Comparison of different interatomic potentials for MD simulations of AlN

HG Xiang and HT Li and XH Peng, COMPUTATIONAL MATERIALS SCIENCE, 140, 113-120 (2017).

DOI: 10.1016/j.commatsci.2017.08.042

As an important semiconductor material as well as promising protective coating material, AlN has attracted increasing attention. In the past decades, the physical and mechanical properties of AlN have been studied by several researchers with molecular dynamics (MD) simulation, using a number of empirical interatomic potentials, but the results differ markedly from each other. It is known that a realistic interatomic potential is significantly important in an accurate MD simulation. In this article, we compared the mechanical and physical properties of AlN obtained with MD simulations using different kinds of typical interatomic potentials, including Tersoff potential, Vashishta potential and Comb3 potential, for the purpose to explore their validity, availability and accuracy in MD simulations. Based on the analysis of the obtained results, we suggested a proper choice of interatomic potentials for AlN in MD simulations. (C) 2017 Elsevier B.V. All rights reserved.

Return to Publications page