Molecular dynamics investigation of mechanical behavior and phase transformation in compressed gallium arsenide nanowires

SF Fan and XH Wang and Z Kong and QH Hou and BB Nie and X Wu and RH Wei, PHYSICA B-CONDENSED MATTER, 716, 417712 (2025).

DOI: 10.1016/j.physb.2025.417712

Gallium arsenide (GaAs), known for its superior optical properties, is essential for optoelectronic devices such as near-infrared lasers, solar cells, and photodetectors. Device reliability, however, relies on mechanical performance, making it crucial to understand GaAs nanowire mechanical behavior. This study employs molecular dynamics simulations to investigate the compressive response of 001-oriented GaAs nanowires, focusing on the effects of temperature, size, and aspect ratio. Results show that compressive strength and Young's modulus increase with larger diameters and lower temperatures, while phase transformations are crystallographically dependent, and size effects diminish in larger nanowires. Aspect ratio strongly dictates failure modes: low-aspect-ratio nanowires exhibit shell buckling consistent with Euler's theory, whereas high-aspect-ratio nanowires undergo columnar buckling, which affects phase transformation and dislocation evolution. These findings clarify the link between structural parameters and mechanical behavior, offering guidance for enhancing GaAs nano-wire reliability in advanced optoelectronic applications.

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