Interatomic potential for predicting the thermal conductivity of zirconium trisulfide monolayers with molecular dynamics

摘要

We present here a new interatomic potential parameter set to predict the thermal conductivity of zirconium trisulfide monolayers. The generated Tersoff-type force field is parameterized using data collected with first-principles calculations. We use non-equilibrium molecular dynamics simulations to predict the thermal conductivity. The generated parameters result in very good agreement in structural, mechanical, and dynamical parameters. The room temperature lattice thermal conductivity (κ) of the considered crystal is predicted to be κ_(xx) = 25.69 Wm~(-1) K~(-1) and κ_(yy) = 42.38 Wm~(-1) K~(-1), which both agree well with their corresponding first-principles values with a discrepancy of less than 5%. Moreover, the calculated k variation with temperature (200 and 400 K) are comparable within the framework of the accuracy of both first-principles and molecular dynamics simulations.