Towards an integrated modeling of the plasma-solid interface

Abstract

Solids facing a plasma are a common situation in many astrophysical systems and laboratory setups. Moreover, many plasma technology applications rely on the control of the plasma-surface interaction. However, presently often a fundamental understanding of them is missing, so most technological applications are being developed via trial and error. In the majority of plasma simulations surface processes are either neglected or treated via phenomenological parameters such as sticking coefficients, sputter rates or secondary electron emission coefficients. However, those parameters are known only in some cases and with very limited accuracy. Similarly, while surface physics simulations have often studied the impact of single ions or neutrals, so far, the influence of a plasma medium and correlations between successive impacts have not been taken into account. Such an approach cannot have predictive power. In this paper we discuss in some detail the physical processes a the plasma-solid interface which brings us to the necessity of coupled plasma-solid simulations. We briefly summarize relevant theoretical methods from solid state and surface physics that are suitable to contribute to such an approach and identify four methods. The first are mesoscopic simulations such as kinetic Monte Carlo (KMC) and molecular dynamics (MD) that are able to treat complex processes on large scales but neglect electronic effects. The second are quantum kinetic methods based on the quantum Boltzmann equation that give access to a more accurate treatment of surface processes using simplifying models for the solid. The third approach are ab initio simulations of surface process that are based on density functional theory (DFT) and time-dependent DFT. The fourths are nonequilibrium Green functions that able to treat correlation effects in the material and at the interface.

References in corpus (58)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
• Escaping free-energy minima
• Energy Gaps in Graphene Nanoribbons
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Perspective on density functional theory
• Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
• Yambo: an \textit{ab initio} tool for excited state calculations
• Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
• Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
• Plasma Nanoscience: from Nano-Solids in Plasmas to Nano-Plasmas in Solids
• Optical properties of graphene nanoribbons: the role of many-body effects
• The Uniform Electron Gas at Warm Dense Matter Conditions
• Ab-Initio Molecular Dynamics
• Electronic stopping power in gold: The role of d electrons and the H/He anomaly
• Molecular Dynamics for Low Temperature Plasma-Surface Interaction Studies
• Time-dependent density-functional theory beyond the adiabatic approximation: insights from a two-electron model system
• A brief compendium of time-dependent density-functional theory
• Effects of fast atoms and energy-dependent secondary electron emission yields in PIC/MCC simulations of capacitively coupled plasmas
• Diffusion in a strongly coupled magnetized plasma
• Advanced fluid modelling and PIC/MCC simulations of low-pressure ccrf discharges
• Examining real-time TDDFT non-equilibrium simulations for the calculation of electronic stopping power
• Efficient grid-based method in nonequilibrium Green's function calculations. Application to model atoms and molecules
• Time-dependent second Born calculations for model atoms and molecules in strong laser fields
• Electronic friction-based vibrational lifetimes of molecular adsorbates: Beyond the independent atom approximation
• Electronic stopping power in a narrow band gap semiconductor from first principles
• Including nonlocality in exchange-correlation kernel from time-dependent current density functional theory: Application to the stopping power of electron liquids
• Ab initio transport results for strongly correlated fermions
• Quantum Kinetic Theory for Laser Plasmas. Dynamical Screening in Strong Fields
• Nonequilibrium Green's functions approach to strongly correlated few-electron quantum dots
• Auger neutralization and ionization processes for charge exchange between slow noble gas atoms and solid surfaces
• Electron surface layer at the interface of a plasma and a dielectric wall
• Scattering of a proton with the Li4 cluster: non-adiabatic molecular dynamics description based on time-dependent density-functional theory
• Stopping dynamics of ions passing through correlated honeycomb clusters
• A computationally assisted spectroscopic technique to measure secondary electron emission coefficients in radio frequency plasmas
• Ultrafast dynamics of finite Hubbard clusters - a stochastic mean-field approach
• Absorption of an electron by a dielectric wall
• The exact form of the Bohm criterion for a collisional plasma
• Electron-hole spectra created by adsorption on metals from density-functional theory
• Newns-Anderson model of chemicurrents in H/Cu and H/Ag
• Spectrum of electronic excitations due to the adsorption of atoms on metal surfaces
• Doublon formation by ions impacting a strongly correlated finite lattice system
• Invariance of the Kohn (sloshing) mode in a conserving theory
• Molecular dynamics simulation of gold cluster growth during sputter deposition
• Integrated micro-plasmas in silicon operating in helium
• Many-body theory of the neutralization of strontium ions on gold surfaces
• Merging Features from Green's Functions and Time Dependent Density Functional Theory: A Route to the Description of Correlated Materials out of Equilibrium?
• Ion Impact Induced Ultrafast Electron Dynamics in Correlated Materials and Finite Graphene Clusters
• Ion-induced secondary electron emission from metal surfaces
• Kinetic modeling of the electronic response of a dielectric plasma-facing solid
• Time Reversal Invariance of quantum kinetic equations II: Density operator formalism
• Pseudo-particle approach for charge-transferring molecule-surface collisions
• Extending \textit{ab initio} plasma-surface simulations to experimentally relevant scales
• Foundations of stochastic time-dependent current-density functional theory for open quantum systems: Potential pitfalls and rigorous results
• Microscopic modeling of gas-surface scattering. I. A combined molecular dynamics-rate equation approach
• Microscopic modeling of gas-surface scattering. II. Application to argon atom adsorption on a platinum (111) surface
• Mixed-valence correlations in charge-transferring atom-surface collisions

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• Ab initio simulation of warm dense matter
• Ultrafast Dynamics of Strongly Correlated Fermions -- Nonequilibrium Green Functions and Selfenergy Approximations
• Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment
• Unveiling the role of dielectric trap states on capacitively coupled radio-frequency plasma discharge: dynamic charging behaviors
• Electron microphysics at plasma-solid interfaces
• Accelerating Nonequilibrium Green functions simulations: the G1-G2 scheme and beyond
• Accelerating Nonequilibrium Green functions simulations with embedding selfenergies
• Neutralization dynamics of slow highly charged ions passing through graphene nanoflakes--an embedding self-energy approach
• Introduction and verification of FEDM, an open-source FEniCS-based discharge modelling code
• Doublon production in correlated materials by multiple ion impacts
• Kinetic modeling of the electric double layer at a dielectric plasma-solid interface