Development of a 2NN-MEAM potential for boron

Abstract

In this paper, we present the first work in developing a second nearest-neighbor modified embedded atom method (2NN-MEAM) potential function that can be used to model interatomic interactions in both [Formula: see text] boron and [Formula: see text] boron polymorphs. To fit the potential parameters by optimization, some physical properties and elastic constants of boron, calculated from the density functional theory, are adopted as the targets in the objective function. The developed potential is utilized in molecular dynamics (MD) simulations to calculate the physical, mechanical, and thermal properties of [Formula: see text] boron and [Formula: see text] boron. A comprehensive comparison is conducted between the MD simulations and various experimental studies if available to validate the developed potential function. It is concluded that the developed 2NN-MEAM potential can be practically employed in MD modeling and simulation of boron. This work will also enhance the future development of binary potentials for boron compounds to study boron-based composites via MD.