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

F Saiz and Y Karaaslan and R Rurali and C Sevik, JOURNAL OF APPLIED PHYSICS, 129, 155105 (2021).

DOI: 10.1063/5.0046823

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 ( kappa) of the considered crystal is predicted to be kappa x x = 25.69Wm - 1K - 1 and kappa y y = 42.38Wm - 1K - 1, which both agree well with their corresponding first-principles values with a discrepancy of less than 5%. Moreover, the calculated kappa variation with temperature (200 and 400 K) are comparable within the framework of the accuracy of both first-principles and molecular dynamics simulations.

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