Transferability in interatomic potentials for carbon

C de Tomas and A Aghajamali and JL Jones and DJ Lim and MJ Lopez and I Suarez-Martinez and NA Marks, CARBON, 155, 624-634 (2019).

DOI: 10.1016/j.carbon.2019.07.074

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, 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. (C) 2019 Elsevier Ltd. All rights reserved.

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