Amorphous silicon structures generated using a moment tensor potential and the activation relaxation technique nouveau

Abstract: Preparing realistic atom-scale models of amorphous silicon (a-Si) is a decades-old condensed matter physics challenge. Herein, we combine the Activation Relaxation Technique nouveau (ARTn) to a Moment Tensor Potential (MTP) to generate seven a-Si models containing between 216 and 4096 atoms. A thorough analysis of their short-range and medium-range structural properties is performed, alongside assessments of excess energy and mechanical properties. The seven ARTn-MTP models are compared with available experimental data and other high quality a-Si models present in the literature. The seven ARTn-MTP a-Si models are in excellent agreement with available experimental data. Notably, several of our models, including the 216-atom, 512-atom, and 1000-atom a-Si models, exhibit low coordination defects without any traces of crystalline grains. Historically overlooked in previous research, our study underlines the need to assess the validity of the continuous random-network hypothesis for the description of perfect amorphous model by characterizing local crystalline environment and to explore the crystallisation process of a-Si through modelling.