Mechanisms of energy redistribution in the scattering of hydrogen atoms off tungsten surfaces
Keywords:
molecular dynamics, scattering of atoms off surfaces, Langevin equation, quantum trajectory method, Lattice Boltzmann methodAbstract
Introduction: It was studied the collision and diffusion of hydrogen atoms on metallic surfaces, focusing on materials with potential applications in the design of components for future nuclear fusion reactors.
Objectives: To evaluate the influence of the structure and coverage of the metallic surface structure on the scattering probability and energy transfer during gas-surface interaction.
Methods: It was performed molecular dynamics with electronic friction simulations. They are calculated the hydrogen-substrate interactions and the surface electron density using density functional theory. It is described the possible formation of resonant states within the Interacting Quantum Trajectories representation.
Results: The results of the simulations reproduce the trends observed in experimental spectra of translational energy losses of hydrogen gas impinging on tungsten surfaces. Additionally, the simulations allowed to quantify the influence of surface coverage, hydrogen-substrate interactions and the surface structure on the shape of the energy loss spectra.
Conclusions: The simulations performed provide a deeper understanding of phenomena that determine, on a microscopic scale, the efficiency of energy transfer during collisions of hydrogen atoms with tungsten surfaces, and their dependence on the surface geometry. The versatility of some of the developed methods made it possible to apply them also to diffusive processes of different nature (e.g., optical lattices, coastal processes).
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