Mr. Daniel Alexandre Rolón Profile

Daniel Alexandre Rolón

at Technische Univ Berlin

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Proceedings Article | 3 October 2023 Presentation + Paper

Simulation of gallium phosphide cutting mechanism in ductile regime using molecular dynamics

M. R. P. M. Tavares, D. Rolon, J. Kober, S. Kühne, R. Schroeter, D. Oberschmidt

Proceedings Volume 12653, 1265306 (2023) https://doi.org/10.1117/12.2677547

KEYWORDS: Diamond, Crystals, Mathematical modeling, Silicon, Deformation, Computer simulations, Semiconductors

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Gallium Phosphide (GaP) is a semiconductor with advantageous optical properties for near- and middle infrared optical systems. However, optical applications of GaP are limited by its current low machinability. To cut brittle semiconductors such as GaP and generate optical quality surfaces, it is necessary to induce a High-Pressure Phase Transformation (HPPT) so that a phase is formed that behaves ductile when machined. Along the cutting process this can be achieved by applying a negative rake angle. Otherwise, cracks will appear on the machined surface, worsening its optical capabilities. A HPPT of GaP happens at an atomic scale when a zincblende structure changes into a β-tin one. The β-tin structure behaves ductile and is metastable. Hence, the metastable β-tin phase cannot be observed during the cutting process. Therefore, atomistic simulation, such as Classic Molecular Dynamics Simulation (CMDS), is required to study the machinability under HPPT. In this work, CMDS were used to analyze GaP cutting mechanisms. A diamond tool was modelled with a cutting edge radius r_β = 10 nm, rake angle γ = -20 º, and clearance angle α = 10 º. The cut was performed with a depth of cut a_p = 12 nm along the [100]-direction in a zincblende GaP workpiece. Stacking faults were found on the shear zone, {111}-planes, by two different post processes approaches. HPPT was found in the deformation zone only. A stagnation zone was found in front of the cutting edge proceeding a crack nucleation.

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