Effects of crystal lattice integrity on molybdenum sputtering with a combined steady-state incident atom distribution theory and MD simulation

HL Huang and GY Zhang and JX Ning and WR Ni and L Cai and XD Wang, ACTA MATERIALIA, 294, 121128 (2025).

DOI: 10.1016/j.actamat.2025.121128

Material surfaces subjected to low-energy ion incidence experience dynamic changes in their composition and density owing to implantation and compound formation. We propose a fundamental assumption (Y-in = 1) for long-term steady-state incidence. Subsequently, a novel theory is proposed to describe the distribution of incident atom proportions on a material surface as a function of depth under steady-state conditions. The theory is based on the lifetime prediction and extension of an accelerator grid in a high-power electric propulsion thruster system. As compared with experimental results, the simulated sputtering yield is lower for theta < 25 degrees and theta > 70 degrees and higher for 25 degrees < theta < 70 degrees These results and scanning electron microscopy observations demonstrate that the differences between the microscopic simulations and macroscopic experimental results of the sputtering yield are due to the 'crater' structure on the material surface, which alters the average incident angle. The proposed theory and algorithm can be utilized to develop steady-state sputtering models in the field of classical mechanics.

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