Reeju Pokharel

Bio: Reeju Pokharel is an academic researcher from Los Alamos National Laboratory. The author has contributed to research in topics: Diffraction & Microstructure. The author has an hindex of 16, co-authored 38 publications receiving 814 citations. Previous affiliations of Reeju Pokharel include Carnegie Mellon University.

Polycrystal Plasticity: Comparison Between Grain- Scale Observations of Deformation and Simulations

Abstract: The response of polycrystals to plastic deformation is studied at the level of variations within individual grains, and comparisons are made to theoretical calculations using crystal plasticity (CP). We provide a brief overview of CP and a review of the literature, which is dominated by surface observations. The motivating question asks how well CP represents the mesoscale behavior of large populations of dislocations (as carriers of plastic strain). The literature shows consistently thatonly moderate agreementis foundbetween experimentandcal

Fatigue crack initiation, slip localization and twin boundaries in a nickel-based superalloy

Abstract: The study of fatigue in metals, and fatigue initiation specifically, lends itself to analysis via an emerging set of characterization and modeling tools that describe polycrystals on the meso- or microstructural length scale. These include three-dimensional characterization techniques, elastic anisotropic and visco-plastic stress models, new approaches to the statistical description of stress and strain distributions, synthetic microstructure modeling, and improved tools for manipulating the large datasets generated. A specific example of analysis in both 2D and 3D of fatigue cracks in a nickel-based superalloy is given where all the cracks are effectively coincident with coherent twin boundaries. A spectral method is used to analyze the stress state based on a fully anisotropic elastic calculation. The results indicate that, although a high resolved shear stress is associated with the locations of the observed cracks, the length of the trace of the twin boundary is more strongly correlated with crack formation.

Three-dimensional plastic response in polycrystalline copper via near-field high-energy X-ray diffraction microscopy

Abstract: The evolution of the crystallographic orientation field in a polycrystalline sample of copper is mapped in three dimensions as tensile strain is applied. Using forward-modeling analysis of high-energy X-ray diffraction microscopy data collected at the Advanced Photon Source, the ability to track intragranular orientation variations is demonstrated on an ∼2 µm length scale with ∼0.1° orientation precision. Lattice rotations within grains are tracked between states with ∼1° precision. Detailed analysis is presented for a sample cross section before and after ∼6% strain. The voxel-based (0.625 µm triangular mesh) reconstructed structure is used to calculate kernel-averaged misorientation maps, which exhibit complex patterns. Simulated scattering from the reconstructed orientation field is shown to reproduce complex scattering patterns generated by the defected microstructure. Spatial variation of a goodness-of-fit or confidence metric associated with the optimized orientation field indicates regions of relatively high or low orientational disorder. An alignment procedure is used to match sample cross sections in the different strain states. The data and analysis methods point toward the ability to perform detailed comparisons between polycrystal plasticity computational model predictions and experimental observations of macroscopic volumes of material.

I and i

Abstract: There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality. Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

Fast parallel algorithms for short-range molecular dynamics

Abstract: Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Learning from Nature to Improve the Heat Generation of Iron-Oxide Nanoparticles for Magnetic Hyperthermia Applications

Abstract: The performance of magnetic nanoparticles is intimately entwined with their structure, mean size and magnetic anisotropy. Besides, ensembles offer a unique way of engineering the magnetic response by modifying the strength of the dipolar interactions between particles. Here we report on an experimental and theoretical analysis of magnetic hyperthermia, a rapidly developing technique in medical research and oncology. Experimentally, we demonstrate that single-domain cubic iron oxide particles resembling bacterial magnetosomes have superior magnetic heating efficiency compared to spherical particles of similar sizes. Monte Carlo simulations at the atomic level corroborate the larger anisotropy of the cubic particles in comparison with the spherical ones, thus evidencing the beneficial role of surface anisotropy in the improved heating power. Moreover we establish a quantitative link between the particle assembling, the interactions and the heating properties. This knowledge opens new perspectives for improved hyperthermia, an alternative to conventional cancer therapies.