|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Algorithm Development in Materials Science and Engineering
||High-throughput Evaluation and Comparison of Classical Interatomic-potentials: Structural, Elastic, Defect, Surface and Phonon Properties
||Kamal Choudhary, Francesca Tavazza
|On-Site Speaker (Planned)
Classical empirical potentials/force-fields (FF) provide atomistic insights into material phenomena through molecular dynamics and Monte Carlo simulations. Despite their wide applicability, a systematic evaluation of materials properties using such potentials needs to be carried out. To address this issue, we computed energetics, elastic properties, point defects, surface and phonon properties of variety of materials such as metals and ceramics using a wide range of empirical potentials and compared them to density functional theory (DFT) as well as to experimental data, where available. The database currently consists of more than 5000 entries, and it is still increasing. We also include computational tools for convex-hull plots for DFT and FF calculations. The data covers 1471 materials and 116 force-fields. The data is publicly available at http://www.ctcms.nist.gov/∼knc6/periodic.html in a user-friendly way designed to enable further material design and discovery.
||Planned: Supplemental Proceedings volume