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Noemi Leick

Publications and source records attributed to Noemi Leick.

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Spatiotemporal Dynamics of Hydrogen Plasma Smelting Reduction of iron ore: A Multi-Species Diagnostic Approach

Plasma-based mineral-processing routes, such as hydrogen plasma smelting reduction (HPSR), which converts iron-ore fines directly to liquid metal in a single scalable step are commonly modeled by treating the arc as a spatially uniform heat source. Yet the reduction chemistry is governed by the strongly non-uniform conditions at the plasma-melt interface, which spatially averaged diagnostics cannot resolve. Here we spatially and temporally resolve the arc of a transferred arc HPSR reactor using multi-species optical emission spectroscopy (OES), in which neutral and ionic argon (Ar I, Ar II), hydrogen Balmer, and neutral iron (Fe I) emissions serve as intrinsic spatial filters set by their differing ionization thresholds. Combined with infrared thermography of the melt surface and an LTE thermal-plasma model validated against the benchmark free-burning argon arc, the measurements reveal a strongly stratified, non-isothermal discharge: an argon-defined core (>10,000 K), a partially recombined Balmer envelope (7,000-10,000 K), and an Fe I-traced interfacial boundary layer (3,000-4,000 K) directly above a melt surface at ~1,900-2,300 K. Across this steep thermal drop, positive hydrogen ions recombine before reaching the surface, so the reductant flux delivered to the oxide is overwhelmingly neutral; atomic hydrogen (H) and vibrationally excited molecular hydrogen H2(v), rather than the energetic ions often assumed. The measured electron density and excitation temperature bound the interfacial ionization. These findings redefine the boundary conditions for kinetic modeling of plasma-based ore reduction and establish a spatially resolved multi-species diagnostic framework transferable across plasma mineral-processing systems.

physics.plasm-ph

Extending SLUSCHI for Automated Diffusion Calculations

We present an extension of the SLUSCHI package (Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces) to enable automated diffusion calculations from first-principles molecular dynamics. While the original SLUSCHI workflow was designed for melting temperature estimation via solid-liquid coexistence, we adapt its input and output handling to isolate the volume search stage and generate one production trajectory suitable for diffusion analysis. Post-processing tools parse VASP outputs, compute mean-square displacements (MSD), and extract tracer diffusivities using the Einstein relation with robust error estimates through block averaging. Diagnostic plots, including MSD curves, running slopes, and velocity autocorrelations, are produced automatically to help identify diffusive regimes. The method has been validated through representative case studies: self- and inter-diffusion in Al-Cu liquid alloys, sublattice melting in Li_7La_3Zr_2O_12 and Er_2O_3, interstitial oxygen transport in bcc and fcc Fe, and oxygen diffusivity in Fe-O liquids with variable Si and Al contents. Viscosity and diffusivity are linked through the Stokes-Einstein relation, with composition dependence assessed via simple linear mixing. This capability broadens SLUSCHI from melting-point predictions to transport property evaluation, enabling high-throughput, fully first-principles datasets of diffusion coefficients and viscosities across metals and oxides.

cond-mat.mtrl-sci