Development of the new interatomic potentials for the wurtzite phase of ZnO

XW Wang and XW Sun and T Song and JH Tian and ZJ Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 482 (2022).

DOI: 10.1007/s00339-022-05572-3

A new set of interatomic potentials combining the Morse and Born-Mayer forms is developed via the empirical fitting and ab initio energy surface fitting for the wurtzite phase of ZnO. The fitting values are extracted from the lattice parameters, elastic constants, and energy difference for ZnO with rock-salt and wurtzite phases. The validity and reliability of the interatomic potentials are verified by means of the lattice dynamics, molecular dynamics, and first-principles methods, respectively. The lattice parameters, elastic properties, and structural stabilities of ZnO are accurately reproduced with the new potentials, and the volume ratio is evaluated at high temperature and pressure. The phase transition pressures of ZnO from wurtzite and zinc-blende phases to rock-salt phase are predicted successfully. In addition, the melting temperature is calculated by applying the single-phase and two-phase molecular dynamics simulations approaches for ZnO with wurtzite phase, where the crystallization temperature and coordination number are also investigated through the radial distribution function. Finally, the elastic properties, including bulk modulus, Young's modulus, shear modulus, sound velocity, and elastic anisotropy, of ZnO with wurtzite phase are also explored.

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