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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2014

Nuclear Archaeology for Gaseous Diffusion Enrichment Plants

Gaseous diffusion was historically the most widely used technology for military production of highly enriched uranium. Since June 2013, all gaseous diffusion enrichment plants worldwide are permanently shut down. The experience with decommissioning some of these plants has shown that they contain large amounts of uranium particles deposited in the cascade equipment. This article evaluates the potential of using uranium particle deposition to understand and reconstruct the operating histories of gaseous diffusion enrichment plants. First, a squared-off cascade enrichment model is derived to estimate the enrichment capacity of a reference plant. Then, using a cross-flow filtration model, the mass of solid uranium particles deposited over time in the tubular separation membranes of the stage diffusers is calculated. Lastly, potential techniques to characterize these uranium deposits and help reconstruct the operating history of the plant are assessed.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2012

HOT DIFFUSE EMISSION IN THE NUCLEAR STARBURST REGION OF NGC 2903

We present a deep Chandra observation of the central regions of the late-type barred spiral galaxy NGC 2903. The Chandra data reveal soft (kT{sub e} {approx} 0.2-0.5 keV) diffuse emission in the nuclear starburst region and extending {approx}2' ({approx}5 kpc) to the north and west of the nucleus. Much of this soft hot gas is likely to be from local active star-forming regions; however, besides the nuclear region, the morphology of hot gas does not strongly correlate with the bar or other known sites of active star formation. The central {approx}650 pc radius starburst zone exhibits much higher surface brightness diffuse emission than the surrounding regions and a harder spectral component in addition to a soft component similar to the surrounding zones. We interpret the hard component as also being of thermal origin with kT{sub e} {approx} 3.6 keV and to be directly associated with a wind fluid produced by supernovae and massive star winds similar to the hard diffuse emission seen in the starburst galaxy M82. The inferred terminal velocity for this hard component, {approx}1100 km s{sup -1}, exceeds the local galaxy escape velocity suggesting a potential outflow into the halo and possibly escape from the galaxy gravitational potential. Morphologically, the softer extended emission from nearby regions does not display an obvious outflow geometry. However, the column density through which the X-rays are transmitted is lower in the zone to the west of the nucleus compared to that from the east and the surface brightness is relatively higher suggesting some of the soft hot gas originates from above the disk: viewed directly from the western zone but through the intervening disk of the host galaxy along sight lines from the eastern zone. There are several point-like sources embedded in the strong diffuse nuclear emission zone. Their X-ray spectra show them to likely be compact binaries. None of these detected point sources are coincident with the mass center of the galaxy and we place an upper limit luminosity from any point-like nuclear source to be <2 Multiplication-Sign 10{sup 38} erg s{sup -1} in the 0.5-8.0 keV band, which indicates that NGC 2903 lacks an active galactic nucleus. Heating from the nuclear starburst and a galactic wind may be responsible for preventing cold gas from accreting onto the galactic center.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

INTERACTING COSMIC RAYS WITH MOLECULAR CLOUDS: A BREMSSTRAHLUNG ORIGIN OF DIFFUSE HIGH-ENERGY EMISSION FROM THE INNER 2 Degree-Sign Multiplication-Sign 1 Degree-Sign OF THE GALACTIC CENTER

The high-energy activity in the inner few degrees of the Galactic center is traced by diffuse radio, X-ray, and {gamma}-ray emission. The physical relationship between different components of diffuse gas emitting at multiple wavelengths is a focus of this work. We first present radio continuum observations using the Green Bank Telescope and model the nonthermal spectrum in terms of a broken power-law distribution of {approx}GeV electrons emitting synchrotron radiation. We show that the emission detected by Fermi is primarily due to nonthermal bremsstrahlung produced by the population of synchrotron emitting electrons in the GeV energy range interacting with neutral gas. The extrapolation of the electron population measured from radio data to low and high energies can also explain the origin of Fe I 6.4 keV line and diffuse TeV emission, as observed with Suzaku, XMM-Newton, Chandra, and the H.E.S.S. observatories. The inferred physical quantities from modeling multiwavelength emission in the context of bremsstrahlung emission from the inner {approx}300 Multiplication-Sign 120 pc of the Galactic center are constrained to have the cosmic-ray ionization rate {approx}1-10 Multiplication-Sign 10{sup -15} s{sup -1}, molecular gas heating rate elevating the gas temperature to 75-200 K, fractional ionization of molecular gas 10{sup -6}-10{sup -5}, large-scale magnetic field 10-20 {mu}G, the density of diffuse and dense molecular gas {approx}100 and {approx}10{sup 3} cm{sup -3} over 300 pc and 50 pc path lengths, and the variability of Fe I K{alpha} 6.4 keV line emission on yearly timescales. Important implications of our study are that GeV electrons emitting in radio can explain the GeV {gamma}-rays detected by Fermi and that the cosmic-ray irradiation model, like the model of the X-ray irradiation triggered by past activity of Sgr A*, can also explain the origin of the variable 6.4 keV emission from Galactic center molecular clouds.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

AN IN-DEPTH VIEW OF THE MID-INFRARED PROPERTIES OF POINT SOURCES AND THE DIFFUSE ISM IN THE SMC GIANT H II REGION, N66

The focus of this work is to study mid-infrared point sources and the diffuse interstellar medium (ISM) in the low-metallicity ({approx}0.2 Z{sub Sun }) giant H II region N66 in order to determine properties that may shed light on star formation in these conditions. Using the Spitzer Space Telescope's Infrared Spectrograph, we study polycyclic aromatic hydrocarbon (PAH), dust continuum, silicate, and ionic line emission from 14 targeted infrared point sources as well as spectra of the diffuse ISM that is representative of both the photodissociation regions (PDRs) and the H II regions. Among the point source spectra, we spectroscopically confirm that the brightest mid-infrared point source is a massive embedded young stellar object, we detect silicates in emission associated with two young stellar clusters, and we see spectral features of a known B[e] star that are commonly associated with Herbig Be stars. In the diffuse ISM, we provide additional evidence that the very small grain population is being photodestroyed in the hard radiation field. The 11.3 {mu}m PAH complex emission exhibits an unexplained centroid shift in both the point source and ISM spectra that should be investigated at higher signal-to-noise and resolution. Unlike studies of other regions, the 6.2 {mu}m and 7.7 {mu}m band fluxes are decoupled; the data points cover a large range of I{sub 7.7}/I{sub 11.3} PAH ratio values within a narrow band of I{sub 6.2}/I{sub 11.3} ratio values. Furthermore, there is a spread in PAH ionization, being more neutral in the dense PDR where the radiation field is relatively soft, but ionized in the diffuse ISM/PDR. By contrast, the PAH size distribution appears to be independent of local ionization state. Important to unresolved studies of extragalactic low-metallicity star-forming regions, we find that emission from the infrared-bright point sources accounts for only 20%-35% of the PAH emission from the entire region. These results make a comparative data set to other star-forming regions with similarly hard and strong radiation fields.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Pinpointing the knee of cosmic rays with diffuse PeV γ-rays and neutrinos

The origin of the knee in the cosmic ray spectrum remains to be an unsolved fundamental problem. There are various kinds of models that predict different break positions and the compositions of the knee. In this work, we suggest the use of diffuse γ-rays and neutrinos as probes to test these models. Based on several typical types of composition models, the diffuse γ-ray and neutrino spectra are calculated and show distinctive cutoff behaviors at energies from tens of TeV to multi-PeV. The expected flux will be observable by the newly upgraded Tibet-ASγ+MD (muon detector) experiment as well as more sensitive future projects, such as LHAASO and HiSCORE. By comparing the neutrino spectrum with the recent observations by the IceCube experiment, we find that the diffuse neutrinos from interactions between the cosmic rays and the interstellar medium may not be responsible to the majority of the IceCube events. Future measurements of the neutrinos may be able to identify the Galactic diffuse component and shed further light on the problem of the knee of cosmic rays.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Emission measure distribution for diffuse regions in solar active regions

Our knowledge of the diffuse emission that encompasses active regions is very limited. In this paper we investigate two off-limb active regions, namely, AR 10939 and AR 10961, to probe the underlying heating mechanisms. For this purpose, we have used spectral observations from Hinode/EIS and employed the emission measure (EM) technique to obtain the thermal structure of these diffuse regions. Our results show that the characteristic EM distributions of the diffuse emission regions peak at log T = 6.25 and the coolward slopes are in the range 1.4-3.3. This suggests that both low- as well as high-frequency nanoflare heating events are at work. Our results provide additional constraints on the properties of these diffuse emission regions and their contribution to the background/foreground when active region cores are observed on-disk.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Negative magnetic eddy diffusivities from the test-field method and multiscale stability theory

The generation of a large-scale magnetic field in the kinematic regime in the absence of an α-effect is investigated by following two different approaches: the test-field method and the multiscale stability theory relying on the homogenization technique. Our computations of the magnetic eddy diffusivity tensor of the parity-invariant flow IV of G. O. Roberts and the modified Taylor–Green flow confirm the findings of previous studies and also explain some of their apparent contradictions. The two flows have large symmetry groups; this is used to considerably simplify the eddy diffusivity tensor. Finally, a new analytic result is presented: upon expressing the eddy diffusivity tensor in terms of solutions to auxiliary problems for the adjoint operator, we derive relations between the magnetic eddy diffusivity tensors that arise for mutually reverse small-scale flows v(x) and −v(x).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

EFFECTS OF DIFFUSE BACKGROUND EMISSION AND SOURCE CROWDING ON PHOTOMETRIC COMPLETENESS IN SPITZER SPACE TELESCOPE IRAC SURVEYS: THE GLIMPSE CATALOGS AND ARCHIVES

We characterize the completeness of point source lists from Spitzer Space Telescope surveys in the four Infrared Array Camera (IRAC) bandpasses, emphasizing the Galactic Legacy Infrared Mid-Plane Survey Extraordinaire (GLIMPSE) programs (GLIMPSE I, II, 3D, 360; Deep GLIMPSE) and their resulting point source Catalogs and Archives. The analysis separately addresses effects of incompleteness resulting from high diffuse background emission and incompleteness resulting from point source confusion (i.e., crowding). An artificial star addition and extraction analysis demonstrates that completeness is strongly dependent on local background brightness and structure, with high-surface-brightness regions suffering up to five magnitudes of reduced sensitivity to point sources. This effect is most pronounced at the IRAC 5.8 and 8.0 {mu}m bands where UV-excited polycyclic aromatic hydrocarbon emission produces bright, complex structures (photodissociation regions). With regard to diffuse background effects, we provide the completeness as a function of stellar magnitude and diffuse background level in graphical and tabular formats. These data are suitable for estimating completeness in the low-source-density limit in any of the four IRAC bands in GLIMPSE Catalogs and Archives and some other Spitzer IRAC programs that employ similar observational strategies and are processed by the GLIMPSE pipeline. By performing the same analysis on smoothed images we show that the point source incompleteness is primarily a consequence of structure in the diffuse background emission rather than photon noise. With regard to source confusion in the high-source-density regions of the Galactic Plane, we provide figures illustrating the 90% completeness levels as a function of point source density at each band. We caution that completeness of the GLIMPSE 360/Deep GLIMPSE Catalogs is suppressed relative to the corresponding Archives as a consequence of rejecting stars that lie in the point-spread function wings of saturated sources. This effect is minor in regions of low saturated star density, such as toward the Outer Galaxy; this effect is significant along sightlines having a high density of saturated sources, especially for Deep GLIMPSE and other programs observing closer to the Galactic center using 12 s or longer exposure times.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Self-learning kinetic Monte Carlo simulations of Al diffusion in Mg

Atomistic on-lattice self-learning kinetic Monte Carlo (SLKMC) method was used to examine the vacancy-mediated diffusion of an Al atom in pure hcp Mg. Local atomic environment dependent activation barriers for vacancy-atom exchange processes were calculated on-the-fly using climbing image nudged-elastic band method (CI-NEB) and using a Mg-Al binary modified embedded-atom method (MEAM) interatomic potential. Diffusivities of vacancy and Al atom in pure Mg were obtained from SLKMC simulations and are compared with values available in the literature that are obtained from experiments and first-principle calculations. Al Diffusivities obtained from SLKMC simulations are lower, due to larger activation barriers and lower diffusivity prefactors, than those available in the literature but have same order of magnitude. We present all vacancy-Mg and vacancy-Al atom exchange processes and their activation barriers that were identified in SLKMC simulations. We will describe a simple mapping scheme to map a hcp lattice on to a simple cubic lattice that would enable hcp lattices to be simulated in an on-lattice KMC framework. We also present the pattern recognition scheme used in SLKMC simulations.

Environmental Molecular Sciences Laboratory↗