Transferability in interatomic potentials for carbon. (December 2019)

• Record Type: Journal Article
• Authors: de Tomas, Carla; Aghajamali, Alireza; Jones, Jake L.; Lim, Daniel J.; López, Maria J.; Suarez-Martinez, Irene; Marks, Nigel A.
• Is Part Of: Carbon. Volume 155(2019)
• Page Start: 624
• Page End: 634
• Publication Date: 2019-12
• Subjects: Carbon -- Periodicals; Carbone -- Périodiques; Koolstof; Toepassingen; Electronic journals; 546.681
• DOI: 10.1016/j.carbon.2019.07.074
• Languages: English
• ISSNs: 0008-6223

Abstract

Abstract: Interatomic potentials underpin many atomistic simulations and great effort is devoted to develop and benchmark potentials. In 2016 [Carbon 109, 681–693], we tested six common carbon potentials and compared their ability to describe disordered carbon structures. Here, we expand this study with eight additional potentials: AIREBO, REBO2-S, Erhart/Albe, ABOP, GAP, Tersoff-S, Tersoff/Nordlund and Tersoff with modified cutoff. Using molecular dynamics we produce and anneal amorphous carbon structures of different densities. Characterization using coordination analysis, ring statistics, radial distribution functions and diffraction intensity show that no two potentials give the same result. To address this lack of transferability, we have developed a web application tool, www.carbonpotentials.org which collates all carbon potentials and enables real-time and equivalent comparison. Unlike a traditional publication that is frozen in time, the tool is expandable and can accommodate new potentials and data. Graphical abstract: Image 1