Amorphization-Mediated Si-I to Si-V Phase Transition and Reversible Amorphous-Si-V Phase Memory in Silicon Nanoparticles

Ziye Deng, Reza Namakian, Wei Gao

Molecular dynamics simulations using a Gaussian Approximation Potential (GAP) reveal a stress triaxiality driven, two-step Si-I (diamond cubic) to Si-V (simple hexagonal) phase tra…