A1 Refereed original research article in a scientific journal
Van Vleck second moments and hydrogen diffusion in YH2.1-measurements and simulations
Authors: Goc R, Zogal OJ, Vuorimaki AH, Ylinen EE
Publisher: ACADEMIC PRESS INC ELSEVIER SCIENCE
Publication year: 2004
Journal:: Solid State Nuclear Magnetic Resonance
Journal name in source: SOLID STATE NUCLEAR MAGNETIC RESONANCE
Journal acronym: SOLID STATE NUCL MAG
Volume: 25
Issue: 1-3
First page : 133
Last page: 137
Number of pages: 5
ISSN: 0926-2040
DOI: https://doi.org/10.1016/j.ssnmr.2003.03.009
Abstract
In these preliminary studies, the Monte Carlo simulations were performed for tetrahedral-octahedral exchanges while direct tetrahedral-tetrahedral jumps were neglected for simplicity. Three models of hydrogen diffusion, differing in the maximum jump lengths allowed for a given model, were considered. These lengths were taken as the distances from the hydrogen attempting to jump to the first (INN), second (2NN), and third (3NN) nearest neighbor position able to accept the jumping atom. Assuming the same attempt frequency nu(0) = 6.0 x 10(12) s(-1) for all three models, the activation energies giving the best fit to experimental data were 0.5, 0.54, and 0.55 eV for 1NN, 2NN, and 3NN models, respectively. (C) 2003 Elsevier Inc. All rights reserved.
In these preliminary studies, the Monte Carlo simulations were performed for tetrahedral-octahedral exchanges while direct tetrahedral-tetrahedral jumps were neglected for simplicity. Three models of hydrogen diffusion, differing in the maximum jump lengths allowed for a given model, were considered. These lengths were taken as the distances from the hydrogen attempting to jump to the first (INN), second (2NN), and third (3NN) nearest neighbor position able to accept the jumping atom. Assuming the same attempt frequency nu(0) = 6.0 x 10(12) s(-1) for all three models, the activation energies giving the best fit to experimental data were 0.5, 0.54, and 0.55 eV for 1NN, 2NN, and 3NN models, respectively. (C) 2003 Elsevier Inc. All rights reserved.
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