Atomistic deformation of silicon under triaxial stresses

摘要

This paper presents the structural transitions of diamond cubic silicon under triaxial tension and compression at the atomistic scale using molecular dynamics analysis. The simulation shows under tension, a small portion of the diamond cubic silicon transforms into trigonal planar silicon before fracture and this is a reversible transformation. Under compression, diamond cubic silicon transforms into β-silicon and then to hexagonal prism. On unloading both of these phases shows plasticity.