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DOE OSTI2019

Diffusive ferromagnetic roller gas

An ensemble of actively rotating ferromagnetic particles is used to realize an active roller gas. Here, we investigate the diffusive properties of such a gas in experiments and simulations. We reveal that ferromagnetic rollers demonstrate a normal (Fickian) diffusion with a characteristic linear growth of the mean-squared displacement, while statistics of displacements stay non-Gaussian. At short times the system has a bimodal distribution of the displacements that transitions with time to a quasi-Gaussian distribution (Gaussian core with overpopulated tails) for a range of studied particle number densities. Inert particles introduced into the active roller gas exhibit similar diffusive behavior. Here, the results provide insights into diffusive properties of active colloidal systems with activity originating from spinning degrees of freedom.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Diffusion characteristics of water molecules in a lamellar structure formed by triblock copolymers

The distribution and diffusion of water molecules are playing important roles in determining self-assembly and transport properties of polymeric systems. Small-angle neutron scattering (SANS) experiments and molecular dynamics (MD) simulation have been applied to understand the distribution of water molecules and their dynamics in the lamellar membrane formed by Pluronic L62 block copolymers. Penetration of water molecules into the polyethylene oxide (PEO) layers of the membranes has been estimated using scattering length density (SLD) profiles obtained from SANS measurements, which agree well with the molecular distribution observed from MD simulations. The water diffusion coefficient at different regions of the lamellar membrane was further investigated using MD simulation. The diffusion characteristic shows a transition from normal to anomalous diffusion as the position of the water molecule changes from the bulk to PEO and to the polypropylene oxide (PPO) layer. Here we find that water molecules within the PEO or PPO layers follow subdiffusive dynamics, which can be interpreted by the model of fractional Brownian motion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

A comparison of molecular dynamics and diffuse interface model predictions of Lennard-Jones fluid evaporation

The unsteady evaporation of a thin planar liquid film is studied by molecular dynamics simulations of Lennard-Jones fluid. The obtained results are compared with the predictions of a diffuse interface model in which capillary Korteweg contributions are added to hydrodynamic equations, in order to obtain a unified description of the liquid bulk, liquid-vapor interface and vapor region. Particular care has been taken in constructing a diffuse interface model matching the thermodynamic and transport properties of the Lennard-Jones fluid. The comparison of diffuse interface model and molecular dynamics results shows that, although good agreement is obtained in equilibrium conditions, remarkable deviations of diffuse interface model predictions from the reference molecular dynamics results are observed in the simulation of liquid film evaporation. It is also observed that molecular dynamics results are in good agreement with preliminary results obtained from a composite model which describes the liquid film by a standard hydrodynamic model and the vapor by the Boltzmann equation. The two mathematical model models are connected by kinetic boundary conditions assuming unit evaporation coefficient.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

CH{sup +} and SH{sup +} in the diffuse interstellar medium: Tracers of turbulent dissipation

Absorption spectroscopy performed with Herschel/HIFI against the dust continuum emission of bright galactic star-forming regions has allowed the detection of the ground-state transitions of several hydride cations, CH{sup +}, OH{sup +}, H{sub 2}O{sup +}, and SH{sup +} in the intervening diffuse medium. These hydrides, that need H{sub 2} to form but are also destroyed by H{sub 2}, appear to be most sensitive tracers of a poorly known component of the interstellar medium (ISM): molecular gas weakly shielded from UV radiation. Among them, because their formation routes are so highly endoenergic, the CH{sup +} and SH{sup +} cations are proposed to be specific tracers of turbulent dissipation occurring in diffuse gas. Their elusive origin in the diffuse ISM is therefore much more than a chemical riddle: it is rooted in the physics of the diffuse ISM, its turbulent dissipation rate and connects with the far broader issue of galaxy evolution. The Herschel/HIFI observations of CH{sup +} and SH{sup +} are compared with the predictions of chemical models that include the non-equilibrium effects of turbulent dissipation.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2015

Passivating boron silicate glasses for co-diffused high-efficiency n-type silicon solar cell application

Doping layers commonly have but one function: supplying the dopants to form a doped region within a substrate. This work presents B doping layers/stacks, which at the same time supply dopant atoms, passivate the B-doped crystalline Si surface sufficiently well (j{sub 0E} < 50 fA/cm{sup 2}), and show optical properties suitable for anti-reflective coating. Furthermore, these boron silicate glasses can act as a barrier against parasitic P in-diffusion during a co-diffusion step. The boron emitters diffused from the inductively coupled plasma plasma-enhanced chemical vapor-deposited B containing SiO{sub x} layers are investigated and optimized concerning passivation quality and contact properties for high-efficiency n-type solar Si cell designs. It is shown that even 10 nm thin SiO{sub x}:B films already allow for suitable emitter sheet resistance for screen-printed contacts. Furthermore, SiO{sub x}:B layers presented here allow for iV{sub OC} values of 675 mV and contact resistivity of 1 mΩcm{sup 2} for commercial Ag instead of Ag/Al pastes on the diffused boron emitter passivated with the SiO{sub x}:B layer supporting the contact formation. All of these properties can be achieved within one single B doping layer/stack.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

First-principles study of hydrogen-enhanced phosphorus diffusion in silicon

We present a first-principles study on the interstitial-mediated diffusion process of neutral phosphorus (P) atoms in a silicon crystal with the presence of mono-atomic hydrogen (H). By relaxing initial Si structures containing a P atom and an H atom, we derived four low-energy P-H-Si defect complexes whose formation energies are significantly lower than those of P-Si defect complexes. These four defect complexes are classified into two groups. In group A, an H atom is located near a Si atom, whereas in group B, an H atom is close to a P atom. We found that the H atom pairs with P or Si atom and changes the nature bonding between P and Si atoms from out-of-phase conjugation to in-phase conjugation. This fact results in the lower formation energies compare to the cases without H atom. For the migration of defect complexes, we have found that P-H-Si defect complexes can migrate with low barrier energies if an H atom sticks to either P or Si atom. Group B complexes can migrate from one lattice site to another with an H atom staying close to a P atom. Group A complexes cannot migrate from one lattice site to another without a transfer of an H atom from one Si atom to another Si atom. A change in the structure of defect complexes between groups A and B during the migration results in a transfer of an H atom between P and Si atoms. The results for diffusion of group B complexes show that the presence of mono-atomic H significantly reduces the activation energy of P diffusion in a Si crystal, which is considered as a summation of formation energy and migration barrier energy, leading to the enhancement of diffusion of P atoms at low temperatures, which has been suggested by recent experimental studies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Diffusion mechanisms in Li{sub 0.5}CoO{sub 2}—A computational study

An atomistic study of the order-effect occurring in Li{sub x}CoO{sub 2} at x = 0.5 is presented, and an explanation for the experimentally observed dip in the Li diffusivity is proposed. Configurations where a single half-filled Li-layer arranged in either a linear or a zig-zag pattern are simulated. It is found that the lowest energy phase is the zig-zag pattern rather than the linear arrangement that is currently assumed to be of lowest energy. Atomic interactions are modeled at the density-functional theory level of accuracy, and energy barriers for Li-ion diffusion are determined from searches for first order saddle points on the resulting potential energy surface. The determined saddle points reveal that the barriers for diffusion parallel and perpendicular to the zig-zag phase differ significantly and explain the observed dip in diffusivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Asymptotic neutron scattering laws for anomalously diffusing quantum particles

The paper deals with a model-free approach to the analysis of quasielastic neutron scattering intensities from anomalously diffusing quantum particles. All quantities are inferred from the asymptotic form of their time-dependent mean square displacements which grow ∝t{sup α}, with 0 ≤ α < 2. Confined diffusion (α = 0) is here explicitly included. We discuss in particular the intermediate scattering function for long times and the Fourier spectrum of the velocity autocorrelation function for small frequencies. Quantum effects enter in both cases through the general symmetry properties of quantum time correlation functions. It is shown that the fractional diffusion constant can be expressed by a Green-Kubo type relation involving the real part of the velocity autocorrelation function. The theory is exact in the diffusive regime and at moderate momentum transfers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Communication: Diverse nanoscale cluster dynamics: Diffusion of 2D epitaxial clusters

The dynamics of nanoscale clusters can be distinct from macroscale behavior described by continuum formalisms. For diffusion of 2D clusters of N atoms in homoepitaxial systems mediated by edge atom hopping, macroscale theory predicts simple monotonic size scaling of the diffusion coefficient, D N ~ N –β , with β = 3/2. However, modeling for nanoclusters on metal(100) surfaces reveals that slow nucleation-mediated diffusion displaying weak size scaling β < 1 occurs for “perfect” sizes N p = L 2 and L(L+1) for integer L = 3,4,… (with unique square or near-square ground state shapes), and also for N p +3, N p +4,…. In contrast, fast facile nucleation-free diffusion displaying strong size scaling β ≈ 2.5 occurs for sizes N p +1 and N p +2. D N versus N oscillates strongly between the slowest branch (for N p +3) and the fastest branch (for N p +1). All branches merge for N = O(10 2 ), but macroscale behavior is only achieved for much larger N = O(10 3 ). Here, this analysis reveals the unprecedented diversity of behavior on the nanoscale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

A diffusion-limited reaction model for self-propagating Al/Pt multilayers with quench limits

A diffusion-limited reaction model was calibrated for Al/Pt multilayers ignited on oxidized silicon, sapphire, and tungsten substrates, as well as for some Al/Pt multilayers ignited as free-standing foils. The model was implemented in a finite element analysis code and used to match experimental burn front velocity data collected from several years of testing at Sandia National Laboratories. Moreover, both the simulations and experiments reveal well-defined quench limits in the total Al + Pt layer (i.e., bilayer) thickness. At these limits, the heat generated from atomic diffusion is insufficient to support a self-propagating wave front on top of the substrates. Quench limits for reactive multilayers are seldom reported and are found to depend on the thermal properties of the individual layers. Here, the diffusion-limited reaction model is generalized to allow for temperature- and composition-dependent material properties, phase change, and anisotropic thermal conductivity. Utilizing this increase in model fidelity, excellent overall agreement is shown between the simulations and experimental results with a single calibrated parameter set. However, the burn front velocities of Al/Pt multilayers ignited on tungsten substrates are over-predicted. Finally, possible sources of error are discussed and a higher activation energy (from 41.9 kJ/mol.at. to 47.5 kJ/mol.at.) is shown to bring the simulations into agreement with the velocity data observed on tungsten substrates. Finally, this higher activation energy suggests an inhibited diffusion mechanism present at lower heating rates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Comprehensive evaluation and parametric sensitivity of interatomic potential models for diffusion kinetics of Cr 2 O 3 in molecular dynamics

While molecular dynamics (MD) has proven to be a promising approach to investigate the diffusion properties, the grand challenge resides in evaluating potential model parameters to accurately replicate experimentally measured properties. The Buckingham potential model with Columbic interaction is widely employed in MD simulations of chromia (Cr 2 O 3 ) systems, as it allows for reasonable computational cost and accuracy. However, considering the well-known limitation of classical potential models in simultaneous reproduction of various physical phenomena, further comprehensive evaluation of the potential is required for calculation of diffusion properties. In this study, we benchmark the performance of three different Buckingham models with the experimental data by calculating structural, thermodynamic, and mechanical properties of defect-free Cr 2 O 3 , and diffusion properties of Cr 2 O 3 with vacancy defects. Available Buckingham models display limited accuracies, consolidating the necessity of retraining the potential parameters for all properties impacting the diffusion dynamics. Oversimplification in parameterization procedures is suggested to impede the universal performance in property reproduction. Furthermore, this research also demonstrates effective guidelines for choosing a proper parameter set of current Buckingham potential for MD simulation with Cr 2 O 3 depending on properties and for potential reparameterization.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Solid-phase reactive inter-diffusion of Mg/B multilayers

A better understanding of the reaction of Mg and B in the solid-phase regime is needed for the low-temperature synthesis of MgB 2 films. Here in this paper, we study the kinetics of reactive inter-diffusion of Mg and B multilayers on glassy carbon substrates in the temperature range of 400-650°C. Results show that, at these temperatures, inter-diffusion is characterized by a single activation energy of ~0.45eV. The formation of the superconducting MgB 2 phase with critical temperatures of 25–31 K occurs at reaction temperatures of 450°C and above, with the rate of inter-diffusion obeying a power law with a kinetic exponent of ~0.3. This suggests that rate-limiting processes are the nucleation and growth of MgB 2 grains rather than diffusion and interfacial reactions. Implications of these results to the low-temperature synthesis of MgB 2 films are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

The impact of nanoparticle softness on its tracer diffusion coefficient in all polymer nanocomposites

The diffusion of nanoparticles in a polymer matrix is an area of current interest. However, a complete understanding is still limited as it is often difficult to quantify the much slower motion of nanoparticles in a polymer matrix. To combat this problem, we have developed a protocol to measure the diffusion coefficient of soft nanoparticles in a linear polymer matrix. Recently developed synthetic control over soft nanoparticle structures combined with this protocol provides a pathway to separately elucidate the effects of the molecular weight and nanoparticle softness on its diffusive behavior. These results indicate that the nanoparticle softness and deformability dictate its motion. Increasing the cross-linking density of the nanoparticle for all molecular weights increases its hardness and suppresses its motion in the linear matrix. Additionally, the nanoparticle molecular weight dependence deviates from the exponential dependence for star polymers suggesting that these nanoparticles benefit from the cooperative motion of the matrix to open pathways for the nanoparticle. Finally, comparison of these experimentally determined values to the Stokes–Einstein theory demonstrates that the nanoparticles diffuse much slower than a hard sphere. This is interpreted to indicate that there exist additional interactions between the nanoparticle and polymer matrix that are not captured by Stokes–Einstein, including threading or entanglement of the linear chain with the nanoparticle.

Rostom, Sahar↗

DOE OSTI2023

Diffusion of Sn donors in β-Ga 2 O 3

Diffusion of the n-type dopant Sn in β-Ga 2 O 3 is studied using secondary-ion mass spectrometry combined with hybrid functional calculations. The diffusion of Sn from a Sn-doped bulk substrate with surface orientation (001) into an epitaxial layer is observed after heat treatments in the temperature range of 1050–1250 °C. Calculated formation energies of Sn-related and intrinsic defects show that the migration of Sn is mediated by Ga vacancies ( V Ga ) through the formation and dissociation of intermittent mobile V Ga Sn Ga complexes. The evolution of the Sn concentration vs depth profiles after heat treatments can be well described by a reaction–diffusion model. Using model parameters guided by the hybrid functional calculations, we extract a V Ga Sn Ga complex migration barrier of 3.0 ± 0.4 eV with a diffusion coefficient of 2 × 10 –1 cm 2 /s. The extracted migration barrier is consistent with our theoretical predictions using the nudged elastic band method, which shows migration barriers of 3.42, 3.15, and 3.37 eV for the [100], [010], and [001] directions, respectively.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Ensemble flow reconstruction in the atmospheric boundary layer from spatially limited measurements through latent diffusion models

Due to costs and practical constraints, field campaigns in the atmospheric boundary layer typically only measure a fraction of the atmospheric volume of interest. Machine learning techniques have previously successfully reconstructed unobserved regions of flow in canonical fluid mechanics problems and two-dimensional geophysical flows, but these techniques have not yet been demonstrated in the three-dimensional atmospheric boundary layer. Here, we conduct a numerical analogue of a field campaign with spatially limited measurements using large-eddy simulation. We pose flow reconstruction as an inpainting problem, and reconstruct realistic samples of turbulent, three-dimensional flow with the use of a latent diffusion model. The diffusion model generates physically plausible turbulent structures on larger spatial scales, even when input observations cover less than 1% of the volume. Through a combination of qualitative visualization and quantitative assessment, we demonstrate that the diffusion model generates meaningfully diverse samples when conditioned on just one observation. These samples successfully serve as initial conditions for a large-eddy simulation code. We find that diffusion models show promise and potential for other applications for other turbulent flow reconstruction problems.

17 WIND ENERGY↗

DOE OSTI2025

Prediction of vacancy defect diffusion paths in high entropy alloys via machine learning on molecular dynamics data

Identifying the diffusion path of point defects is a critical step in understanding their evolution and the mechanisms of related phenomena. Defect diffusion occurs at small length and time scales, with impacts on material properties that may continue to evolve over ns to μs, ms, and the continuum scale (s, min, etc., and cm, m, etc.). The time scale accessible to molecular dynamics (MD) simulations is limited by small step sizes, typically in the fs range. Thus, surrogate models of MD simulations through machine learning (ML)-based algorithms are of great interest, especially for complex systems such as high entropy alloys (HEAs). In this work, dynamics governing vacancy migration in HEA were approximated with graph convolutional network (GCN) models as ansatzes for kinetic Monte Carlo (KMC) rate catalogs. Network design considered that diffusion in crystalline solids generally depends on interactions between defects and their immediate neighbor atoms. Graphs represented the vacancy surroundings, MD-generated trajectories provided training and comparison datasets, and unsupervised GCN models approximated interatomic dynamics governing vacancy migration in HEAs as ansatzes for KMC. A proof-of-concept model trained on MD data for the Fe, Ni, Cr, Co, and Cu HEA environment was used with two different neighbor interactions to assess the feasibility of training a GCN to predict vacancy defect transition rates in the HEA environment. The resulting setup rapidly generated MD-formatted synthetic trajectories based on dynamics learned from the MD training set, with a time acceleration of roughly two orders of magnitude and a similar diffusion coefficient to MD observations. Additionally, Nudged Elastic Band (NEB) calculations were performed on randomly generated FeNiCrCoCu HEA structures to determine vacancy migration barriers across nearest-neighbor sites. Transition probabilities for each jump, categorized by atomic type, were extracted from these calculations. NEB-based and GCN-based approaches led to similar outcomes.

Reimer, C↗

DOE OSTI2019

A Multilevel in Space and Energy Solver for 3-D Multigroup Diffusion and Coarse-Mesh Finite Difference Eigenvalue Problems

The Multilevel in Space and Energy Diffusion (MSED) method accelerates the iterative convergence of multigroup diffusion eigenvalue problems by performing work on lower-order equations with only one group and/or coarser spatial grids. It consists of two primary components: (1) a grey (one-group) diffusion eigenvalue problem that is solved via Wielandt-shifted power iteration (PI) and (2) a multigrid-in-space linear solver. In previous work, the efficiency of MSED was verified using Fourier analysis and numerical results from a one-dimensional multigroup diffusion code. Since that work, MSED has been implemented as a solver for the coarse-mesh finite difference (CMFD) system in the three-dimensional Michigan Parallel Characteristics Transport (MPACT) code. In this paper, the results from the implementation of MSED in MPACT are introduced, and the changes needed to make MSED more suitable for MPACT are described. For problems without feedback, the conclusions in this paper show that MSED can reduce the CMFD run time by an order of magnitude and the overall run time by a factor of 2 to 3 compared to the default CMFD solver in MPACT [PI with the generalized minimal residual (GMRES) method]. For problems with feedback, the convergence of the outer Picard iteration scheme is worsened by the well-converged CMFD solutions produced by the standard MSED method. To overcome this unintuitive deficiency, MSED may be run with looser convergence criteria (a modified version of the MSED method called MSED-L) to circumvent the issue until the multiphysics iteration in MPACT is improved. Results show that MSED-L can reduce the CMFD run time in MPACT by an order of magnitude, without negatively impacting the outer Picard iteration scheme.

3-D↗

DOE OSTI2024

A Second Moment Method for k -Eigenvalue Acceleration with Continuous Diffusion and Discontinuous Transport Discretizations

The second moment method is a linear acceleration technique that couples the transport equation to a diffusion equation with transport-dependent additive closures. The resulting low-order diffusion equation can be discretized independent of the transport discretization, unlike diffusion synthetic acceleration, and is symmetric positive definite, unlike quasidiffusion. While this method has been shown to be comparable to quasidiffusion in iterative performance for fixed source and time-dependent problems, it is largely unexplored as an eigenvalue problem acceleration scheme due to the belief that the resulting inhomogeneous source makes the problem ill posed. Recently, a preliminary feasibility study was performed on the second moment method for eigenvalue problems. The results suggested comparable performance to quasidiffusion and more robust performance than diffusion synthetic acceleration. This work extends the initial study to more realistic reactor problems using state-of-the-art discretization techniques. Finally, the results in this paper show that the second moment method is more computationally efficient than its alternatives on complex reactor problems with unstructured meshes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗