Molecular-Dynamics Simulations of the Incommensurate Phase of Krypton on Graphite Using More than 100 000 Atoms

Abstract

The incommensurate phase of krypton on graphite is studied by use of the molecular-dynamics simulation technique for systems with graphite substrate dimensions comparable to present-day laboratory capabilities. At low temperature and for all coverages, honeycomb networks of "heavy" domain walls are observed for the first time. With increasing temperature, distortion from the perfect honeycomb structure becomes more prevalent, characterized by significant fluctuations from the symmetry directions, wall thickening, and wall roughening.