In situ measurements of a homogeneous to heterogeneous transition in the plastic response of ion-irradiated <111> Ni microspecimens

We report on the use of quantitative in situ microcompression experiments in a scanning electron microscope to systematically investigate the effect of self-ion irradiation damage on the full plastic response of <111> Ni. In addition to the well-known irradiationinduced increases in the yield and flow strengths with increasing dose, we measure substantial changes in plastic flow intermittency behavior, manifested as stress drops accompanying energy releases as the driven material transits critical states. At low irradiation doses, the magnitude of stress drops reduces relative to the unirradiated material and plastic slip proceeds on multiple slip systems, leading to quasi-homogeneous plastic flow. In contrast, highly irradiated specimens exhibit pronounced shear localization on parallel slip planes, which we ascribe to the onset of defect free channels normally seen in bulk irradiated materials. Our in situ testing system and approach allows for a quantitative study of the energy release and dynamics associated with defect free channel formation and subsequent localization. As a result, this study provides fundamental insight to the nature of interactions between mobile dislocations and irradiation-mediated and damage-dependent defect structures.

36 MATERIALS SCIENCE↗

Effect of heat treatment on microstructural evolution and hardness homogeneity in laser powder bed fusion of alloy 718

The thermal history developed in laser powder bed fusion (LPBF) processes has been shown to be complex resulting in equally complex microstructures and mechanical properties. Microscopic observations and Vickers micro-hardness mapping measurements were carried out on diff ;erent section planes of LPBF alloy 718 cuboids. Three-dimensional finite element analysis was used to simulate thermal history and to predict the residual stress distribution in the as-built material. Computational thermodynamics was used to predict the micro-segregation and nucleation driving force of various phases in the bulk and in segregated regions. Varied heat-treatments such as simulated hot isostatic pressing, and double aging were applied. Their influence on the microstructure, microsegregation, precipitate formation, and micro-hardness variations of LPBF alloy 718 were investigated. Hardness map results showed heterogeneous micro-hardness on the xy- and xz-planes of the as-built parts where the bottom plane and center regions had larger hardness of ~315 HV 0.5 while the top plane and contours showed hardness of ~300 HV 0.5 . It was found that the aging treatment increased the overall hardness of the as-built condition from ~310 HV 0.5 to 470 HV 0.5 but also increased the hardness gradient throughout the coupon. After simulated hot isostatic pressing process (i.e., without applied pressure) at 1020 °C for 4 h followed by water quench (HIPWQ), the hardness gradient and hardness was minimized (~210 HV 0.5 ) as the microstructure transitioned from heterogeneous columnar grains in the as-built condition to more uniform recrystallized grains. A double aging treatment was applied to enhance hardness from ~210 HV 0.5 to ~440 HV 0.5 . Finally, HIPWQ followed by double aging produced a homogeneous microstructure and more uniform hardness map with enhanced mechanical properties in LPBF alloy 718 coupons.

36 MATERIALS SCIENCE↗

A charged particle in a homogeneous magnetic field accelerated by a time-periodic Aharonov-Bohm flux

We consider a nonrelativistic quantum charged particle moving on a plane under the influence of a uniform magnetic field and driven by a periodically time-dependent Aharonov-Bohm flux. We observe an acceleration effect in the case when the Aharonov-Bohm flux depends on time as a sinusoidal function whose frequency is in resonance with the cyclotron frequency. In particular, the energy of the particle increases linearly for large times. An explicit formula for the acceleration rate is derived with the aid of the quantum averaging method, and then it is checked against a numerical solution and a very good agreement is found. - Highlights: > A nonrelativistic quantum charged particle on a plane. > A homogeneous magnetic field and a periodically time-dependent Aharonov-Bohm flux. > The quantum averaging method applied to a time-dependent system. > A resonance of the AB flux with the cyclotron frequency. > An acceleration with linearly increasing energy; a formula for the acceleration rate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Nonclassical effects in a highly nonlinear generalized homogeneous Dicke model

An intensity dependent nonlinear coupling model of N two-level atoms (generalized Dicke model) interacting dispersively with a bimodal cavity field via two-photon transitions is investigated in a scenario where the rotating wave approximation is assumed. The model becomes homogeneous in the sense that the spin transition frequency is the same for all atoms and the coupling constants emerging from the collective interactions of the atomic system with the cavity field depend only on the particular radiation field mode. This allows us to represent the Dicke Hamiltonian entirely in terms of the total angular momentum J. It is assumed that, initially, the atomic system and the field are in a disentangled state where the field modes are in Glauber coherent states and the atomic system is a superposition of states |JM> (Dicke states). The model is numerically tested against simulations of normal squeezing variance of the field, squeezing factors based on the Heisenberg uncertainty principle, along with the statistical properties of the light leading to the possible production of nonclassical effects, such as degree of second-order coherence in the modes, degree of intermode correlation, as well as violation of the Cauchy-Schwartz inequality. Analytical expression of the total density operator matrix elements at t>0 shows the present nonlinear model to be strongly entangled, which is reflected in the time evolution of the linear entropy, where the superposition states are reduced to statistical mixtures. Thus, the present generalized Dicke model does not preserve the modulus of the Bloch vector. The computations, performed in the weak coupling and strong field limits, were conducted via second-order Dyson perturbative expansion of the time evolution operator matrix elements for the totality of the angular momentum states of the atomic system. - Highlights: > The present highly nonlinear generalized Dicke model involves two-photon transitions. > Quantum coherences significantly affect the dynamics of the atomic system. > At t>0 the time-dependent density operator matrix becomes strongly entangled. > Linear entropy shows that the superposition states turn into statistical mixtures. > The present Dicke model does not preserve the modulus of the Bloch vector.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Propagation of sound waves through a spatially homogeneous but smoothly time-dependent medium

The propagation of sound through a spatially homogeneous but non-stationary medium is investigated within the framework of fluid dynamics. For a non-vortical fluid, especially, a generalized wave equation is derived for the (scalar) potential of the fluid velocity distribution in dependence of the equilibrium mass density of the fluid and the sound wave velocity. A solution of this equation for a finite transition period τ is determined in terms of the hypergeometric function for a phenomenologically realistic, sigmoidal change of the mass density and sound wave velocity. Using this solution, it is shown that the energy flux of the sound wave is not conserved but increases always for the propagation through a non-stationary medium, independent of whether the equilibrium mass density is increased or decreased. It is found, moreover, that this amplification of the transmitted wave arises from an energy exchange with the medium and that its flux is equal to the (total) flux of the incident and the reflected wave. An interpretation of the reflected wave as a propagation of sound backward in time is given in close analogy to Feynman and Stueckelberg for the propagation of anti-particles. The reflection and transmission coefficients of sound propagating through a non-stationary medium is analyzed in more detail for hypersonic waves with transition periods τ between 15 and 200 ps as well as the transformation of infrasound waves in non-stationary oceans. -- Highlights: •Analytically exact study of sound propagation through a non-stationary medium. •Energy exchange between the non-stationary medium and the sound wave. •Transformation of hypersonic and ultrasound frequencies in non-stationary media. •Propagation of sound backward in time in close analogy to anti-particles. •Prediction of tsunamis both in spatially and temporally inhomogeneous oceans.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Second quantized scalar QED in homogeneous time-dependent electromagnetic fields

We formulate the second quantization of a charged scalar field in homogeneous, time-dependent electromagnetic fields, in which the Hamiltonian is an infinite system of decoupled, time-dependent oscillators for electric fields, but it is another infinite system of coupled, time-dependent oscillators for magnetic fields. We then employ the quantum invariant method to find various quantum states for the charged field. For time-dependent electric fields, a pair of quantum invariant operators for each oscillator with the given momentum plays the role of the time-dependent annihilation and the creation operators, constructs the exact quantum states, and gives the vacuum persistence amplitude as well as the pair-production rate. We also find the quantum invariants for the coupled oscillators for the charged field in time-dependent magnetic fields and advance a perturbation method when the magnetic fields change adiabatically. Finally, the quantum state and the pair production are discussed when a time-dependent electric field is present in parallel to the magnetic field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Properties of an ultrarelativistic charged particle radiation in a constant homogeneous crossed electromagnetic field

The properties of radiation created by a classical ultrarelativistic scalar charged particle in a constant homogeneous crossed electromagnetic field are described both analytically and numerically with radiation reaction taken into account in the form of the Landau–Lifshitz equation. The total radiation naturally falls into two parts: the radiation formed at the entrance point of a particle into the crossed field (the synchrotron entrance radiation), and the radiation coming from the late-time asymptotics of a particle motion (the de-excited radiation). The synchrotron entrance radiation resembles, although does not coincide with, the ultrarelativistic limit of the synchrotron radiation: its distribution over energies and angles possesses almost the same properties. The de-excited radiation is soft, not concentrated in the plane of motion of a charged particle, and almost completely circularly polarized. The photon energy delivering the maximum to its spectral angular distribution decreases with increasing the initial energy of a charged particle, while the maximum value of this distribution remains the same at the fixed photon observation angle and entrance angle of a charged particle. The ultraviolet and infrared asymptotics of the total radiation are also described. - Highlights: • Properties of an electron radiation in a crossed electromagnetic field are studied. • Spectral angular distribution of the synchrotron entrance radiation is described. • Spectral angular distribution of the de-excited radiation is described. • De-excited radiation is almost completely circularly polarized. • Photon energy at the maximum of the de-excited radiation decreases with increasing the initial energy of an electron.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Leith diffusion model for homogeneous anisotropic turbulence

Here, a proposal for a spectral closure model for homogeneous anisotropic turbulence. The systematic development begins by closing the third-order correlation describing nonlinear interactions by an anisotropic generalization of the Leith diffusion model for isotropic turbulence. The correlation tensor is then decomposed into a tensorially isotropic part, or directional anisotropy, and a trace-free remainder, or polarization anisotropy. The directional and polarization components are then decomposed using irreducible representations of the SO(3) symmetry group. Under the ansatz that the decomposition is truncated at quadratic order, evolution equations are derived for the directional and polarization pieces of the correlation tensor. Here, numerical simulation of the model equations for a freely decaying anisotropic flow illustrate the non-trivial effects of spectral dependencies on the different return-to-isotropy rates of the directional and polarization contributions.

97 MATHEMATICS AND COMPUTING↗

Plastic homogeneity in nanoscale heterostructured binary and multicomponent metallic eutectics: An overview

Heterostructured materials comprised of relatively soft/hard disparate phases typically exhibit composite strengthening but lack plastic deformability at ambient temperatures. However, heterostructured systems comprised of nanoscale phases can simultaneously enhance yield strength and strain hardening, thereby promoting uniform distribution of plastic flow. In this review, the atomic-scale deformation mechanisms in model systems of eutectic alloys, Al-Al 2 Cu and Al-Si, refined to nanoscales via laser rapid solidification are discussed, and compared with literature on multi-component (high entropy) eutectics such as Ni-Al-Fe-based with Cr and/or Co additions. The nano-lamellar Al-Al 2 Cu structures exhibit unit defect mechanisms not reported in monolithic Al 2 Cu intermetallic: localized shear on {0 1 1} and shear-induced faults on {1 2 1} planes, constrained by closely-spaced dislocation arrays in Al confined by Al/Al 2 Cu interfaces. The unexpected plasticity mechanisms are enabled by slip continuity in nanoscale Al-Al 2 Cu eutectics associated with the orientation relationship and interface habit planes. In nano-fibrous Al-Si eutectic, tensile ductility at strength approaching 600 MPa is observed resulting from dislocation plasticity in the nano-Al channels and cracking in Si nanofibers. Molecular dynamics simulations show that Al dislocations easily cross-slip (screw) or climb (edge) along Al-Si interfaces, making slip transmission difficult. The propagation of nano-cracks is suppressed by surrounding strain hardening Al, retaining good ductility of the sample, in spite of lack of direct slip transmission. Finally, the critical unit mechanisms of slip transmission and interface-enabled plasticity observed in nanoscale eutectic binary systems can also explain the strength-ductility relationship in multi-component eutectics and homogeneously distributed plastic flow with increasing microstructural heterogeneity.

36 MATERIALS SCIENCE↗

Constructing O2/O3 homogeneous hybrid stabilizes Li-rich layered cathodes

With the advantages of high energy density and low manufacture cost, lithium-rich layered oxides (LLOs), typically with a layered O3-type structure, are regarded as promising cathodes for lithium-ion batteries (LIBs), but their broad usages are hindered by severe voltage decay over cycling. Although recent progress in O2-type LLOs has aroused interest for their less voltage decay, the critical barrier of unsatisfactory capacity retention has not been overcome yet. In this work, to tackle these handicaps, we design a new type of LLO (O2/O3-type LLO) with a homogeneous hybrid structure, where the O2 and O3 lattice stacking sequences are arranged alternatively. Benefitting from this novel O2/O3 hybrid structure, the designed material shows greatly improved voltage and capacity stability than that of pure O2- and O3-type LLOs. Revealed by in-situ synchrotron X-ray diffraction and operando differential electrochemical mass spectra, the O2/O3-hybrid LLO cathode shows a more reversible structural evolution, smaller volume change and suppressed oxygen loss during the electrochemical processes. Our approach has initiated a new way to reduce the capacity and voltage decay of LLOs, which endows great promise to the development of high-energy-density LIBs.

25 ENERGY STORAGE↗

A Theoretical Study of the Qualitative Reaction Mechanism for the Homogeneous Disproportionation of Pentavalent Uranyl Ions

There is significant interest in understanding the oxidation and reduction of aqueous uranium ions. In the literature, there is considerable variation in the results of attempts to reduce uranium depending on very small differences in reducing species, pH, spectator ions, mineral substrates, and other factors. Of particular curiosity is the fact that U(V) can be stabilized in the lab but is almost never found in the environment. In order to better understand these two phenomena, a direct computational study of homogenous, aqueous U(V) disproportionation was undertaken. Using a combination of Marcus Theory with Hartree– Fock and MP2 calculations, the rate constant of the electron-transfer reaction was calculated. Under the conditions studied, the electron-transfer reaction is slow (k observed ~10 -1 M-1 s-1). This reduced rate is a result of a variety of factors: the +1 charge of the reactants, the large encounter complex distance, and the electronic reorganization energies associated with the proton transfers. Excluding the energy from the coupled proton transfers, all of the remaining factors could be eliminated by small alterations of the uranium’s environment.

Environmental Molecular Sciences Laboratory↗

Path integral Monte Carlo calculation of the momentum distribution of the homogeneous electron gas at finite temperature

Path integral Monte Carlo (PIMC) simulations are employed to calculate the momentum distribution of the homogeneous electron gas at finite temperature. Open paths are introduced to sample off-diagonal elements of the real-space density matrix. Here it is demonstrated how the restricted PIMC method can be extended to incorporate open paths in order to allow for the simulations in fermionic systems where a sign problem is present. The computed momentum distribution shows significant deviations from behavior of free fermions when strong correlations are present but agrees with predictions from variational methods.

36 MATERIALS SCIENCE↗

Expanding the homogeneity range of UFe 2 : Formation of Laves phase UFe 2 +Ni

Uranium-based intermetallic Laves phases (UM 2 ) provide valuable insight into the interplay of 5f orbital hybridization and magnetic properties. However, ferromagnetism in these compounds is rare. UFe 2 is a cubic C15 Laves phase with greatest Curie temperature (T C ) of all such compounds, at 162 K. In this study, we report the synthesis and characterization of a novel U-based Laves phase, UFe 2 +Ni, effectively forcing excess Ni in to the UFe 2 structure. UFe 2 +Ni crystallizes in the cubic C15 Laves phase, appearing to deviate from the typical UM 2 formula and exhibiting a significantly extended homogeneity range. Annealing this material leads to an increased ferromagnetic transition temperature, between 35 and 155 K, and decreased lattice parameter with higher annealing temperatures. This variation is attributed to changes in Fe and Ni solubility with annealing temperature. In conclusion, our findings highlight the potential for tuning magnetic properties in U-based Laves phases through compositional and thermal modifications, expanding the understanding of magnetically ordered intermetallics.

Annealing effects↗

Evaporation from thin porous Coatings: Pore size effects and predictive equation for homogeneous coatings

Evaporation of small water droplets on solids is hindered because surface tension pulls the droplet into a spherical cap that has a small perimeter. Our solution is to coat a solid with a very thin, porous layer into which the droplet flows to create a large-area disk with concomitant high rate of evaporation. We investigate evaporation by varying factors that have not been previously considered: pore size and distribution, contact angle, temperature, and relative humidity (RH). A larger pore size resulted in faster evaporation, which we explain through faster transport within the coating. Even faster evaporation occurred for a bilayer structure with small particles on the air side and larger particles on the solid side. Further, the water advancing contact angle had an insignificant effect in the range from < 10° through to 60°. Our results for different pore sizes, temperature, humidity, and contact angle all collapse onto a single curve when appropriately normalized. This validates an equation that can be used for the evaporation from a homogeneous coating that depends only one empirical factor and the droplet volume. Since the volume is often user-controlled, we envisage that this equation can be used to predict evaporation and guide design of fast-drying coatings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multifrequency radiation diffusion equations for homogeneous, refractive, lossy media and their interface conditions

We derive time-dependent multifrequency diffusion equations for homogeneous, refractive lossy media. The equations are applicable for a domain composed of several materials with distinct refractive indexes. In such applications, the fundamental radiation variable, the intensity I, is discontinuous across material interfaces. The diffusion equations evolve a variable ξ, the integral of I over all directions divided by the square of the refractive index. Attention is focused on boundary and internal interface conditions for ξ. For numerical solutions using finite elements, it is shown that at material interfaces, the usual diffusion coefficient 1/3κ of the multifrequency equation, where κ is the opacity, is modified by a tensor diffusion term consisting of integrals of the reflectivity. Numerical results are presented. For a single material simulation, the ξ equations yield the same result as diffusion equations that evolve the spectral radiation energy density. A second simulation solves a test problem that models radiation transport in a domain comprised of materials with different refractive indexes. Results qualitatively agree with those previously published.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

HRSSA – Efficient hybrid stochastic simulation for spatially homogeneous biochemical reaction networks

This paper introduces HRSSA (Hybrid Rejection-based Stochastic Simulation Algorithm), a new efficient hybrid stochastic simulation algorithm for spatially homogeneous biochemical reaction networks. HRSSA is built on top of RSSA, an exact stochastic simulation algorithm which relies on propensity bounds to select next reaction firings and to reduce the average number of reaction propensity updates needed during the simulation. HRSSA exploits the computational advantage of propensity bounds to manage time-varying transition propensities and to apply dynamic partitioning of reactions, which constitute the two most significant bottlenecks of hybrid simulation. A comprehensive set of simulation benchmarks is provided for evaluating performance and accuracy of HRSSA against other state of the art algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗