Fitting of the TB-SMA interatomic potentials for Pt/Cu(111) surface alloy
arXiv:1802.09965 · doi:10.1016/j.jallcom.2018.05.335
Abstract
In this paper we present new parameters of the TB-SMA interatomic potentials for the Pt/Cu(111) surface alloy. The parameters are fitted using both the experimental and {\it ab initio} data. The potentials reproduce not only the bulk properties of copper and platinum, but also the energy characteristics of the Pt/Cu(111) surface alloy. The potentials can be used for the simulations of the growth of the Pt/Cu(111) surface alloy on the atomic scale.
4 pages, 1 figure
References in corpus (6)
- Quantum properties of atomic-sized conductors
- The Kinetic Activation-Relaxation Technique: A Powerful Off-lattice On-the-fly Kinetic Monte Carlo Algorithm
- Self-learning Kinetic Monte-Carlo method: application to Cu(111)
- Self-Learning Kinetic Monte Carlo Simulations of Al Diffusion in Mg
- A three-dimensional self-learning kinetic Monte Carlo model: application to Ag(111)
- Controlled healing of graphene nanopores