Transferability in interatomic potentials for carbon
| Autor: | Daniel J. Lim, Jake L. Jones, Irene Suarez-Martinez, Carla de Tomas, Alireza Aghajamali, María J. López, Nigel A. Marks |
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| Rok vydání: | 2019 |
| Předmět: |
Diffraction
Materials science Transferability chemistry.chemical_element 02 engineering and technology General Chemistry Radial distribution 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Characterization (materials science) Molecular dynamics Amorphous carbon chemistry Chemical physics General Materials Science 0210 nano-technology Carbon |
| Zdroj: | Carbon. 155:624-634 |
| ISSN: | 0008-6223 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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