title: First-principles calculations of helium and neon desorption from cavities in silicon.
abstract: Combining density functional theory, the nudged elastic band technique, and the ultradense fluid model, we investigated the desorption process of He and Ne in silicon. Our results show that the internal surfaces of gas-filled bubbles are not a limiting factor during desorption experiments, since the surface reconstruction opens diffusion paths easier than in the bulk. We show that the vibrational contribution to the energy of helium in the bulk has to be considered in order to determine realistic pressures in the bubbles, when comparing experiments and simulations. At the maximum of desorption, an average pressure of 1-2 GPa is computed.
authors.affiliation: Department of Physics and Mechanics of Materials, Institut P', CNRS-Université de Poitiers-ENSMA UPR 3346, SP2MI, BP 30179, F-86962 Futuroscope Chasseneuil Cedex, France.
authors.forename: A Charaf
authors.initials: AC
authors.lastname: Eddin
authors.forename: L
authors.initials: L
authors.lastname: Pizzagalli
mesh_terms: D000327:Adsorption; D004058:Diffusion; D004548:Elasticity; D006371:Helium / Q000737:chemistry*; D008027:Light; D008968:Molecular Conformation; D009356:Neon / Q000737:chemistry*; D010825:Physics / Q000379:methods*; D011312:Pressure; D012825:Silicon / Q000737:chemistry*; D013696:Temperature
chemical_list: D006371:Helium; D009356:Neon; D012825:Silicon