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Christopher H. Moore

Publications and source records attributed to Christopher H. Moore.

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Code-Verification Techniques for Particle-in-Cell Simulations with Direct Simulation Monte Carlo Collisions

Particle-in-cell methods with stochastic collision models are commonly used to simulate collisional plasma dynamics, with applications ranging from hypersonic flight to semiconductor manufacturing. Code verification of such methods is challenging due to the interaction between the spatial- and temporal-discretization errors, the statistical sampling noise, and the stochastic nature of the collision algorithm. In this paper, we introduce our code-verification approaches to apply the method of manufactured solutions to plasma dynamics, and we derive expected convergence rates for the different sources of discretization and statistical error. For the particles, we incorporate the method of manufactured solutions into the equations of motion. We manufacture the particle distribution function and inversely query the cumulative distribution function to obtain known particle positions and velocities at each time step. In doing so, we avoid modifying the particle weights, eliminating risks from potentially negative weights or modifications to weight-dependent collision algorithms. For the collision algorithm, we average independent outcomes at each time step and we derive a corresponding manufactured source term for the velocity change for each particle. By having known solutions for the particle positions and velocities, we are able to compute the error in these quantities directly instead of attempting to compute differences in distribution functions. These approaches are equally valid for particle-in-cell simulations with Monte Carlo collisions and direct simulation Monte Carlo simulations of neutral gas flows. We demonstrate the effectiveness of our approaches in three dimensions for different couplings between the particles and field, with and without binary elastic collisions, and with and without coding errors.

physics.comp-ph

Atomic step disorder on polycrystalline surfaces leads to spatially inhomogeneous work functions

Structural disorder causes materials surface electronic properties, e.g. work function ($\phi$) to vary spatially, yet it is challenging to prove exact causal relationships to underlying ensemble disorder, e.g. roughness or granularity. For polycrystalline Pt, nanoscale resolution photoemission threshold mapping reveals a spatially varying $\phi= 5.70\pm 0.03$~eV over a distribution of (111) textured vicinal grain surfaces prepared by sputter deposition and annealing. With regard to field emission and related phenomena, e.g. vacuum arc initiation, a salient feature of the $\phi$ distribution is that it is skewed with a long tail to values down to 5.4 eV, i.e. far below the mean, which is exponentially impactful to field emission via the Fowler-Nordheim relation. We show that the $\phi$ spatial variation and distribution can be explained by ensemble variations of granular tilts and surface slopes via a Smoluchowski smoothing model wherein local $\phi$ variations result from spatially varying densities of electric dipole moments, intrinsic to atomic steps, that locally modify $\phi$. Atomic step-terrace structure is confirmed with scanning tunneling microscopy (STM) at several locations on our surfaces, and prior works showed STM evidence for atomic step dipoles at various metal surfaces. From our model, we find an atomic step edge dipole $\mu=0.12$ D/edge atom, which is comparable to values reported in studies that utilized other methods and materials. Our results elucidate a connection between macroscopic $\phi$ and nanostructure that may contribute to the spread of reported $\phi$ for Pt and other surfaces, and may be useful toward more complete descriptions of polycrystalline metals in models of field emission and other related vacuum electronics phenomena, e.g. arc initiation.

cond-mat.mtrl-sci