Pressure-driven structural evolution of amorphous InN

Abstract

Through constant-pressure ab initio simulations, we have uncovered high-pressure phase transformations in amorphous indium nitride for the first time. Our results reveal a distinct two-step progression under compression. Initially, a polyamorphic transition occurs, where the low-density amorphous (LDA) phase transforms into a high-density amorphous (HDA) phase. This HDA structure remains stable in some pressure range and then crystallization initiates, leading to a rocksalt configuration. Upon decompression, the HDA phase reverts to an amorphous network with a slightly higher density and coordination number than the initial LDA state.