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Title: Transport of hydrogen in metals with occupancy dependent trap energies

Common diffusion trapping models for modeling hydrogen transport in metals are limited to traps with single de-trapping energies and a saturation occupancy of one. While they are successful in predicting typical mono isotopic ion implantation and thermal degassing experiments, they fail at describing recent experiments on isotope exchange at low temperatures. This paper presents a new modified diffusion trapping model with fill level dependent de-trapping energies that can also explain these new isotope exchange experiments. Density function theory (DFT) calculations predict that even mono vacancies can store between 6 and 12 H atoms with de-trapping energies that depend on the fill level of the mono vacancy. The new fill level dependent diffusion trapping model allows to test these DFT results by bridging the gap in length and time scale between DFT calculations and experiment.
Authors:
; ;  [1]
  1. Max-Planck-Institut für Plasmaphysik, Boltzmannstraße 2, D-85748 Garching b. München (Germany)
Publication Date:
OSTI Identifier:
22305774
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 13; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMS; DEGASSING; DENSITY; DENSITY FUNCTIONAL METHOD; DIFFUSION; HYDROGEN; METALS; MOBILITY; SATURATION; SIMULATION; TRAPPING; TRAPS; VACANCIES