Effective Interatomic Potentials Based on The First-Principles Material Database

Abstract

Effective interatomic potentials are frequently utilized for large-scale simulations of materials. In this work, we generate an effective interatomic potential, with Niobium as an example, using the force-matching method derived from a material database which is created by the first-principle molecular dynamics. It is found that the potentials constructed in the present work are more transferable than other existing potential models. We further discuss how the first-principles material database should be organized for generation of additional potential.

Keywords

• Interatomic potentials
• Force-matching method
• First-principles calculations
• Material database
• Molecular dynamics