Modeling the high-pressure solid and liquid phases of tin from deep potentials with ab initio accuracy

Abstract

Constructing an accurate atomistic model for the high-pressure phases of tin (Sn) is challenging because properties of Sn are sensitive to pressures. We develop machine-learning-based deep potentials for Sn with pressures ranging from 0 to 50 GPa and temperatures ranging from 0 to 2000 K. In particular, we find the deep potential, which is obtained by training the ab initio data from density functional theory calculations with the state-of-the-art SCAN exchange-correlation functional, is suitable to characterize high-pressure phases of Sn. We systematically validate several structural and elastic properties of the {\alpha} (diamond structure), {\beta}, bct, and bcc structures of Sn, as well as the structural and dynamic properties of liquid Sn. The thermodynamics integration method is further utilized to compute the free energies of the {\alpha}, {\beta}, bct, and liquid phases, from which the deep potential successfully predicts the phase diagram of Sn including the existence of the triple-point that qualitatively agrees with the experiment.