Transferability of interatomic potentials for germanene (2D germanium)
arXiv:2308.07389 · doi:10.1063/5.0173745
Abstract
The capacities of various interatomic potentials available for elemental germanium, with the scope to choose the potential suitable for the modeling of germanene (2D germanium) allotropes were investigated. Structural and mechanical properties of the flat (F), low-buckled (LB), trigonal dumbbell (TD) and large honeycomb dumbbell (LHD) single-layer germanium (germanene) phases, were obtained using the density functional theory (DFT) and molecular statics (MS) computations with Tersoff, MEAM, Stillinger-Weber, EDIP, ReaxFF and machine-learning-based (ML-IAP) interatomic potentials. A systematic quantitative comparative study and discussion of the findings are given.
arXiv comment14 pages, 2 figures
References in corpus (10)
- Electric Field Effect in Atomically Thin Carbon Films
- Two and one-dimensional honeycomb structures of silicon and germanium
- A Performance and Cost Assessment of Machine Learning Interatomic Potentials
- Recent Progress of the Computational 2D Materials Database (C2DB)
- Metric Tensor Formulation of Strain in Density-Functional Perturbation Theory
- A comment on "The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals"
- Molecular potentials for 2D molybdenum disulphide: transferability and performance
- Proper Orthogonal Descriptors for Efficient and Accurate Interatomic Potentials
- Atomically-thin metallic Si and Ge allotropes with high Fermi velocities
- Transferability of force fields for 2D silicon (silicene)