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H Motion in Pd and Nb: A Molecular-Dynamics Study

Published online by Cambridge University Press:  01 January 1992

Yinggang Li and
Göran Wahnström
Yinggang Li
Affiliation:
Institute of Theoretical Physics, Chalmers University of Technology and University of Göteborg, S-412 96 Göteborg, Sweden
Göran Wahnström
Affiliation:
Department of Applied Physics, Chalmers University of Technology and University of Göteborg, S-412 96 Göteborg, Sweden
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Abstract

Based on realistic many-body potentials molecular-dynamics simulations are carried out for PdH0.03 and NbH0.02. The H motion is investigated at two different temperatures, T = 300 and 600K, paying attention to the vibrational and diffusive motion. We find that the motion of H in Nb, a bcc metal, is more complicated than in Pd, a fee metal, and the differences are discussed. When detailed comparison is made with quasielastic neutron scattering data for H in Pd at 600K, we argue that in order to characterize the diffusion correctly, one has to include nonadiabatic effects.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992, 537
Copyright
Copyright © Materials Research Society 1993

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References

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