Crystallization of the P3Sn4 Phase upon Cooling P2Sn5 Liquid by Molecular Dynamics Simulation Using a Machine Learning Interatomic Potential

Abstract

We performed molecular dynamics simulations to study the crystallization of the P3Sn4 phase from P2Sn5 liquid using a machine learning (ML) interatomic potential with desirable efficiency and accuracy. Our results capture the liquid properties of P2Sn5 at 1300 K, which is well above the melting temperature. The phase separation and crystallization are observed when P2Sn5 liquid is cooled down below 832 and 505 K, respectively. The simulation results are in good agreement with the experimentally observed phase transformation behaviors and provide useful insights into the complex nucleation and crystallization process at the details of atomistic scale. Our work also demonstrated that ML interatomic potentials based on neural network deep learning are robust and capable of accurately describing the energetics and kinetics of complex materials through molecular dynamics simulations.